@@ -32,34 +33,36 @@ public class ChemicalEquilibrium implements java.io.Serializable { private static final int STAGNATION_LIMIT = 10; /** - * Iteration threshold to switch from simple to derivative-based iterations. First iterations use simple M_matrix - * (cheap), then switch to derivatives for faster quadratic convergence near the solution. + * Iteration threshold to switch from simple to derivative-based iterations. First iterations use + * simple M_matrix (cheap), then switch to derivatives for faster quadratic convergence near the + * solution. */ private static final int DERIVATIVE_SWITCH_ITERATION = 5; /** - * Error threshold to switch to derivative-based iterations. When relative error falls below this, use derivatives for - * faster convergence. + * Error threshold to switch to derivative-based iterations. When relative error falls below this, + * use derivatives for faster convergence. */ private static final double DERIVATIVE_SWITCH_ERROR = 1e-3; /** - * Flag to enable fugacity coefficient derivatives in M_matrix. When true, uses init(3) for derivative calculations - * and includes dln(fugacity)/dN terms for more accurate Newton steps. Default is false for backward compatibility and - * performance. + * Flag to enable fugacity coefficient derivatives in M_matrix. When true, uses init(3) for + * derivative calculations and includes dln(fugacity)/dN terms for more accurate Newton steps. + * Default is false for backward compatibility and performance. */ private boolean useFugacityDerivatives = false; /** - * Flag to enable automatic switching to derivatives after initial iterations. When true, starts with simple - * iterations then switches to derivatives for faster convergence. + * Flag to enable automatic switching to derivatives after initial iterations. When true, starts + * with simple iterations then switches to derivatives for faster convergence. */ private boolean useAdaptiveDerivatives = false; /** - * Flag to enable the full Smith-Missen M-matrix with the -1/n_t coupling term. When true, uses M_ij = δ_ij/n_i - - * 1/n_t instead of the simplified M_ij = δ_ij/n_i. The full form provides better quadratic convergence near the - * solution but may be less stable for some systems. Default is false for backward compatibility and stability. + * Flag to enable the full Smith-Missen M-matrix with the -1/n_t coupling term. When true, uses + * M_ij = δ_ij/n_i - 1/n_t instead of the simplified M_ij = δ_ij/n_i. The full form provides + * better quadratic convergence near the solution but may be less stable for some systems. Default + * is false for backward compatibility and stability. */ private boolean useFullMMatrix = false; @@ -160,8 +163,8 @@ public ChemicalEquilibrium(double[][] A_matrix, double[] b_element, SystemInterf for (int i = 0; i < components.length; i++) { if (components[i].getComponentName().equals("water")) { - waterNumb = i; - break; + waterNumb = i; + break; } } system.init(1, phasenumb); @@ -179,13 +182,14 @@ public ChemicalEquilibrium(double[][] A_matrix, double[] b_element, SystemInterf public void calcRefPot() { for (int i = 0; i < components.length; i++) { // calculates the reduced chemical potential mu/RT - this.chem_ref[i] = components[i].getReferencePotential() / (R * system.getPhase(phasenumb).getTemperature()); + this.chem_ref[i] = + components[i].getReferencePotential() / (R * system.getPhase(phasenumb).getTemperature()); logactivityVec[i] = 0.0; if (components[i].calcActivity()) { - logactivityVec[i] = system.getPhase(phasenumb).getLogActivityCoefficient(components[i].getComponentNumber(), - components[waterNumb].getComponentNumber()); - // System.out.println("activity " + Math.exp(logactivityVec[i]) + " " + - // components[i].getComponentName()); + logactivityVec[i] = system.getPhase(phasenumb).getLogActivityCoefficient( + components[i].getComponentNumber(), components[waterNumb].getComponentNumber()); + // System.out.println("activity " + Math.exp(logactivityVec[i]) + " " + + // components[i].getComponentName()); } } } @@ -202,62 +206,63 @@ public void chemSolve() { // If using fugacity derivatives, need init(3) for derivative calculations if (useFugacityDerivatives) { try { - system.init(3, phasenumb); + system.init(3, phasenumb); } catch (Exception ex) { - logger.debug("Failed to init(3) for derivatives, falling back to simple M_matrix"); + logger.debug("Failed to init(3) for derivatives, falling back to simple M_matrix"); } } for (int i = 0; i < NSPEC; i++) { n_mol[i] = system.getPhase(phasenumb).getComponents()[components[i].getComponentNumber()] - .getNumberOfMolesInPhase(); + .getNumberOfMolesInPhase(); for (int k = 0; k < NSPEC; k++) { - if (k == i) { - kronDelt = 1.0; - } else { - kronDelt = 0.0; - } - // M_matrix definition: M_ij = δ_ij/n_i for the simplified ideal case - // The full Smith-Missen formulation uses M_ij = δ_ij/n_i - 1/n_t - // The -1/n_t term couples all species through total moles and improves convergence - // near the solution, but may be less stable for some systems. - // Protect against division by zero using MIN_MOLES - double molesForDiv = Math.max(MIN_MOLES, - system.getPhase(phasenumb).getComponents()[components[i].getComponentNumber()].getNumberOfMolesInPhase()); - M_matrix[i][k] = kronDelt / molesForDiv; - - // Add the -1/n_t coupling term if full M-matrix is enabled - if (useFullMMatrix) { - M_matrix[i][k] -= 1.0 / Math.max(MIN_MOLES, n_t); - } - - // Add fugacity coefficient derivative if enabled - // dfugdn contains: δ_ij/n_i - 1/n_t + ∂ln(φ_i)/∂n_j - // The original M_matrix is just δ_ij/n_i (ideal, no mixing term) - // To add non-ideal effects, we need ∂ln(φ_i)/∂n_j = dfugdn - δ_ij/n_i + 1/n_t - if (useFugacityDerivatives) { - try { - int compNumI = components[i].getComponentNumber(); - int compNumK = components[k].getComponentNumber(); - double dfugdN = system.getPhase(phasenumb).getComponent(compNumI).getdfugdn(compNumK); - if (!Double.isNaN(dfugdN) && !Double.isInfinite(dfugdN)) { - // Extract just the non-ideal part: ∂ln(φ)/∂n = dfugdn - δ/n + 1/n_t - double idealPart = (i == k ? 1.0 / molesForDiv : 0.0) - 1.0 / n_t; - double nonIdealPart = dfugdN - idealPart; - M_matrix[i][k] += nonIdealPart; - } - } catch (Exception ex) { - // Derivative not available, use ideal term only - } - } - - // System.out.println("dfugdn " - // +system.getPhase(phasenumb).getComponent(i).logfugcoefdNi(this.system.getPhase(phasenumb), - // i)); - // if (i == k) System.out.println("n " - // +system.getPhase(phasenumb).getComponents()[components[i].getComponentNumber()].getNumberOfMolesInPhase() - // ); + if (k == i) { + kronDelt = 1.0; + } else { + kronDelt = 0.0; + } + // M_matrix definition: M_ij = δ_ij/n_i for the simplified ideal case + // The full Smith-Missen formulation uses M_ij = δ_ij/n_i - 1/n_t + // The -1/n_t term couples all species through total moles and improves convergence + // near the solution, but may be less stable for some systems. + // Protect against division by zero using MIN_MOLES + double molesForDiv = Math.max(MIN_MOLES, + system.getPhase(phasenumb).getComponents()[components[i].getComponentNumber()] + .getNumberOfMolesInPhase()); + M_matrix[i][k] = kronDelt / molesForDiv; + + // Add the -1/n_t coupling term if full M-matrix is enabled + if (useFullMMatrix) { + M_matrix[i][k] -= 1.0 / Math.max(MIN_MOLES, n_t); + } + + // Add fugacity coefficient derivative if enabled + // dfugdn contains: δ_ij/n_i - 1/n_t + ∂ln(φ_i)/∂n_j + // The original M_matrix is just δ_ij/n_i (ideal, no mixing term) + // To add non-ideal effects, we need ∂ln(φ_i)/∂n_j = dfugdn - δ_ij/n_i + 1/n_t + if (useFugacityDerivatives) { + try { + int compNumI = components[i].getComponentNumber(); + int compNumK = components[k].getComponentNumber(); + double dfugdN = system.getPhase(phasenumb).getComponent(compNumI).getdfugdn(compNumK); + if (!Double.isNaN(dfugdN) && !Double.isInfinite(dfugdN)) { + // Extract just the non-ideal part: ∂ln(φ)/∂n = dfugdn - δ/n + 1/n_t + double idealPart = (i == k ? 1.0 / molesForDiv : 0.0) - 1.0 / n_t; + double nonIdealPart = dfugdN - idealPart; + M_matrix[i][k] += nonIdealPart; + } + } catch (Exception ex) { + // Derivative not available, use ideal term only + } + } + + // System.out.println("dfugdn " + // +system.getPhase(phasenumb).getComponent(i).logfugcoefdNi(this.system.getPhase(phasenumb), + // i)); + // if (i == k) System.out.println("n " + // +system.getPhase(phasenumb).getComponents()[components[i].getComponentNumber()].getNumberOfMolesInPhase() + // ); } } // printComp(); @@ -280,7 +285,8 @@ public void chemSolve() { // calculates the reduced chemical potential mu/RT // Protect against log(0) by ensuring minimum moles double molesInPhase = Math.max(MIN_MOLES, - system.getPhase(phasenumb).getComponents()[components[i].getComponentNumber()].getNumberOfMolesInPhase()); + system.getPhase(phasenumb).getComponents()[components[i].getComponentNumber()] + .getNumberOfMolesInPhase()); chem_pot[i] = chem_ref[i] + Math.log(molesInPhase) - Math.log(n_t) + logactivity; // System.out.println("chem ref pot " + chem_pot[i]); } @@ -293,7 +299,8 @@ public void chemSolve() { try { M_inv_AT = M_Jama_matrix.solve(A_Jama_matrix.transpose()); } catch (Exception e) { - M_inv_AT = solveLeastSquares(M_Jama_matrix, A_Jama_matrix.transpose()); + M_inv_AT = new Matrix(LinearAlgebraOps.solveLeastSquares(M_Jama_matrix.getArrayCopy(), + A_Jama_matrix.transpose().getArrayCopy())); } AMA_matrix = A_Jama_matrix.times(M_inv_AT); // Similarly for AMU: M * Y = mu^T -> Y = M.solve(mu^T), then AMU = A * Y @@ -301,7 +308,8 @@ public void chemSolve() { try { M_inv_mu = M_Jama_matrix.solve(chem_pot_Jama_Matrix.transpose()); } catch (Exception e) { - M_inv_mu = solveLeastSquares(M_Jama_matrix, chem_pot_Jama_Matrix.transpose()); + M_inv_mu = new Matrix(LinearAlgebraOps.solveLeastSquares(M_Jama_matrix.getArrayCopy(), + chem_pot_Jama_Matrix.transpose().getArrayCopy())); } AMU_matrix = A_Jama_matrix.times(M_inv_mu); Matrix nmol = new Matrix(n_mol, 1); @@ -351,23 +359,25 @@ public void chemSolve() { // Check if solution is valid (no NaN or Inf) boolean validSolution = true; for (int i = 0; i <= NELE && validSolution; i++) { - double val = x_solve.get(i, 0); - if (Double.isNaN(val) || Double.isInfinite(val)) { - validSolution = false; - } + double val = x_solve.get(i, 0); + if (Double.isNaN(val) || Double.isInfinite(val)) { + validSolution = false; + } } if (!validSolution) { - // Try pseudo-inverse for numerically unstable cases - x_solve = solveLeastSquares(A_solve, b_solve); + // Try pseudo-inverse for numerically unstable cases + x_solve = new Matrix( + LinearAlgebraOps.solveLeastSquares(A_solve.getArrayCopy(), b_solve.getArrayCopy())); } } catch (Exception ex) { // Matrix is singular or near-singular, use pseudo-inverse try { - x_solve = solveLeastSquares(A_solve, b_solve); + x_solve = new Matrix( + LinearAlgebraOps.solveLeastSquares(A_solve.getArrayCopy(), b_solve.getArrayCopy())); } catch (Exception ex2) { - logger.error("Both regular and least-squares solve failed: " + ex2.getMessage()); - x_solve = new Matrix(NELE + 1, 1); // Zero solution as fallback + logger.error("Both regular and least-squares solve failed: " + ex2.getMessage()); + x_solve = new Matrix(NELE + 1, 1); // Zero solution as fallback } } // d_n_t = x_solve.get(NELE,0)*n_t; @@ -380,7 +390,8 @@ public void chemSolve() { try { M_inv_rhs = M_Jama_matrix.solve(rhs); } catch (Exception e) { - M_inv_rhs = solveLeastSquares(M_Jama_matrix, rhs); + M_inv_rhs = new Matrix( + LinearAlgebraOps.solveLeastSquares(M_Jama_matrix.getArrayCopy(), rhs.getArrayCopy())); } dn_matrix = M_inv_rhs.plus(new Matrix(n_mol, 1).transpose().times(x_solve.get(NELE, 0))); d_n = dn_matrix.transpose().getArray()[0]; @@ -392,23 +403,24 @@ public void chemSolve() { *
* *- * Updates the moles in the reactive phase based on the calculated n_mol values from the Newton solver. Uses - * Phase.addMolesChemReac with totdn=0 to only affect phase moles without corrupting the total system moles (which - * would violate element conservation). + * Updates the moles in the reactive phase based on the calculated n_mol values from the Newton + * solver. Uses Phase.addMolesChemReac with totdn=0 to only affect phase moles without corrupting + * the total system moles (which would violate element conservation). *
*/ public void updateMoles() { upMoles++; for (int i = 0; i < components.length; i++) { int compNum = components[i].getComponentNumber(); - double currentMoles = system.getPhase(phasenumb).getComponents()[compNum].getNumberOfMolesInPhase(); + double currentMoles = + system.getPhase(phasenumb).getComponents()[compNum].getNumberOfMolesInPhase(); double targetMoles; if (n_mol[i] > MIN_MOLES) { - targetMoles = n_mol[i]; + targetMoles = n_mol[i]; } else { - // Use MIN_MOLES to maintain element balance while avoiding zero/negative moles - // This is more consistent than arbitrary scaling which violates conservation - targetMoles = MIN_MOLES; + // Use MIN_MOLES to maintain element balance while avoiding zero/negative moles + // This is more consistent than arbitrary scaling which violates conservation + targetMoles = MIN_MOLES; } double dn = targetMoles - currentMoles; @@ -420,20 +432,21 @@ public void updateMoles() { // Update phase total moles to match sum of component moles double phaseTotalMoles = 0; for (int i = 0; i < components.length; i++) { - phaseTotalMoles += system.getPhase(phasenumb).getComponents()[components[i].getComponentNumber()] - .getNumberOfMolesInPhase(); + phaseTotalMoles += + system.getPhase(phasenumb).getComponents()[components[i].getComponentNumber()] + .getNumberOfMolesInPhase(); } // Also include any non-reactive components for (int i = 0; i < system.getPhase(phasenumb).getNumberOfComponents(); i++) { boolean isReactive = false; for (int j = 0; j < components.length; j++) { - if (components[j].getComponentNumber() == i) { - isReactive = true; - break; - } + if (components[j].getComponentNumber() == i) { + isReactive = true; + break; + } } if (!isReactive) { - phaseTotalMoles += system.getPhase(phasenumb).getComponent(i).getNumberOfMolesInPhase(); + phaseTotalMoles += system.getPhase(phasenumb).getComponent(i).getNumberOfMolesInPhase(); } } ((neqsim.thermo.phase.Phase) system.getPhase(phasenumb)).numberOfMolesInPhase = phaseTotalMoles; @@ -468,112 +481,115 @@ public boolean solve() { try { do { - p++; - errOld = error; - error = 0.0; - - // Adaptive derivative switching: enable derivatives after initial iterations - // or when error is small enough for quadratic convergence to help - if (useAdaptiveDerivatives && !useFugacityDerivatives) { - if (p >= DERIVATIVE_SWITCH_ITERATION || errOld < DERIVATIVE_SWITCH_ERROR) { - useFugacityDerivatives = true; - logger.debug("Chemical equilibrium: switching to derivatives at iteration " + p + ", error=" + errOld); - } - } - - this.chemSolve(); - - // Early exit if chemSolve produced invalid results - if (dn_matrix == null) { - logger.warn("Chemical equilibrium: dn_matrix is null at iteration " + p); - break; - } - - double step1 = step(); - - for (int i = 0; i < NSPEC; i++) { - double molesInPhase = system.getPhase(phasenumb).getComponents()[components[i].getComponentNumber()] - .getNumberOfMolesInPhase(); - - // Skip if moles are too small to avoid division issues - if (molesInPhase < MIN_MOLES) { - continue; - } - - double dnValue = dn_matrix.get(i, 0); - - // Check for NaN or Infinite values - if (Double.isNaN(dnValue) || Double.isInfinite(dnValue)) { - logger.debug("Chemical equilibrium: NaN/Inf detected in dn_matrix at iteration " + p); - error = Double.NaN; - break; - } - - if (Math.abs(dnValue) / molesInPhase > 1e-15) { - thisError = Math.abs(dnValue) / molesInPhase; - error += Math.abs(thisError); - n_mol[i] = dnValue * step1 + molesInPhase; - } - } - - // Exit immediately if NaN detected - if (Double.isNaN(error) || Double.isInfinite(error)) { - logger.debug("Chemical equilibrium: NaN/Inf error at iteration " + p + ", P=" + system.getPressure() - + " bara, T=" + system.getTemperature() + " K"); - break; - } - - // Track best error and detect stagnation - if (error < bestError) { - bestError = error; - stagnationCount = 0; - } else { - stagnationCount++; - } - - // Exit if solver is stagnating (not making progress) - if (stagnationCount >= STAGNATION_LIMIT) { - logger.debug("Chemical equilibrium: stagnation detected at iteration " + p + ", error=" + error); - break; - } - - if (error <= errOld) { - updateMoles(); - - // Save the correct moles before init(1) might corrupt them - double[] savedMolesInPhase = new double[components.length]; - for (int i = 0; i < components.length; i++) { - savedMolesInPhase[i] = system.getPhase(phasenumb).getComponent(components[i].getComponentNumber()) - .getNumberOfMolesInPhase(); - } - - system.init(1, phasenumb); - - // Restore the correct moles after init(1) - for (int i = 0; i < components.length; i++) { - double currentMoles = system.getPhase(phasenumb).getComponent(components[i].getComponentNumber()) - .getNumberOfMolesInPhase(); - if (Math.abs(currentMoles - savedMolesInPhase[i]) > 1e-15) { - // Moles were corrupted by init(1), restore them - double diff = savedMolesInPhase[i] - currentMoles; - system.getPhase(phasenumb).addMolesChemReac(components[i].getComponentNumber(), diff); - } - } - system.init_x_y(); // Recalculate x values to match restored moles - - calcRefPot(); - } - - // Gradually relax tolerance for difficult convergence cases - if (p > 15) { - maxError *= 1.5; - } + p++; + errOld = error; + error = 0.0; + + // Adaptive derivative switching: enable derivatives after initial iterations + // or when error is small enough for quadratic convergence to help + if (useAdaptiveDerivatives && !useFugacityDerivatives) { + if (p >= DERIVATIVE_SWITCH_ITERATION || errOld < DERIVATIVE_SWITCH_ERROR) { + useFugacityDerivatives = true; + logger.debug("Chemical equilibrium: switching to derivatives at iteration " + p + + ", error=" + errOld); + } + } + + this.chemSolve(); + + // Early exit if chemSolve produced invalid results + if (dn_matrix == null) { + logger.warn("Chemical equilibrium: dn_matrix is null at iteration " + p); + break; + } + + double step1 = step(); + + for (int i = 0; i < NSPEC; i++) { + double molesInPhase = + system.getPhase(phasenumb).getComponents()[components[i].getComponentNumber()] + .getNumberOfMolesInPhase(); + + // Skip if moles are too small to avoid division issues + if (molesInPhase < MIN_MOLES) { + continue; + } + + double dnValue = dn_matrix.get(i, 0); + + // Check for NaN or Infinite values + if (Double.isNaN(dnValue) || Double.isInfinite(dnValue)) { + logger.debug("Chemical equilibrium: NaN/Inf detected in dn_matrix at iteration " + p); + error = Double.NaN; + break; + } + + if (Math.abs(dnValue) / molesInPhase > 1e-15) { + thisError = Math.abs(dnValue) / molesInPhase; + error += Math.abs(thisError); + n_mol[i] = dnValue * step1 + molesInPhase; + } + } + + // Exit immediately if NaN detected + if (Double.isNaN(error) || Double.isInfinite(error)) { + logger.debug("Chemical equilibrium: NaN/Inf error at iteration " + p + ", P=" + + system.getPressure() + " bara, T=" + system.getTemperature() + " K"); + break; + } + + // Track best error and detect stagnation + if (error < bestError) { + bestError = error; + stagnationCount = 0; + } else { + stagnationCount++; + } + + // Exit if solver is stagnating (not making progress) + if (stagnationCount >= STAGNATION_LIMIT) { + logger.debug( + "Chemical equilibrium: stagnation detected at iteration " + p + ", error=" + error); + break; + } + + if (error <= errOld) { + updateMoles(); + + // Save the correct moles before init(1) might corrupt them + double[] savedMolesInPhase = new double[components.length]; + for (int i = 0; i < components.length; i++) { + savedMolesInPhase[i] = system.getPhase(phasenumb) + .getComponent(components[i].getComponentNumber()).getNumberOfMolesInPhase(); + } + + system.init(1, phasenumb); + + // Restore the correct moles after init(1) + for (int i = 0; i < components.length; i++) { + double currentMoles = system.getPhase(phasenumb) + .getComponent(components[i].getComponentNumber()).getNumberOfMolesInPhase(); + if (Math.abs(currentMoles - savedMolesInPhase[i]) > 1e-15) { + // Moles were corrupted by init(1), restore them + double diff = savedMolesInPhase[i] - currentMoles; + system.getPhase(phasenumb).addMolesChemReac(components[i].getComponentNumber(), diff); + } + } + system.init_x_y(); // Recalculate x values to match restored moles + + calcRefPot(); + } + + // Gradually relax tolerance for difficult convergence cases + if (p > 15) { + maxError *= 1.5; + } } while (((errOld > maxError && Math.abs(error) > maxError) && p < maxIterations) || p < 2); } catch (Exception ex) { logger.error("Chemical equilibrium solver exception: " + ex.getMessage(), ex); // Restore original derivative setting if (useAdaptiveDerivatives) { - useFugacityDerivatives = originalDerivativeSetting; + useFugacityDerivatives = originalDerivativeSetting; } return false; } @@ -584,8 +600,9 @@ public boolean solve() { } if (p >= maxIterations) { - logger.debug("Chemical equilibrium: max iterations (" + maxIterations + ") reached" + ", error=" + error + ", P=" - + system.getPressure() + " bara" + ", T=" + system.getTemperature() + " K"); + logger.debug("Chemical equilibrium: max iterations (" + maxIterations + ") reached" + + ", error=" + error + ", P=" + system.getPressure() + " bara" + ", T=" + + system.getTemperature() + " K"); } // Always try to reinitialize system even if convergence failed @@ -614,14 +631,15 @@ public boolean solve() { * Enforce minimum physically reasonable concentrations for ionic species. * *- * When the chemical equilibrium solver fails to converge, ionic species like H3O+ and OH- can be left at - * unrealistically low values. This method checks the water auto-ionization equilibrium (Kw = [H3O+][OH-]) and - * corrects unrealistic values while respecting legitimate acidic or alkaline conditions. + * When the chemical equilibrium solver fails to converge, ionic species like H3O+ and OH- can be + * left at unrealistically low values. This method checks the water auto-ionization equilibrium + * (Kw = [H3O+][OH-]) and corrects unrealistic values while respecting legitimate acidic or + * alkaline conditions. *
* *- * The method only intervenes when both H3O+ and OH- are unrealistically low (violating Kw), not when the solution is - * legitimately acidic (high H3O+, low OH-) or alkaline (low H3O+, high OH-). + * The method only intervenes when both H3O+ and OH- are unrealistically low (violating Kw), not + * when the solution is legitimately acidic (high H3O+, low OH-) or alkaline (low H3O+, high OH-). *
*/ private void enforceMinimumIonConcentrations() { @@ -633,11 +651,11 @@ private void enforceMinimumIonConcentrations() { for (int i = 0; i < components.length; i++) { String name = components[i].getComponentName(); if (name.equals("H3O+")) { - h3oIndex = i; + h3oIndex = i; } else if (name.equals("OH-")) { - ohIndex = i; + ohIndex = i; } else if (name.equals("water")) { - waterIndex = i; + waterIndex = i; } } @@ -650,15 +668,17 @@ private void enforceMinimumIonConcentrations() { return; } - double currentH3OMoles = system.getPhase(phasenumb).getComponents()[components[h3oIndex].getComponentNumber()] - .getNumberOfMolesInPhase(); + double currentH3OMoles = + system.getPhase(phasenumb).getComponents()[components[h3oIndex].getComponentNumber()] + .getNumberOfMolesInPhase(); double currentH3OMoleFraction = currentH3OMoles / totalMoles; double currentOHMoles = 0; double currentOHMoleFraction = 0; if (ohIndex >= 0) { - currentOHMoles = system.getPhase(phasenumb).getComponents()[components[ohIndex].getComponentNumber()] - .getNumberOfMolesInPhase(); + currentOHMoles = + system.getPhase(phasenumb).getComponents()[components[ohIndex].getComponentNumber()] + .getNumberOfMolesInPhase(); currentOHMoleFraction = currentOHMoles / totalMoles; } @@ -684,20 +704,22 @@ private void enforceMinimumIonConcentrations() { double molesToAdd = targetH3OMoles - currentH3OMoles; if (molesToAdd > 0) { - system.addComponent(components[h3oIndex].getComponentNumber(), molesToAdd, phasenumb); - - // Set OH- to maintain Kw ≈ 10^-14 (x_H3O * x_OH ≈ 3.2e-18) - if (ohIndex >= 0) { - double targetOHMoleFraction = 3.2e-18 / neutralH3OMoleFraction; - double targetOHMoles = targetOHMoleFraction * totalMoles; - if (targetOHMoles > currentOHMoles) { - system.addComponent(components[ohIndex].getComponentNumber(), targetOHMoles - currentOHMoles, phasenumb); - } - } - - reinitializeAfterIonAdjustment(); - logger.debug("Chemical equilibrium: enforced water equilibrium (both ions were too low)" + ", old x(H3O+)=" - + currentH3OMoleFraction + ", new x(H3O+)=" + neutralH3OMoleFraction); + system.addComponent(components[h3oIndex].getComponentNumber(), molesToAdd, phasenumb); + + // Set OH- to maintain Kw ≈ 10^-14 (x_H3O * x_OH ≈ 3.2e-18) + if (ohIndex >= 0) { + double targetOHMoleFraction = 3.2e-18 / neutralH3OMoleFraction; + double targetOHMoles = targetOHMoleFraction * totalMoles; + if (targetOHMoles > currentOHMoles) { + system.addComponent(components[ohIndex].getComponentNumber(), + targetOHMoles - currentOHMoles, phasenumb); + } + } + + reinitializeAfterIonAdjustment(); + logger.debug("Chemical equilibrium: enforced water equilibrium (both ions were too low)" + + ", old x(H3O+)=" + currentH3OMoleFraction + ", new x(H3O+)=" + + neutralH3OMoleFraction); } } else if (h3oTooLow && !ohTooLow) { // Only H3O+ is too low but OH- is reasonable - could be alkaline solution @@ -707,14 +729,15 @@ private void enforceMinimumIonConcentrations() { // Only enforce if H3O+ is MUCH lower than what Kw predicts (factor of 1000) if (currentH3OMoleFraction < targetH3OMoleFraction * 1e-3) { - double targetH3OMoles = targetH3OMoleFraction * totalMoles; - double molesToAdd = targetH3OMoles - currentH3OMoles; - if (molesToAdd > 0) { - system.addComponent(components[h3oIndex].getComponentNumber(), molesToAdd, phasenumb); - reinitializeAfterIonAdjustment(); - logger.debug("Chemical equilibrium: adjusted H3O+ for alkaline solution" + ", old x(H3O+)=" - + currentH3OMoleFraction + ", new x(H3O+)=" + targetH3OMoleFraction); - } + double targetH3OMoles = targetH3OMoleFraction * totalMoles; + double molesToAdd = targetH3OMoles - currentH3OMoles; + if (molesToAdd > 0) { + system.addComponent(components[h3oIndex].getComponentNumber(), molesToAdd, phasenumb); + reinitializeAfterIonAdjustment(); + logger + .debug("Chemical equilibrium: adjusted H3O+ for alkaline solution" + ", old x(H3O+)=" + + currentH3OMoleFraction + ", new x(H3O+)=" + targetH3OMoleFraction); + } } } // If OH- is too low but H3O+ is reasonable (acidic solution), don't intervene @@ -730,7 +753,8 @@ private void reinitializeAfterIonAdjustment() { system.init_x_y(); system.init(1, phasenumb); } catch (Exception ex) { - logger.debug("Chemical equilibrium: failed to reinitialize after ion adjustment: " + ex.getMessage()); + logger.debug( + "Chemical equilibrium: failed to reinitialize after ion adjustment: " + ex.getMessage()); } } @@ -747,9 +771,9 @@ public boolean isUseFugacityDerivatives() { * Enable or disable fugacity coefficient derivatives in M_matrix calculation. * *- * When enabled, the solver uses init(3, phase) to calculate fugacity derivatives and includes dln(fugacity)/dN terms - * in the M_matrix for more accurate Newton steps. This can improve convergence for non-ideal mixtures but is - * computationally more expensive. + * When enabled, the solver uses init(3, phase) to calculate fugacity derivatives and includes + * dln(fugacity)/dN terms in the M_matrix for more accurate Newton steps. This can improve + * convergence for non-ideal mixtures but is computationally more expensive. *
* * @param useFugacityDerivatives true to enable, false to disable @@ -771,14 +795,15 @@ public boolean isUseAdaptiveDerivatives() { * Enable or disable adaptive derivative switching. * *- * When enabled, the solver starts with simple iterations (without fugacity derivatives) for the first few iterations, - * then automatically switches to derivative-based iterations for faster quadratic convergence near the solution. This - * combines the robustness of simple iterations with the speed of derivative-based methods. + * When enabled, the solver starts with simple iterations (without fugacity derivatives) for the + * first few iterations, then automatically switches to derivative-based iterations for faster + * quadratic convergence near the solution. This combines the robustness of simple iterations with + * the speed of derivative-based methods. *
* *- * The switch occurs after {@code DERIVATIVE_SWITCH_ITERATION} iterations or when the error falls below - * {@code DERIVATIVE_SWITCH_ERROR}. + * The switch occurs after {@code DERIVATIVE_SWITCH_ITERATION} iterations or when the error falls + * below {@code DERIVATIVE_SWITCH_ERROR}. *
* * @param useAdaptiveDerivatives true to enable adaptive switching, false to disable @@ -800,9 +825,9 @@ public boolean isUseFullMMatrix() { * Enable or disable the full Smith-Missen M-matrix. * *- * When enabled, the M-matrix uses the full form M_ij = δ_ij/n_i - 1/n_t instead of the simplified form M_ij = - * δ_ij/n_i. The -1/n_t term couples all species through total moles and can improve quadratic convergence near the - * solution, but may be less stable for some systems. + * When enabled, the M-matrix uses the full form M_ij = δ_ij/n_i - 1/n_t instead of the simplified + * form M_ij = δ_ij/n_i. The -1/n_t term couples all species through total moles and can improve + * quadratic convergence near the solution, but may be less stable for some systems. *
* * @param useFullMMatrix true to enable full M-matrix, false to use simplified form @@ -890,8 +915,8 @@ public boolean isLastConverged() { public void printComp() { for (int j = 0; j < NSPEC; j++) { System.out.println(" SVAR : " + n_mol[j]); - double activity = system.getPhase(phasenumb).getActivityCoefficient(components[j].getComponentNumber(), - components[waterNumb].getComponentNumber()); + double activity = system.getPhase(phasenumb).getActivityCoefficient( + components[j].getComponentNumber(), components[waterNumb].getComponentNumber()); System.out.println("act " + activity + " comp " + components[j].getComponentName()); } } @@ -928,45 +953,47 @@ public double step() { n_omega[i] = n_mol[i] + d_n[i]; // System.out.println("nomega " + n_omega[i] ); if (n_omega[i] < 0) { - check = i; + check = i; - step = innerStep(i, n_omega, check, step, true); - // System.out.println("step2 ... " + step); - return step; + step = innerStep(i, n_omega, check, step, true); + // System.out.println("step2 ... " + step); + return step; } else { - // chem_pot_omega[i] = R*T*(chem_ref[i]+ Math.log(n_omega[i]/n_t) + - // Math.log(system.getPhases()[1].getComponents()[components[i].getComponentNumber()].getFugacityCoefficient() - // / chem_pot_pure[i])); - // chem_pot[i] = R*T*(chem_ref[i] + Math.log(n_mol[i]/n_t)+ - // Math.log(system.getPhases()[1].getComponents()[components[i].getComponentNumber()].getFugacityCoefficient() - // / chem_pot_pure[i])); - - if (system.getPhase(phasenumb).getComponents()[components[i].getComponentNumber()].getReferenceStateType() - .equals("solvent")) { - // Protect against log(0) with MIN_MOLES - double molesInPhase = Math.max(MIN_MOLES, - system.getPhase(phasenumb).getComponents()[components[i].getComponentNumber()].getNumberOfMolesInPhase()); - chem_pot[i] = R * system.getPhase(phasenumb).getTemperature() - * (chem_ref[i] + Math.log(molesInPhase) - Math.log(n_t) + logactivityVec[i]); - // system.getPhase(phasenumb).getActivityCoefficient(components[i].getComponentNumber(),components[waterNumb].getComponentNumber()))); - // System.out.println("solvent activ: "+ i + " " + - // system.getPhases()[1].getComponents()[components[i].getComponentNumber()].getFugacityCoefficient() - // / chem_pot_pure[i]); - } else { - // Protect against log(0) with MIN_MOLES - double molesInPhase = Math.max(MIN_MOLES, - system.getPhase(phasenumb).getComponents()[components[i].getComponentNumber()].getNumberOfMolesInPhase()); - chem_pot[i] = R * system.getPhase(phasenumb).getTemperature() - * (chem_ref[i] + Math.log(molesInPhase) - Math.log(n_t) + logactivityVec[i]); - // system.getPhase(phasenumb).getActivityCoefficient(components[i].getComponentNumber(),components[waterNumb].getComponentNumber()))); - // System.out.println("solute activ : " + i + " " + - // system.getPhases()[1].getComponents()[components[i].getComponentNumber()].getFugacityCoefficient() - // / chem_pot_dilute[i]); - } - // Protect n_omega against log(0) with MIN_MOLES - double n_omega_safe = Math.max(MIN_MOLES, n_omega[i]); - chem_pot_omega[i] = R * system.getPhase(phasenumb).getTemperature() - * (chem_ref[i] + Math.log(n_omega_safe) - Math.log(n_t) + logactivityVec[i]); + // chem_pot_omega[i] = R*T*(chem_ref[i]+ Math.log(n_omega[i]/n_t) + + // Math.log(system.getPhases()[1].getComponents()[components[i].getComponentNumber()].getFugacityCoefficient() + // / chem_pot_pure[i])); + // chem_pot[i] = R*T*(chem_ref[i] + Math.log(n_mol[i]/n_t)+ + // Math.log(system.getPhases()[1].getComponents()[components[i].getComponentNumber()].getFugacityCoefficient() + // / chem_pot_pure[i])); + + if (system.getPhase(phasenumb).getComponents()[components[i].getComponentNumber()] + .getReferenceStateType().equals("solvent")) { + // Protect against log(0) with MIN_MOLES + double molesInPhase = Math.max(MIN_MOLES, + system.getPhase(phasenumb).getComponents()[components[i].getComponentNumber()] + .getNumberOfMolesInPhase()); + chem_pot[i] = R * system.getPhase(phasenumb).getTemperature() + * (chem_ref[i] + Math.log(molesInPhase) - Math.log(n_t) + logactivityVec[i]); + // system.getPhase(phasenumb).getActivityCoefficient(components[i].getComponentNumber(),components[waterNumb].getComponentNumber()))); + // System.out.println("solvent activ: "+ i + " " + + // system.getPhases()[1].getComponents()[components[i].getComponentNumber()].getFugacityCoefficient() + // / chem_pot_pure[i]); + } else { + // Protect against log(0) with MIN_MOLES + double molesInPhase = Math.max(MIN_MOLES, + system.getPhase(phasenumb).getComponents()[components[i].getComponentNumber()] + .getNumberOfMolesInPhase()); + chem_pot[i] = R * system.getPhase(phasenumb).getTemperature() + * (chem_ref[i] + Math.log(molesInPhase) - Math.log(n_t) + logactivityVec[i]); + // system.getPhase(phasenumb).getActivityCoefficient(components[i].getComponentNumber(),components[waterNumb].getComponentNumber()))); + // System.out.println("solute activ : " + i + " " + + // system.getPhases()[1].getComponents()[components[i].getComponentNumber()].getFugacityCoefficient() + // / chem_pot_dilute[i]); + } + // Protect n_omega against log(0) with MIN_MOLES + double n_omega_safe = Math.max(MIN_MOLES, n_omega[i]); + chem_pot_omega[i] = R * system.getPhase(phasenumb).getTemperature() + * (chem_ref[i] + Math.log(n_omega_safe) - Math.log(n_t) + logactivityVec[i]); } } // Added by Neeraj @@ -985,19 +1012,20 @@ public double step() { if (G_1 > 0) { G_0 = 0.0; for (i = 0; i < NSPEC; i++) { - // G_0 += chem_pot[i]*d_n[i]; - // Added by Neeraj - // Protect against division by zero - double molesInPhase = Math.max(MIN_MOLES, - system.getPhase(phasenumb).getComponents()[components[i].getComponentNumber()].getNumberOfMolesInPhase()); - G_0 += (chem_pot[i] - Alambda_matrix.get(i, 0)) * d_n[i] * (1 / molesInPhase - 1 / n_t); - // G_0 += - // (chem_pot[i]-Alambda_matrix.get(i,0))*d_n[i]*(M_Jama_matrix.get(i,i)-1/n_t); + // G_0 += chem_pot[i]*d_n[i]; + // Added by Neeraj + // Protect against division by zero + double molesInPhase = Math.max(MIN_MOLES, + system.getPhase(phasenumb).getComponents()[components[i].getComponentNumber()] + .getNumberOfMolesInPhase()); + G_0 += (chem_pot[i] - Alambda_matrix.get(i, 0)) * d_n[i] * (1 / molesInPhase - 1 / n_t); + // G_0 += + // (chem_pot[i]-Alambda_matrix.get(i,0))*d_n[i]*(M_Jama_matrix.get(i,i)-1/n_t); } // Protect against division by zero when G_0 ≈ G_1 double denominator = G_0 - G_1; if (Math.abs(denominator) > 1e-30) { - step = G_0 / denominator; + step = G_0 / denominator; } // System.out.println("step G " + step); } @@ -1033,20 +1061,20 @@ public double innerStep(int i, double[] n_omega, int check, double step, boolean agemo = (-n_mol[i] / d_n[i]) * (1.0 - 0.03); for (i = check; i < NSPEC; i++) { - n_omega[i] = n_mol[i] + d_n[i]; - - if (n_omega[i] < 0) { - step = (-n_mol[i] / d_n[i]) * (1.0 - 0.03); - if (step < agemo) { - agemo = step; - } - } + n_omega[i] = n_mol[i] + d_n[i]; + + if (n_omega[i] < 0) { + step = (-n_mol[i] / d_n[i]) * (1.0 - 0.03); + if (step < agemo) { + agemo = step; + } + } } step = agemo; if (step > 1) { - step = 1.0; + step = 1.0; } } return step; @@ -1054,75 +1082,44 @@ public double innerStep(int i, double[] n_omega, int check, double step, boolean // Method added by Neeraj /* - * public double step(){ double step=1.0; int i, check=0; double[] F = new double[NSPEC]; double[] F_omega = new - * double[NSPEC]; double[] chem_pot = new double[NSPEC]; double[] n_omega = new double[NSPEC]; + * public double step(){ double step=1.0; int i, check=0; double[] F = new double[NSPEC]; double[] + * F_omega = new double[NSPEC]; double[] chem_pot = new double[NSPEC]; double[] n_omega = new + * double[NSPEC]; * * Matrix F_matrix, F_omega_matrix, fs_matrix, f_matrix, f_omega_matrix; double fs,f,f_omega; * - * for(i = 0;i- * For rank-deficient or ill-conditioned matrices, this provides a more robust solution than direct inversion. Uses - * SVD decomposition: A = U * S * V^T, then x = V * S^(-1) * U^T * b. - *
- * - * @param A the coefficient matrix - * @param b the right-hand side vector - * @return the least-squares solution x - */ - private Matrix solveLeastSquares(Matrix A, Matrix b) { - Jama.SingularValueDecomposition svd = A.svd(); - Matrix U = svd.getU(); - double[] singularValues = svd.getSingularValues(); - Matrix V = svd.getV(); - - // Compute pseudo-inverse: A+ = V * S+ * U^T - // S+ is the pseudo-inverse of the diagonal matrix of singular values - int m = A.getRowDimension(); - int n = A.getColumnDimension(); - int minDim = Math.min(m, n); - double tol = 1e-12 * (singularValues.length > 0 ? singularValues[0] : 1.0); - - // Create S+ with dimensions n x m (transpose of S dimensions) - Matrix Sinv = new Matrix(n, m); - for (int i = 0; i < minDim; i++) { - if (Math.abs(singularValues[i]) > tol) { - Sinv.set(i, i, 1.0 / singularValues[i]); - } - } - - // x = V * S+ * U^T * b - return V.times(Sinv.times(U.transpose().times(b))); - } } diff --git a/src/main/java/neqsim/physicalproperties/interfaceproperties/surfacetension/GTSurfaceTensionODE.java b/src/main/java/neqsim/physicalproperties/interfaceproperties/surfacetension/GTSurfaceTensionODE.java index 118307e73e..8f24f6f1f8 100644 --- a/src/main/java/neqsim/physicalproperties/interfaceproperties/surfacetension/GTSurfaceTensionODE.java +++ b/src/main/java/neqsim/physicalproperties/interfaceproperties/surfacetension/GTSurfaceTensionODE.java @@ -3,24 +3,19 @@ import org.apache.commons.math3.ode.FirstOrderDifferentialEquations; import org.apache.logging.log4j.LogManager; import org.apache.logging.log4j.Logger; -import org.ejml.data.DMatrixRMaj; -import org.ejml.dense.row.CommonOps_DDRM; -import org.ejml.dense.row.NormOps_DDRM; -import org.ejml.dense.row.SingularOps_DDRM; -import org.ejml.dense.row.factory.DecompositionFactory_DDRM; -import org.ejml.interfaces.decomposition.SingularValueDecomposition; -import org.ejml.interfaces.decomposition.SingularValueDecomposition_F64; import neqsim.thermo.system.SystemInterface; +import neqsim.util.math.LinearAlgebraOps; /** - ** GTSurfaceTensionODE class. * - * ODE-system for integrating the surface tension in cases where the a reference component number mole density can be - * used as integration variable. + *
+ * ODE-system for integrating the surface tension in cases where the a reference component number + * mole density can be used as integration variable. * - * This method can only be used when the reference component density varies monotonically over the interface, and where - * there are no binary interaction parameters for the attractive parameter in the EOS. + * This method can only be used when the reference component density varies monotonically over the + * interface, and where there are no binary interaction parameters for the attractive parameter in + * the EOS. *
* * @author Olaf Trygve Berglihn olaf.trygve.berglihn@sintef.no @@ -62,8 +57,8 @@ public class GTSurfaceTensionODE implements FirstOrderDifferentialEquations { * @param referenceComponent a int * @param yscale a double */ - public GTSurfaceTensionODE(SystemInterface flashedSystem, int phase1, int phase2, int referenceComponent, - double yscale) { + public GTSurfaceTensionODE(SystemInterface flashedSystem, int phase1, int phase2, + int referenceComponent, double yscale) { int i; int idx = 0; @@ -83,8 +78,8 @@ public GTSurfaceTensionODE(SystemInterface flashedSystem, int phase1, int phase2 for (i = 0; i < this.ncomp; i++) { if (i != this.refcomp) { - this.algidx[idx] = i; - idx++; + this.algidx[idx] = i; + idx++; } } @@ -93,10 +88,10 @@ public GTSurfaceTensionODE(SystemInterface flashedSystem, int phase1, int phase2 */ for (i = 0; i < this.ncomp; i++) { this.ci[i] = this.sys.getPhase(0).getComponent(i).getSurfaceTenisionInfluenceParameter(t); - this.rho_ph1[i] = this.sys.getPhase(phase1).getComponent(i).getx() / this.sys.getPhase(phase1).getMolarVolume() - / m3; - this.rho_ph2[i] = this.sys.getPhase(phase2).getComponent(i).getx() / this.sys.getPhase(phase2).getMolarVolume() - / m3; + this.rho_ph1[i] = this.sys.getPhase(phase1).getComponent(i).getx() + / this.sys.getPhase(phase1).getMolarVolume() / m3; + this.rho_ph2[i] = this.sys.getPhase(phase2).getComponent(i).getx() + / this.sys.getPhase(phase2).getMolarVolume() / m3; this.rho_k[i] = this.rho_ph1[i]; } this.rhoref_span = Math.abs(this.rho_ph2[this.refcomp] - this.rho_ph1[this.refcomp]); @@ -132,7 +127,8 @@ public void initmu() { double[] mueq2 = new double[this.ncomp]; double[] p0 = new double[1]; - GTSurfaceTensionUtils.mufun(this.sys, this.ncomp, this.t, this.rho_ph1, this.mueq, dmu_drho1, this.p0); + GTSurfaceTensionUtils.mufun(this.sys, this.ncomp, this.t, this.rho_ph1, this.mueq, dmu_drho1, + this.p0); GTSurfaceTensionUtils.mufun(this.sys, this.ncomp, this.t, this.rho_ph2, mueq2, dmu_drho2, p0); // Check flash equilibrium @@ -140,8 +136,8 @@ public void initmu() { maxerr = Math.max(maxerr, Math.abs(this.mueq[i] / mueq2[i] - 1.0)); } if (maxerr > this.reltol) { - logger.error( - "Flash is not properly solved. Maximum relative error in chemical potential: " + maxerr + " > " + reltol); + logger.error("Flash is not properly solved. Maximum relative error in chemical potential: " + + maxerr + " > " + reltol); throw new RuntimeException("Flash not solved!"); } this.initialized = true; @@ -161,20 +157,17 @@ public void computeDerivatives(double t, double[] y, double[] yDot) { double[] p = new double[1]; double[] f = new double[this.ncomp]; double[][] jac = new double[this.ncomp][this.ncomp]; - double[] rho = new double[this.ncomp]; double delta_omega; double dsigma; - double cij; - double rho0; - DMatrixRMaj dn_dnref; + double[] dn_dnref; - int j; if (!this.initialized) { this.initmu(); } - rho0 = this.rho_ph1[this.refcomp]; + double rho0 = this.rho_ph1[this.refcomp]; + double[] rho = new double[this.ncomp]; rho[this.refcomp] = t * this.rhoref_span + rho0; for (int i = 0; i < this.ncomp - 1; i++) { rho[this.algidx[i]] = this.rho_k[this.algidx[i]]; @@ -185,15 +178,14 @@ public void computeDerivatives(double t, double[] y, double[] yDot) { this.rho_k[i] = rho[i]; } - DMatrixRMaj df = new DMatrixRMaj(jac); - DMatrixRMaj ms = new DMatrixRMaj(df.numRows, 1); - SingularValueDecomposition- * The controller supports both single-input operation and multivariable configurations with linear quality constraints. - * A first-order discrete process model is used internally to predict the future trajectory of the controlled variable - * across a configurable prediction horizon. The controller minimises a quadratic objective consisting of tracking - * error, absolute control effort and control movement. The optimal actuation is calculated analytically which keeps the + * The controller supports both single-input operation and multivariable configurations with linear + * quality constraints. A first-order discrete process model is used internally to predict the + * future trajectory of the controlled variable across a configurable prediction horizon. The + * controller minimises a quadratic objective consisting of tracking error, absolute control effort + * and control movement. The optimal actuation is calculated analytically which keeps the * implementation dependency free while still representing a full MPC formulation. *
- * In addition to the control formulation the implementation exposes a receding horizon (moving horizon) estimation - * routine. The estimator reuses the same first-order model to identify the process gain, time constant and bias from - * historical measurement and actuation data. This allows automatic tuning of the internal model parameters when - * operating on real process data without requiring external optimisation packages. + * In addition to the control formulation the implementation exposes a receding horizon (moving + * horizon) estimation routine. The estimator reuses the same first-order model to identify the + * process gain, time constant and bias from historical measurement and actuation data. This allows + * automatic tuning of the internal model parameters when operating on real process data without + * requiring external optimisation packages. *
*/ public class ModelPredictiveController extends NamedBaseClass implements ControllerDeviceInterface { @@ -82,10 +85,11 @@ public class ModelPredictiveController extends NamedBaseClass implements Control private transient MovingHorizonEstimate lastMovingHorizonEstimate; /** - * Representation of a quality constraint handled by the MPC. Each constraint links a measurement device with linear - * sensitivities describing how the quality responds to control actions, feed composition shifts and feed rate - * changes. Inequality limits are enforced softly by the quadratic program to keep the process within specification - * while still penalising unnecessary control effort. + * Representation of a quality constraint handled by the MPC. Each constraint links a measurement + * device with linear sensitivities describing how the quality responds to control actions, feed + * composition shifts and feed rate changes. Inequality limits are enforced softly by the + * quadratic program to keep the process within specification while still penalising unnecessary + * control effort. */ public static final class QualityConstraint { private final String name; @@ -102,11 +106,14 @@ public static final class QualityConstraint { private QualityConstraint(Builder builder) { this.name = builder.name; this.measurement = builder.measurement; - this.unit = builder.unit != null ? builder.unit : measurement != null ? measurement.getUnit() : "[?]"; + this.unit = + builder.unit != null ? builder.unit : measurement != null ? measurement.getUnit() : "[?]"; this.limit = builder.limit; this.margin = Math.max(0.0, builder.margin); - this.controlSensitivity = Arrays.copyOf(builder.controlSensitivity, builder.controlSensitivity.length); - this.compositionSensitivity = Collections.unmodifiableMap(new LinkedHashMap<>(builder.compositionSensitivity)); + this.controlSensitivity = + Arrays.copyOf(builder.controlSensitivity, builder.controlSensitivity.length); + this.compositionSensitivity = + Collections.unmodifiableMap(new LinkedHashMap<>(builder.compositionSensitivity)); this.rateSensitivity = builder.rateSensitivity; } @@ -127,10 +134,10 @@ public static Builder builder(String name) { double computeFeedEffect(Map- * The column is solved using a sequential substitution approach. The {@link #init()} method sets initial tray - * temperatures by running the feed tray and linearly distributing temperatures towards the top and bottom. During - * {@link #run(UUID)} the trays are iteratively solved in upward and downward sweeps until the summed temperature change - * between iterations is below the configured {@link #temperatureTolerance} or the iteration limit is reached. + * The column is solved using a sequential substitution approach. The {@link #init()} method sets + * initial tray temperatures by running the feed tray and linearly distributing temperatures towards + * the top and bottom. During {@link #run(UUID)} the trays are iteratively solved in upward and + * downward sweeps until the summed temperature change between iterations is below the configured + * {@link #temperatureTolerance} or the iteration limit is reached. *
* * @author esol @@ -217,8 +219,8 @@ public enum DynamicColumnModel { * Flow specification for a side-product draw. * *- * The column uses this specification as a tear variable by adjusting the corresponding tray side-draw fraction until - * the withdrawn stream flow matches the target flow. + * The column uses this specification as a tear variable by adjusting the corresponding tray + * side-draw fraction until the withdrawn stream flow matches the target flow. *
* * @author esol @@ -244,18 +246,19 @@ public static class ColumnSideDrawSpecification implements java.io.Serializable * @param phase side-draw phase * @param targetFlowRate target side-draw flow rate * @param flowUnit flow-rate unit for the target and actual flow - * @throws IllegalArgumentException if phase is null, target flow is negative or non-finite, or the flow unit is - * empty + * @throws IllegalArgumentException if phase is null, target flow is negative or non-finite, or + * the flow unit is empty */ - public ColumnSideDrawSpecification(int trayNumber, SideDrawPhase phase, double targetFlowRate, String flowUnit) { + public ColumnSideDrawSpecification(int trayNumber, SideDrawPhase phase, double targetFlowRate, + String flowUnit) { if (phase == null) { - throw new IllegalArgumentException("Side draw phase cannot be null"); + throw new IllegalArgumentException("Side draw phase cannot be null"); } if (!Double.isFinite(targetFlowRate) || targetFlowRate < 0.0) { - throw new IllegalArgumentException("Side draw target flow must be finite and >= 0"); + throw new IllegalArgumentException("Side draw target flow must be finite and >= 0"); } if (flowUnit == null || flowUnit.trim().isEmpty()) { - throw new IllegalArgumentException("Side draw flow unit cannot be empty"); + throw new IllegalArgumentException("Side draw flow unit cannot be empty"); } this.trayNumber = trayNumber; this.phase = phase; @@ -315,7 +318,7 @@ public double getTolerance() { */ public void setTolerance(double tolerance) { if (!Double.isFinite(tolerance) || tolerance <= 0.0) { - throw new IllegalArgumentException("Side draw tolerance must be finite and positive"); + throw new IllegalArgumentException("Side draw tolerance must be finite and positive"); } this.tolerance = tolerance; } @@ -336,7 +339,7 @@ public int getMaxIterations() { */ public void setMaxIterations(int maxIterations) { if (maxIterations <= 0) { - throw new IllegalArgumentException("Side draw maxIterations must be positive"); + throw new IllegalArgumentException("Side draw maxIterations must be positive"); } this.maxIterations = maxIterations; } @@ -374,7 +377,8 @@ private double updateActualFlowRate(double actualFlowRate) { } /** - * Liquid pumparound circuit that withdraws liquid from one tray, changes temperature, and returns it to another tray. + * Liquid pumparound circuit that withdraws liquid from one tray, changes temperature, and returns + * it to another tray. * * @author esol * @version 1.0 @@ -401,8 +405,8 @@ public static class ColumnPumparound implements java.io.Serializable { * @param drawFraction fraction of tray liquid traffic withdrawn * @param temperatureDrop temperature drop from draw to return in Kelvin */ - public ColumnPumparound(String name, int drawTrayNumber, int returnTrayNumber, double drawFraction, - double temperatureDrop) { + public ColumnPumparound(String name, int drawTrayNumber, int returnTrayNumber, + double drawFraction, double temperatureDrop) { this.name = name; this.drawTrayNumber = drawTrayNumber; this.returnTrayNumber = returnTrayNumber; @@ -486,13 +490,14 @@ private double updateReturnStream(StreamInterface newDrawStream, UUID id) { SystemInterface returnSystem = newDrawStream.getThermoSystem().clone(); double returnTemperature = returnSystem.getTemperature() - temperatureDrop; if (!Double.isFinite(returnTemperature) || returnTemperature <= 0.0) { - throw new IllegalStateException("Pumparound return temperature must be finite and above 0 K"); + throw new IllegalStateException( + "Pumparound return temperature must be finite and above 0 K"); } returnSystem.setTemperature(returnTemperature); if (returnStream == null) { - returnStream = new Stream(name + " return", returnSystem); + returnStream = new Stream(name + " return", returnSystem); } else { - returnStream.setThermoSystem(returnSystem); + returnStream.setThermoSystem(returnSystem); } returnStream.run(id); lastReturnFlowKgPerHour = Math.abs(returnStream.getFlowRate("kg/hr")); @@ -512,10 +517,10 @@ private double updateReturnStream(StreamInterface newDrawStream, UUID id) { /** Solver strategy that actually completed the latest solve. */ private transient SolverType lastSolverTypeUsed = SolverType.DIRECT_SUBSTITUTION; /** - * Concrete solver chosen by the AUTO selector on the previous solve. When the column is solved again from a warm - * state (e.g. inside a recycle loop), AUTO reuses this solver directly instead of re-running the expensive - * feasibility pre-screen, candidate cloning, and multi-solver scoring on every call. Reset whenever the column - * reverts to a cold start. + * Concrete solver chosen by the AUTO selector on the previous solve. When the column is solved + * again from a warm state (e.g. inside a recycle loop), AUTO reuses this solver directly instead + * of re-running the expensive feasibility pre-screen, candidate cloning, and multi-solver scoring + * on every call. Reset whenever the column reverts to a cold start. */ private transient SolverType autoWarmStartSolver = null; /** Whether the latest run applied the opt-in full-fractionator fast path. */ @@ -560,9 +565,9 @@ private double updateReturnStream(StreamInterface newDrawStream, UUID id) { */ private boolean enforceEnergyBalanceTolerance = false; /** - * Explicit control of whether the MESH residual vector must satisfy tolerance before convergence. When not explicitly - * set, the gate is active for residual-based solver modes and inactive for substitution and temperature/flow - * accelerator modes. + * Explicit control of whether the MESH residual vector must satisfy tolerance before convergence. + * When not explicitly set, the gate is active for residual-based solver modes and inactive for + * substitution and temperature/flow accelerator modes. */ private boolean enforceMeshResidualTolerance = false; /** @@ -572,33 +577,33 @@ private double updateReturnStream(StreamInterface newDrawStream, UUID id) { private boolean doMultiPhaseCheck = true; /** - * When {@code true}, trays in the reactive section use {@link ReactiveTray} (simultaneous chemical + phase - * equilibrium via the Modified RAND method) instead of standard VLE {@link SimpleTray}. Set this before the first - * {@link #run()} call. + * When {@code true}, trays in the reactive section use {@link ReactiveTray} (simultaneous + * chemical + phase equilibrium via the Modified RAND method) instead of standard VLE + * {@link SimpleTray}. Set this before the first {@link #run()} call. */ private boolean reactive = false; /** - * First tray index (0-based, inclusive) of the reactive section. A value of {@code -1} means all middle trays (i.e. - * excluding reboiler/condenser) are reactive. + * First tray index (0-based, inclusive) of the reactive section. A value of {@code -1} means all + * middle trays (i.e. excluding reboiler/condenser) are reactive. */ private int reactiveStartTray = -1; /** - * Last tray index (0-based, inclusive) of the reactive section. A value of {@code -1} means all middle trays are - * reactive. + * Last tray index (0-based, inclusive) of the reactive section. A value of {@code -1} means all + * middle trays are reactive. */ private int reactiveEndTray = -1; /** - * Flag tracking whether the column has been solved at least once. Used to seed the sequential solver with the - * previous tray state on re-runs, preventing divergence from an unrelaxed start. + * Flag tracking whether the column has been solved at least once. Used to seed the sequential + * solver with the previous tray state on re-runs, preventing divergence from an unrelaxed start. */ private transient boolean hasBeenSolvedBefore = false; /** - * Total feed flow (kg/hr) recorded at the end of the previous solve. Used to detect whether the column needs to - * re-solve or can reuse the previous result. + * Total feed flow (kg/hr) recorded at the end of the previous solve. Used to detect whether the + * column needs to re-solve or can reuse the previous result. */ private transient double lastTotalFeedFlow = -1.0; @@ -629,9 +634,9 @@ private double updateReturnStream(StreamInterface newDrawStream, UUID id) { private double internalDiameter = 1.0; /** - * Maximum allowable Fs factor (gas load factor) for the column internals [m/s*sqrt(kg/m3)]. Used as the design basis - * for the Fs-factor capacity constraint. Typical Souders-Brown design values are 2.0-2.5 for trayed columns and up to - * 3.0 for structured packing. + * Maximum allowable Fs factor (gas load factor) for the column internals [m/s*sqrt(kg/m3)]. Used + * as the design basis for the Fs-factor capacity constraint. Typical Souders-Brown design values + * are 2.0-2.5 for trayed columns and up to 3.0 for structured packing. */ private double maxAllowableFsFactor = 2.5; @@ -716,8 +721,8 @@ private double updateReturnStream(StreamInterface newDrawStream, UUID id) { private transient double lastNaphtaliLinearSolveTimeSeconds = 0.0; /** - * Instead of Map<Integer,StreamInterface>, we store a list of feed streams per tray number. This allows - * multiple feeds to the same tray. + * Instead of Map<Integer,StreamInterface>, we store a list of feed streams per tray number. + * This allows multiple feeds to the same tray. */ private Map- * Add a feed stream to the specified tray. (Now allows multiple streams on the same trayNumber, using a list.) + * Add a feed stream to the specified tray. (Now allows multiple streams on the same trayNumber, + * using a list.) *
* * @param inputStream the feed stream * @param feedTrayNumber the tray number (0-based in the code) to which this feed goes - * @throws IllegalArgumentException if the stream is null or the tray index is outside the column tray range + * @throws IllegalArgumentException if the stream is null or the tray index is outside the column + * tray range */ public void addFeedStream(StreamInterface inputStream, int feedTrayNumber) { if (inputStream == null) { throw new IllegalArgumentException("inputStream can not be null"); } if (feedTrayNumber < 0 || feedTrayNumber >= numberOfTrays) { - throw new IllegalArgumentException("Feed tray index must be between 0 and " + (numberOfTrays - 1)); + throw new IllegalArgumentException( + "Feed tray index must be between 0 and " + (numberOfTrays - 1)); } // Put this feed into our feedStreams list for that trayNumber feedStreams.computeIfAbsent(feedTrayNumber, k -> new ArrayList<>()).add(inputStream); @@ -907,10 +917,10 @@ public void addFeedStream(StreamInterface inputStream, int feedTrayNumber) { * Add a feed stream to the column without specifying the tray. * *- * The feed tray is estimated automatically when the column is run. The estimate uses an existing tray temperature - * profile when available, otherwise it builds a simple temperature profile from configured condenser/reboiler - * temperatures and the feed temperature. This is a robust initial placement heuristic, not a guarantee of global - * optimum or convergence for every specification. + * The feed tray is estimated automatically when the column is run. The estimate uses an existing + * tray temperature profile when available, otherwise it builds a simple temperature profile from + * configured condenser/reboiler temperatures and the feed temperature. This is a robust initial + * placement heuristic, not a guarantee of global optimum or convergence for every specification. *
* * @param inputStream the feed stream @@ -965,8 +975,8 @@ public boolean hasCondenser() { * Estimate which tray an unassigned feed stream would be placed on. * *- * This method does not connect the feed stream to the column. It is intended for diagnostics and for checking - * automatic feed placement before calling {@link #run()}. + * This method does not connect the feed stream to the column. It is intended for diagnostics and + * for checking automatic feed placement before calling {@link #run()}. *
* * @param inputStream feed stream to evaluate @@ -984,8 +994,8 @@ public int estimateFeedTrayNumber(StreamInterface inputStream) { * Return the tray number for a feed stream currently assigned to the column. * *- * The lookup first compares stream object identity and then falls back to the stream name. Feed streams added with - * {@link #addFeedStream(StreamInterface)} are assigned when the column is run. + * The lookup first compares stream object identity and then falls back to the stream name. Feed + * streams added with {@link #addFeedStream(StreamInterface)} are assigned when the column is run. *
* * @param inputStream feed stream to locate @@ -1015,12 +1025,12 @@ public int getFeedTrayNumber(String streamName) { for (int trayNumber = 0; trayNumber < numberOfTrays; trayNumber++) { List- * The feed tray is solved first to obtain a temperature estimate. This temperature is then used to linearly guess - * temperatures upwards to the condenser and downwards to the reboiler. Gas and liquid outlet streams are connected to - * neighbouring trays so that a subsequent call to {@link #run(UUID)} can iterate to convergence. + * The feed tray is solved first to obtain a temperature estimate. This temperature is then used + * to linearly guess temperatures upwards to the condenser and downwards to the reboiler. Gas and + * liquid outlet streams are connected to neighbouring trays so that a subsequent call to + * {@link #run(UUID)} can iterate to convergence. *
*/ public void init() { @@ -1080,22 +1092,24 @@ public void init() { // If that tray ended up single-phase, see if adding some other feed helps if (getTray(firstFeedTrayNumber).getFluid().getNumberOfPhases() == 1) { for (int i = 0; i < numberOfTrays; i++) { - if (getTray(i).getNumberOfInputStreams() > 0 && i != firstFeedTrayNumber) { - getTray(firstFeedTrayNumber).addStream(trays.get(i).getStream(0)); - getTray(firstFeedTrayNumber).run(); - // remove it again - getTray(firstFeedTrayNumber).removeInputStream(getTray(firstFeedTrayNumber).getNumberOfInputStreams() - 1); - if (getTray(firstFeedTrayNumber).getThermoSystem().getNumberOfPhases() > 1) { - break; - } - } else if (i == firstFeedTrayNumber && getTray(i).getNumberOfInputStreams() > 1) { - getTray(firstFeedTrayNumber).addStream(trays.get(i).getStream(1)); - trays.get(firstFeedTrayNumber).run(); - getTray(firstFeedTrayNumber).removeInputStream(getTray(firstFeedTrayNumber).getNumberOfInputStreams() - 1); - if (getTray(firstFeedTrayNumber).getThermoSystem().getNumberOfPhases() > 1) { - break; - } - } + if (getTray(i).getNumberOfInputStreams() > 0 && i != firstFeedTrayNumber) { + getTray(firstFeedTrayNumber).addStream(trays.get(i).getStream(0)); + getTray(firstFeedTrayNumber).run(); + // remove it again + getTray(firstFeedTrayNumber) + .removeInputStream(getTray(firstFeedTrayNumber).getNumberOfInputStreams() - 1); + if (getTray(firstFeedTrayNumber).getThermoSystem().getNumberOfPhases() > 1) { + break; + } + } else if (i == firstFeedTrayNumber && getTray(i).getNumberOfInputStreams() > 1) { + getTray(firstFeedTrayNumber).addStream(trays.get(i).getStream(1)); + trays.get(firstFeedTrayNumber).run(); + getTray(firstFeedTrayNumber) + .removeInputStream(getTray(firstFeedTrayNumber).getNumberOfInputStreams() - 1); + if (getTray(firstFeedTrayNumber).getThermoSystem().getNumberOfPhases() > 1) { + break; + } + } } } @@ -1120,21 +1134,24 @@ public void init() { // Rough guess for temperature steps double deltaTempCondenser = (feedTrayTemperature - condenserTemperature) - / (numberOfTrays * 1.0 - firstFeedTrayNumber - 1); - double deltaTempReboiler = (reboilerTemperature - feedTrayTemperature) / (firstFeedTrayNumber * 1.0); + / (numberOfTrays * 1.0 - firstFeedTrayNumber - 1); + double deltaTempReboiler = + (reboilerTemperature - feedTrayTemperature) / (firstFeedTrayNumber * 1.0); // set temperature from feed tray up double delta = 0; for (int i = firstFeedTrayNumber + 1; i < numberOfTrays; i++) { delta += deltaTempCondenser; - trays.get(i).setTemperature(getTray(firstFeedTrayNumber).getThermoSystem().getTemperature() - delta); + trays.get(i) + .setTemperature(getTray(firstFeedTrayNumber).getThermoSystem().getTemperature() - delta); } // set temperature from feed tray down delta = 0; for (int i = firstFeedTrayNumber - 1; i >= 0; i--) { delta += deltaTempReboiler; - trays.get(i).setTemperature(getTray(firstFeedTrayNumber).getThermoSystem().getTemperature() + delta); + trays.get(i) + .setTemperature(getTray(firstFeedTrayNumber).getThermoSystem().getTemperature() + delta); } // Link upward @@ -1163,10 +1180,11 @@ public void init() { ** Solve the column until tray temperatures converge. * - * The method applies sequential substitution with an adaptive relaxation controller. Pressures are set linearly - * between bottom and top. Each iteration performs an upward sweep where liquid flows downward followed by a downward - * sweep where vapour flows upward. Tray temperatures and inter-tray stream flow rates are relaxed if the combined - * temperature, mass and energy residuals grow, providing basic line-search behaviour. + * The method applies sequential substitution with an adaptive relaxation controller. Pressures + * are set linearly between bottom and top. Each iteration performs an upward sweep where liquid + * flows downward followed by a downward sweep where vapour flows upward. Tray temperatures and + * inter-tray stream flow rates are relaxed if the combined temperature, mass and energy residuals + * grow, providing basic line-search behaviour. *
*/ @Override @@ -1210,7 +1228,8 @@ private void ensureSolveTimeIncludesElapsedWallTime(long startTime) { * @return {@code true} when an outer tear-variable solve is required */ private boolean hasActiveColumnTearVariables() { - return !sideDrawSpecifications.isEmpty() || !pumparounds.isEmpty() || hydraulicPressureDropCouplingEnabled; + return !sideDrawSpecifications.isEmpty() || !pumparounds.isEmpty() + || hydraulicPressureDropCouplingEnabled; } /** @@ -1247,29 +1266,30 @@ private void solveWithColumnTearVariables(UUID id) { lastColumnTearIterationCount = iteration + 1; lastColumnTearResidual = relativeChange; if (relativeChange <= tolerance) { - if (columnTearVariablesChanged) { - setDoInitializion(true); - solveConfiguredColumn(id); - } - updateSideDrawSpecificationResidualsOnly(); - lastColumnTearResidual = Math.max(relativeChange, getMaxSideDrawSpecificationResidual()); - lastColumnTearConverged = lastColumnTearResidual <= tolerance; - return; + if (columnTearVariablesChanged) { + setDoInitializion(true); + solveConfiguredColumn(id); + } + updateSideDrawSpecificationResidualsOnly(); + lastColumnTearResidual = Math.max(relativeChange, getMaxSideDrawSpecificationResidual()); + lastColumnTearConverged = lastColumnTearResidual <= tolerance; + return; } if (!columnTearVariablesChanged) { - updateSideDrawSpecificationResidualsOnly(); - lastColumnTearResidual = Math.max(relativeChange, getMaxSideDrawSpecificationResidual()); - lastColumnTearConverged = false; - return; + updateSideDrawSpecificationResidualsOnly(); + lastColumnTearResidual = Math.max(relativeChange, getMaxSideDrawSpecificationResidual()); + lastColumnTearConverged = false; + return; } if (iteration < iterationLimit - 1) { - setDoInitializion(true); + setDoInitializion(true); } } setDoInitializion(true); solveConfiguredColumn(id); updateSideDrawSpecificationResidualsOnly(); - lastColumnTearResidual = Math.max(lastColumnTearResidual, getMaxSideDrawSpecificationResidual()); + lastColumnTearResidual = + Math.max(lastColumnTearResidual, getMaxSideDrawSpecificationResidual()); lastColumnTearConverged = lastColumnTearResidual <= tolerance; } @@ -1324,8 +1344,10 @@ private double updateColumnTearVariables(UUID id) { private double updatePumparoundReturnStreams(UUID id) { double maxRelativeChange = 0.0; for (ColumnPumparound pumparound : pumparounds) { - StreamInterface drawStream = getTray(pumparound.getDrawTrayNumber()).getLiquidPumparoundDrawStream(); - maxRelativeChange = Math.max(maxRelativeChange, pumparound.updateReturnStream(drawStream, id)); + StreamInterface drawStream = + getTray(pumparound.getDrawTrayNumber()).getLiquidPumparoundDrawStream(); + maxRelativeChange = + Math.max(maxRelativeChange, pumparound.updateReturnStream(drawStream, id)); } lastPumparoundRelativeChange = maxRelativeChange; if (maxRelativeChange > 1.0e-12) { @@ -1342,16 +1364,17 @@ private double updatePumparoundReturnStreams(UUID id) { private double updateSideDrawSpecificationFractions() { double maxRelativeResidual = 0.0; for (ColumnSideDrawSpecification specification : sideDrawSpecifications) { - StreamInterface sideDrawStream = getSideDrawStream(specification.getTrayNumber(), specification.getPhase()); + StreamInterface sideDrawStream = + getSideDrawStream(specification.getTrayNumber(), specification.getPhase()); double actualFlowRate = sideDrawStream.getFlowRate(specification.getFlowUnit()); double residual = specification.updateActualFlowRate(actualFlowRate); maxRelativeResidual = Math.max(maxRelativeResidual, residual); if (residual <= specification.getTolerance()) { - continue; + continue; } double newFraction = calculateNextSideDrawFraction(specification, actualFlowRate); columnTearVariablesChanged = setSideDrawFractionWithinLimit(specification.getTrayNumber(), - specification.getPhase(), newFraction) || columnTearVariablesChanged; + specification.getPhase(), newFraction) || columnTearVariablesChanged; } return maxRelativeResidual; } @@ -1359,7 +1382,8 @@ private double updateSideDrawSpecificationFractions() { /** Update side-draw flow residuals without changing side-draw fractions. */ private void updateSideDrawSpecificationResidualsOnly() { for (ColumnSideDrawSpecification specification : sideDrawSpecifications) { - StreamInterface sideDrawStream = getSideDrawStream(specification.getTrayNumber(), specification.getPhase()); + StreamInterface sideDrawStream = + getSideDrawStream(specification.getTrayNumber(), specification.getPhase()); specification.updateActualFlowRate(sideDrawStream.getFlowRate(specification.getFlowUnit())); } } @@ -1384,8 +1408,10 @@ private double getMaxSideDrawSpecificationResidual() { * @param actualFlowRate latest actual flow rate * @return next candidate side-draw fraction */ - private double calculateNextSideDrawFraction(ColumnSideDrawSpecification specification, double actualFlowRate) { - double currentFraction = getSideDrawFraction(specification.getTrayNumber(), specification.getPhase()); + private double calculateNextSideDrawFraction(ColumnSideDrawSpecification specification, + double actualFlowRate) { + double currentFraction = + getSideDrawFraction(specification.getTrayNumber(), specification.getPhase()); if (specification.getTargetFlowRate() <= 1.0e-12) { return 0.0; } @@ -1421,8 +1447,10 @@ private double getSideDrawFraction(int trayNumber, SideDrawPhase phase) { * @param fraction requested side-draw fraction * @return true if the tray fraction changed, false if the requested value was already set */ - private boolean setSideDrawFractionWithinLimit(int trayNumber, SideDrawPhase phase, double fraction) { - double limitedFraction = Math.max(0.0, Math.min(getMaximumSideDrawFraction(trayNumber, phase), fraction)); + private boolean setSideDrawFractionWithinLimit(int trayNumber, SideDrawPhase phase, + double fraction) { + double limitedFraction = + Math.max(0.0, Math.min(getMaximumSideDrawFraction(trayNumber, phase), fraction)); double currentFraction = getSideDrawFraction(trayNumber, phase); if (Math.abs(limitedFraction - currentFraction) <= 1.0e-12) { return false; @@ -1463,7 +1491,7 @@ private double enforceSideDrawFeedInventoryLimit() { for (int componentIndex = 0; componentIndex < sideDrawComponentMoles.length; componentIndex++) { double sideDrawMoles = sideDrawComponentMoles[componentIndex]; if (sideDrawMoles > feedComponentMoles[componentIndex] + 1.0e-12) { - scaleFactor = Math.min(scaleFactor, feedComponentMoles[componentIndex] / sideDrawMoles); + scaleFactor = Math.min(scaleFactor, feedComponentMoles[componentIndex] / sideDrawMoles); } } if (scaleFactor >= 1.0 - 1.0e-10) { @@ -1483,10 +1511,10 @@ private void scaleSideDrawFractions(double scaleFactor) { for (int trayNumber = 0; trayNumber < numberOfTrays; trayNumber++) { SimpleTray tray = getTray(trayNumber); if (tray.getGasSideDrawFraction() > 0.0) { - tray.setGasSideDrawFraction(tray.getGasSideDrawFraction() * scaleFactor); + tray.setGasSideDrawFraction(tray.getGasSideDrawFraction() * scaleFactor); } if (tray.getLiquidSideDrawFraction() > 0.0) { - tray.setLiquidSideDrawFraction(tray.getLiquidSideDrawFraction() * scaleFactor); + tray.setLiquidSideDrawFraction(tray.getLiquidSideDrawFraction() * scaleFactor); } } } @@ -1506,7 +1534,7 @@ private double updatePressureProfileFromHydraulics() { lastHydraulicPressureDropPa = pressureDropPa; lastHydraulicPressureDropResidual = applyHydraulicPressureDrop(pressureDropPa); if (lastHydraulicPressureDropResidual > 1.0e-12) { - columnTearVariablesChanged = true; + columnTearVariablesChanged = true; } return lastHydraulicPressureDropResidual; } catch (Exception exception) { @@ -1529,19 +1557,20 @@ private double applyHydraulicPressureDrop(double pressureDropPa) { bottomTrayPressure = topTrayPressure + pressureDropBar; applyOptimizationPressureProfile(); if (!isPositiveFinite(previousBottomPressure)) { - return 1.0; + return 1.0; } return Math.abs(bottomTrayPressure - previousBottomPressure) - / Math.max(1.0e-12, Math.abs(previousBottomPressure)); + / Math.max(1.0e-12, Math.abs(previousBottomPressure)); } if (isPositiveFinite(bottomTrayPressure)) { double previousTopPressure = topTrayPressure; topTrayPressure = Math.max(1.0e-6, bottomTrayPressure - pressureDropBar); applyOptimizationPressureProfile(); if (!isPositiveFinite(previousTopPressure)) { - return 1.0; + return 1.0; } - return Math.abs(topTrayPressure - previousTopPressure) / Math.max(1.0e-12, Math.abs(previousTopPressure)); + return Math.abs(topTrayPressure - previousTopPressure) + / Math.max(1.0e-12, Math.abs(previousTopPressure)); } return 0.0; } @@ -1564,15 +1593,15 @@ private void applyDirectSpecification(ColumnSpecification spec) { if (spec.getType() == ColumnSpecification.SpecificationType.REFLUX_RATIO) { if (spec.getLocation() == ColumnSpecification.ProductLocation.TOP && hasCondenser) { - getCondenser().setRefluxRatio(spec.getTargetValue()); + getCondenser().setRefluxRatio(spec.getTargetValue()); } else if (spec.getLocation() == ColumnSpecification.ProductLocation.BOTTOM && hasReboiler) { - getReboiler().setRefluxRatio(spec.getTargetValue()); + getReboiler().setRefluxRatio(spec.getTargetValue()); } } else if (spec.getType() == ColumnSpecification.SpecificationType.DUTY) { if (spec.getLocation() == ColumnSpecification.ProductLocation.TOP && hasCondenser) { - getCondenser().setHeatInput(spec.getTargetValue()); + getCondenser().setHeatInput(spec.getTargetValue()); } else if (spec.getLocation() == ColumnSpecification.ProductLocation.BOTTOM && hasReboiler) { - getReboiler().setHeatInput(spec.getTargetValue()); + getReboiler().setHeatInput(spec.getTargetValue()); } } } @@ -1690,21 +1719,23 @@ private SolverType getEffectiveSolverTypeForRun() { // multi-solver scoring that AUTO performs on every call. Adjustable specifications keep the // full AUTO path because their continuation/homotopy logic depends on it. if (solverType == SolverType.AUTO && hasBeenSolvedBefore && autoWarmStartSolver != null - && autoWarmStartSolver != SolverType.AUTO && !hasAdjustableSpecifications()) { + && autoWarmStartSolver != SolverType.AUTO && !hasAdjustableSpecifications()) { return autoWarmStartSolver; } return solverType; } /** - * Apply opt-in fast defaults for large low-reflux full fractionators using the legacy default solver. + * Apply opt-in fast defaults for large low-reflux full fractionators using the legacy default + * solver. */ private void applyFullFractionatorFastPath() { if (!shouldApplyFullFractionatorFastPath()) { return; } int feedTrayNumber = getSingleApiFeedTrayNumber(); - if (feedTrayNumber < 0 || (!isFeedTrayNearTop(feedTrayNumber) && !isFeedTrayNearBottom(feedTrayNumber))) { + if (feedTrayNumber < 0 + || (!isFeedTrayNearTop(feedTrayNumber) && !isFeedTrayNearBottom(feedTrayNumber))) { return; } int recommendedFeedTrayNumber = getFullFractionatorFastPathFeedTrayNumber(); @@ -1715,13 +1746,14 @@ private void applyFullFractionatorFastPath() { if (movedFeeds == null || movedFeeds.isEmpty()) { return; } - feedStreams.computeIfAbsent(Integer.valueOf(recommendedFeedTrayNumber), k -> new ArrayList- * The first stage starts from the current product value after a warm baseline solve and then ramps linearly to the - * user-specified final target. This avoids an abrupt jump to a difficult purity, recovery, or product-flow target - * while leaving the stored public specifications unchanged. + * The first stage starts from the current product value after a warm baseline solve and then + * ramps linearly to the user-specified final target. This avoids an abrupt jump to a difficult + * purity, recovery, or product-flow target while leaving the stored public specifications + * unchanged. *
* * @param id calculation identifier @@ -1829,10 +1864,12 @@ private void solveWithSpecificationHomotopy(UUID id, int steps) { } double feedTemp = estimateFeedTemperature(); - double topTemp = hasCondenser && getCondenser().isSetOutTemperature() ? getCondenser().getOutTemperature() - : feedTemp - 20.0; - double bottomTemp = hasReboiler && getReboiler().isSetOutTemperature() ? getReboiler().getOutTemperature() - : feedTemp + 20.0; + double topTemp = + hasCondenser && getCondenser().isSetOutTemperature() ? getCondenser().getOutTemperature() + : feedTemp - 20.0; + double bottomTemp = + hasReboiler && getReboiler().isSetOutTemperature() ? getReboiler().getOutTemperature() + : feedTemp + 20.0; applySpecificationTemperatureGuess(adjustTop, adjustBottom, topTemp, bottomTemp); setDoInitializion(!hasBeenSolvedBefore); @@ -1850,11 +1887,12 @@ private void solveWithSpecificationHomotopy(UUID id, int steps) { int stageCount = Math.max(1, steps); for (int step = 1; step <= stageCount; step++) { double fraction = step / (double) stageCount; - ColumnSpecification stagedTop = adjustTop ? createHomotopySpecification(topSpecification, topStart, fraction) - : topSpecification; - ColumnSpecification stagedBottom = adjustBottom - ? createHomotopySpecification(bottomSpecification, bottomStart, fraction) - : bottomSpecification; + ColumnSpecification stagedTop = + adjustTop ? createHomotopySpecification(topSpecification, topStart, fraction) + : topSpecification; + ColumnSpecification stagedBottom = + adjustBottom ? createHomotopySpecification(bottomSpecification, bottomStart, fraction) + : bottomSpecification; solveWithSpecificationTargets(id, stagedTop, stagedBottom); lastSpecificationHomotopyStepCount = step; setDoInitializion(false); @@ -1889,10 +1927,12 @@ private void solveWithSpecificationTargets(UUID id, ColumnSpecification effectiv double feedTemp = estimateFeedTemperature(); // Initial guesses for temperatures to adjust - double topTemp = hasCondenser && getCondenser().isSetOutTemperature() ? getCondenser().getOutTemperature() - : feedTemp - 20.0; - double bottomTemp = hasReboiler && getReboiler().isSetOutTemperature() ? getReboiler().getOutTemperature() - : feedTemp + 20.0; + double topTemp = + hasCondenser && getCondenser().isSetOutTemperature() ? getCondenser().getOutTemperature() + : feedTemp - 20.0; + double bottomTemp = + hasReboiler && getReboiler().isSetOutTemperature() ? getReboiler().getOutTemperature() + : feedTemp + 20.0; // Secant method state for top double topTemp0 = topTemp; @@ -1909,16 +1949,16 @@ private void solveWithSpecificationTargets(UUID id, ColumnSpecification effectiv for (int outerIter = 0; outerIter < maxOuterIter; outerIter++) { // Set current guess temperatures if (adjustTop) { - double currentTopTemp = (outerIter == 0) ? topTemp0 : topTemp1; - getCondenser().setOutTemperature(currentTopTemp); + double currentTopTemp = (outerIter == 0) ? topTemp0 : topTemp1; + getCondenser().setOutTemperature(currentTopTemp); } if (adjustBottom) { - double currentBottomTemp = (outerIter == 0) ? bottomTemp0 : bottomTemp1; - getReboiler().setOutTemperature(currentBottomTemp); + double currentBottomTemp = (outerIter == 0) ? bottomTemp0 : bottomTemp1; + getReboiler().setOutTemperature(currentBottomTemp); } applySpecificationTemperatureGuess(adjustTop, adjustBottom, - adjustTop ? (outerIter == 0 ? topTemp0 : topTemp1) : Double.NaN, - adjustBottom ? (outerIter == 0 ? bottomTemp0 : bottomTemp1) : Double.NaN); + adjustTop ? (outerIter == 0 ? topTemp0 : topTemp1) : Double.NaN, + adjustBottom ? (outerIter == 0 ? bottomTemp0 : bottomTemp1) : Double.NaN); // Keep the previous stage profile after the first full initialization. setDoInitializion(outerIter == 0 && !hasBeenSolvedBefore); @@ -1927,8 +1967,8 @@ private void solveWithSpecificationTargets(UUID id, ColumnSpecification effectiv solveInner(id); if (!solved()) { - logger.warn("Inner solver did not converge in outer iteration {}", outerIter); - // Try to continue with reduced step + logger.warn("Inner solver did not converge in outer iteration {}", outerIter); + // Try to continue with reduced step } // Evaluate specification errors @@ -1937,42 +1977,43 @@ private void solveWithSpecificationTargets(UUID id, ColumnSpecification effectiv lastTopSpecificationResidual = topError; lastBottomSpecificationResidual = bottomError; - logger.debug("Spec outer iteration {} topErr={} bottomErr={} topT={} bottomT={}", outerIter, topError, - bottomError, adjustTop ? (outerIter == 0 ? topTemp0 : topTemp1) : 0.0, - adjustBottom ? (outerIter == 0 ? bottomTemp0 : bottomTemp1) : 0.0); + logger.debug("Spec outer iteration {} topErr={} bottomErr={} topT={} bottomT={}", outerIter, + topError, bottomError, adjustTop ? (outerIter == 0 ? topTemp0 : topTemp1) : 0.0, + adjustBottom ? (outerIter == 0 ? bottomTemp0 : bottomTemp1) : 0.0); // Check convergence boolean topConverged = !adjustTop || Math.abs(topError) < topTol; boolean bottomConverged = !adjustBottom || Math.abs(bottomError) < bottomTol; if (topConverged && bottomConverged) { - break; + break; } // Update secant method for top temperature if (adjustTop && !topConverged) { - if (outerIter == 0) { - topErr0 = topError; - } else { - topErr1 = topError; - double newTopTemp = secantStep(topTemp0, topTemp1, topErr0, topErr1, feedTemp); - topTemp0 = topTemp1; - topErr0 = topErr1; - topTemp1 = newTopTemp; - } + if (outerIter == 0) { + topErr0 = topError; + } else { + topErr1 = topError; + double newTopTemp = secantStep(topTemp0, topTemp1, topErr0, topErr1, feedTemp); + topTemp0 = topTemp1; + topErr0 = topErr1; + topTemp1 = newTopTemp; + } } // Update secant method for bottom temperature if (adjustBottom && !bottomConverged) { - if (outerIter == 0) { - bottomErr0 = bottomError; - } else { - bottomErr1 = bottomError; - double newBottomTemp = secantStep(bottomTemp0, bottomTemp1, bottomErr0, bottomErr1, feedTemp); - bottomTemp0 = bottomTemp1; - bottomErr0 = bottomErr1; - bottomTemp1 = newBottomTemp; - } + if (outerIter == 0) { + bottomErr0 = bottomError; + } else { + bottomErr1 = bottomError; + double newBottomTemp = + secantStep(bottomTemp0, bottomTemp1, bottomErr0, bottomErr1, feedTemp); + bottomTemp0 = bottomTemp1; + bottomErr0 = bottomErr1; + bottomTemp1 = newBottomTemp; + } } } } @@ -1985,13 +2026,13 @@ private void solveWithSpecificationTargets(UUID id, ColumnSpecification effectiv * @param fraction continuation fraction, where one means the final user target * @return staged specification preserving the original tolerance and iteration limit */ - private ColumnSpecification createHomotopySpecification(ColumnSpecification specification, double startValue, - double fraction) { + private ColumnSpecification createHomotopySpecification(ColumnSpecification specification, + double startValue, double fraction) { double boundedFraction = Math.max(0.0, Math.min(1.0, fraction)); double target = startValue + boundedFraction * (specification.getTargetValue() - startValue); target = boundSpecificationTarget(specification, target); - ColumnSpecification staged = new ColumnSpecification(specification.getType(), specification.getLocation(), target, - specification.getComponentName()); + ColumnSpecification staged = new ColumnSpecification(specification.getType(), + specification.getLocation(), target, specification.getComponentName()); staged.setTolerance(specification.getTolerance()); staged.setMaxIterations(specification.getMaxIterations()); return staged; @@ -2007,7 +2048,7 @@ private ColumnSpecification createHomotopySpecification(ColumnSpecification spec private double boundSpecificationTarget(ColumnSpecification specification, double target) { double finiteTarget = Double.isFinite(target) ? target : specification.getTargetValue(); if (specification.getType() == ColumnSpecification.SpecificationType.PRODUCT_PURITY - || specification.getType() == ColumnSpecification.SpecificationType.COMPONENT_RECOVERY) { + || specification.getType() == ColumnSpecification.SpecificationType.COMPONENT_RECOVERY) { return Math.max(0.0, Math.min(1.0, finiteTarget)); } if (specification.getType() == ColumnSpecification.SpecificationType.PRODUCT_FLOW_RATE) { @@ -2024,10 +2065,11 @@ private double boundSpecificationTarget(ColumnSpecification specification, doubl * @param topTemperature top temperature guess in kelvin * @param bottomTemperature bottom temperature guess in kelvin */ - private void applySpecificationTemperatureGuess(boolean adjustTop, boolean adjustBottom, double topTemperature, - double bottomTemperature) { + private void applySpecificationTemperatureGuess(boolean adjustTop, boolean adjustBottom, + double topTemperature, double bottomTemperature) { double top = adjustTop && Double.isFinite(topTemperature) ? topTemperature : Double.NaN; - double bottom = adjustBottom && Double.isFinite(bottomTemperature) ? bottomTemperature : Double.NaN; + double bottom = + adjustBottom && Double.isFinite(bottomTemperature) ? bottomTemperature : Double.NaN; if (!Double.isFinite(top) && hasCondenser && getCondenser().isSetOutTemperature()) { top = getCondenser().getOutTemperature(); } @@ -2057,9 +2099,10 @@ private void seedTrayTemperatureProfile(double topTemperature, double bottomTemp seedTemperatures[trayIndex] = temperature; trays.get(trayIndex).setTemperature(temperature); try { - trays.get(trayIndex).getThermoSystem().setTemperature(temperature); + trays.get(trayIndex).getThermoSystem().setTemperature(temperature); } catch (RuntimeException exception) { - logger.debug("Could not seed tray temperature for {}", trays.get(trayIndex).getName(), exception); + logger.debug("Could not seed tray temperature for {}", trays.get(trayIndex).getName(), + exception); } } } @@ -2108,12 +2151,13 @@ private boolean needsAdjustment(ColumnSpecification spec) { // Reflux ratio and duty specs are handled directly; the others need outer-loop // adjustment return spec.getType() != ColumnSpecification.SpecificationType.REFLUX_RATIO - && spec.getType() != ColumnSpecification.SpecificationType.DUTY; + && spec.getType() != ColumnSpecification.SpecificationType.DUTY; } /** - * Run the inner column solver (one full solve with the currently selected solver type) without resetting convergence - * history. Used by {@link #solveWithSpecifications(UUID)} in the outer adjustment loop. + * Run the inner column solver (one full solve with the currently selected solver type) without + * resetting convergence history. Used by {@link #solveWithSpecifications(UUID)} in the outer + * adjustment loop. * * @param id calculation identifier */ @@ -2148,10 +2192,11 @@ void solveMeshResidual(UUID id) { solveInsideOut(id); updateMeshResiduals(); if (meshResidualNeedsPolishing()) { - double residualNorm = lastMeshResidual == null ? Double.NaN : lastMeshResidual.getInfinityNorm(); + double residualNorm = + lastMeshResidual == null ? Double.NaN : lastMeshResidual.getInfinityNorm(); if (!tryGuardedMeshNewtonPolish(id, residualNorm)) { - logger.debug("MESH residual Newton polish rejected for column {}; residual={}", getName(), - Double.valueOf(residualNorm)); + logger.debug("MESH residual Newton polish rejected for column {}; residual={}", getName(), + Double.valueOf(residualNorm)); } } } @@ -2160,10 +2205,11 @@ void solveMeshResidual(UUID id) { * Solve using Naphtali-Sandholm simultaneous MESH equation linearization. * *- * The rigorous residual solver is warm-started from the current inside-out path. If the Newton refinement does not - * produce a residual-improving state, the accepted inside-out state is kept. In that rejected-state path, the column - * products and solve metrics remain the inside-out warm-start values. This preserves the robust legacy behavior while - * making the new solver an explicit residual-driven option. + * The rigorous residual solver is warm-started from the current inside-out path. If the Newton + * refinement does not produce a residual-improving state, the accepted inside-out state is kept. + * In that rejected-state path, the column products and solve metrics remain the inside-out + * warm-start values. This preserves the robust legacy behavior while making the new solver an + * explicit residual-driven option. *
* * @param id calculation identifier @@ -2188,8 +2234,8 @@ boolean solveNaphtaliSandholm(UUID id) { List- * Running the aggressive Newton accelerator on a candidate protects the accepted inside-out solution from flash - * failures, non-finite states, or residual growth. This provides a bounded line-search style guard for the - * residual-monitored solver without changing the legacy Newton solver contract. + * Running the aggressive Newton accelerator on a candidate protects the accepted inside-out + * solution from flash failures, non-finite states, or residual growth. This provides a bounded + * line-search style guard for the residual-monitored solver without changing the legacy Newton + * solver contract. *
* * @param id calculation identifier @@ -2332,30 +2380,32 @@ private boolean tryGuardedMeshNewtonPolish(UUID id, double baselineResidualNorm) } double candidateResidualNorm = candidate.lastMeshResidual == null ? Double.NaN - : candidate.lastMeshResidual.getInfinityNorm(); + : candidate.lastMeshResidual.getInfinityNorm(); double candidateProductDrawResidual = candidate.getLastMeshProductDrawResidualNorm(); boolean residualImproved = Double.isFinite(candidateResidualNorm) - && candidateResidualNorm < baselineResidualNorm * 0.999; - boolean productDrawGateRecovered = productDrawGateRecovered(candidateResidualNorm, candidateProductDrawResidual, - baselineResidualNorm, baselineProductDrawResidual); + && candidateResidualNorm < baselineResidualNorm * 0.999; + boolean productDrawGateRecovered = productDrawGateRecovered(candidateResidualNorm, + candidateProductDrawResidual, baselineResidualNorm, baselineProductDrawResidual); if (!residualImproved && !productDrawGateRecovered) { logger.debug("MESH Newton polish rejected: residual {} did not improve baseline {}.", - Double.valueOf(candidateResidualNorm), Double.valueOf(baselineResidualNorm)); + Double.valueOf(candidateResidualNorm), Double.valueOf(baselineResidualNorm)); return false; } - if (!productDrawGateRecovered && !meshPolishProductSplitMatches(candidate, baselineGasFlow, baselineLiquidFlow)) { + if (!productDrawGateRecovered + && !meshPolishProductSplitMatches(candidate, baselineGasFlow, baselineLiquidFlow)) { logger.debug( - "MESH Newton polish rejected: product split changed from gas/liquid " + "{}/{} kg/hr to {}/{} kg/hr.", - Double.valueOf(baselineGasFlow), Double.valueOf(baselineLiquidFlow), - Double.valueOf(getProductFlowKgPerHour(candidate.gasOutStream)), - Double.valueOf(getProductFlowKgPerHour(candidate.liquidOutStream))); + "MESH Newton polish rejected: product split changed from gas/liquid " + + "{}/{} kg/hr to {}/{} kg/hr.", + Double.valueOf(baselineGasFlow), Double.valueOf(baselineLiquidFlow), + Double.valueOf(getProductFlowKgPerHour(candidate.gasOutStream)), + Double.valueOf(getProductFlowKgPerHour(candidate.liquidOutStream))); return false; } acceptSolvedStateCandidate(candidate); logger.debug("MESH Newton polish accepted: residual {} improved baseline {}.", - Double.valueOf(candidateResidualNorm), Double.valueOf(baselineResidualNorm)); + Double.valueOf(candidateResidualNorm), Double.valueOf(baselineResidualNorm)); return true; } @@ -2366,15 +2416,17 @@ private boolean tryGuardedMeshNewtonPolish(UUID id, double baselineResidualNorm) * @param candidateProductDrawResidual candidate product-draw residual norm * @param baselineResidualNorm baseline MESH infinity norm * @param baselineProductDrawResidual baseline product-draw residual norm - * @return {@code true} when product-draw residuals satisfy their gate without worsening the overall residual norm + * @return {@code true} when product-draw residuals satisfy their gate without worsening the + * overall residual norm */ - private boolean productDrawGateRecovered(double candidateResidualNorm, double candidateProductDrawResidual, - double baselineResidualNorm, double baselineProductDrawResidual) { + private boolean productDrawGateRecovered(double candidateResidualNorm, + double candidateProductDrawResidual, double baselineResidualNorm, + double baselineProductDrawResidual) { return Double.isFinite(candidateResidualNorm) && Double.isFinite(candidateProductDrawResidual) - && Double.isFinite(baselineProductDrawResidual) - && candidateResidualNorm <= Math.max(baselineResidualNorm, meshResidualTolerance) - && candidateProductDrawResidual <= meshProductDrawResidualTolerance - && candidateProductDrawResidual < baselineProductDrawResidual; + && Double.isFinite(baselineProductDrawResidual) + && candidateResidualNorm <= Math.max(baselineResidualNorm, meshResidualTolerance) + && candidateProductDrawResidual <= meshProductDrawResidualTolerance + && candidateProductDrawResidual < baselineProductDrawResidual; } /** @@ -2385,15 +2437,15 @@ private boolean productDrawGateRecovered(double candidateResidualNorm, double ca * @param baselineLiquidFlow liquid product flow before polishing in kg/hr * @return {@code true} when both product flows remain within tolerance */ - private boolean meshPolishProductSplitMatches(DistillationColumn candidate, double baselineGasFlow, - double baselineLiquidFlow) { + private boolean meshPolishProductSplitMatches(DistillationColumn candidate, + double baselineGasFlow, double baselineLiquidFlow) { if (candidate == null) { return false; } double candidateGasFlow = getProductFlowKgPerHour(candidate.gasOutStream); double candidateLiquidFlow = getProductFlowKgPerHour(candidate.liquidOutStream); return productFlowWithinMeshPolishTolerance(candidateGasFlow, baselineGasFlow) - && productFlowWithinMeshPolishTolerance(candidateLiquidFlow, baselineLiquidFlow); + && productFlowWithinMeshPolishTolerance(candidateLiquidFlow, baselineLiquidFlow); } /** @@ -2424,7 +2476,8 @@ private boolean productFlowWithinMeshPolishTolerance(double candidateFlow, doubl if (!Double.isFinite(candidateFlow) || !Double.isFinite(baselineFlow)) { return false; } - double tolerance = Math.max(1.0e-8, Math.abs(baselineFlow) * MESH_POLISH_PRODUCT_FLOW_TOLERANCE); + double tolerance = + Math.max(1.0e-8, Math.abs(baselineFlow) * MESH_POLISH_PRODUCT_FLOW_TOLERANCE); return Math.abs(candidateFlow - baselineFlow) <= tolerance; } @@ -2432,10 +2485,10 @@ private boolean productFlowWithinMeshPolishTolerance(double candidateFlow, doubl * Copy the solved state from an accepted candidate back to this live column. * *- * User-facing feed stream maps are intentionally not replaced: they may contain stream object identities supplied by - * callers and are reused on later runs. The candidate tray network already contains equivalent cloned feed streams - * for the accepted solved state, and the preserved maps will refresh tray inputs from the caller-owned streams on the - * next solve. + * User-facing feed stream maps are intentionally not replaced: they may contain stream object + * identities supplied by callers and are reused on later runs. The candidate tray network already + * contains equivalent cloned feed streams for the accepted solved state, and the preserved maps + * will refresh tray inputs from the caller-owned streams on the next solve. *
* * @param candidate accepted candidate column @@ -2452,7 +2505,8 @@ private void acceptSolvedStateCandidate(DistillationColumn candidate) { // caller-held streams at their stale pre-polish flows, removing the stale-to-solved product // flow difference from the surrounding process mass balance. this.gasOutStream = adoptSolvedProductStream(this.gasOutStream, candidate.gasOutStream); - this.liquidOutStream = adoptSolvedProductStream(this.liquidOutStream, candidate.liquidOutStream); + this.liquidOutStream = + adoptSolvedProductStream(this.liquidOutStream, candidate.liquidOutStream); this.stream_3isset = candidate.stream_3isset; this.heater = candidate.heater; this.separator2 = candidate.separator2; @@ -2482,7 +2536,8 @@ private void acceptSolvedStateCandidate(DistillationColumn candidate) { this.lastMatrixInsideOutTemperatureResidual = candidate.lastMatrixInsideOutTemperatureResidual; this.lastMatrixInsideOutSolveTimeSeconds = candidate.lastMatrixInsideOutSolveTimeSeconds; this.lastNaphtaliAnalyticJacobianColumns = candidate.lastNaphtaliAnalyticJacobianColumns; - this.lastNaphtaliFiniteDifferenceJacobianColumns = candidate.lastNaphtaliFiniteDifferenceJacobianColumns; + this.lastNaphtaliFiniteDifferenceJacobianColumns = + candidate.lastNaphtaliFiniteDifferenceJacobianColumns; this.lastNaphtaliThermoEvaluationCount = candidate.lastNaphtaliThermoEvaluationCount; this.lastNaphtaliThermoCacheHitCount = candidate.lastNaphtaliThermoCacheHitCount; this.lastNaphtaliJacobianBuildTimeSeconds = candidate.lastNaphtaliJacobianBuildTimeSeconds; @@ -2503,28 +2558,30 @@ private void acceptSolvedStateCandidate(DistillationColumn candidate) { this.lastAutoFeasibilityReport = candidate.lastAutoFeasibilityReport; this.lastInitializationReport = candidate.lastInitializationReport; this.lastAutoSolverHistory = candidate.lastAutoSolverHistory == null ? new ArrayList- * Downstream equipment that captured {@link #getGasOutStream()} or {@link #getLiquidOutStream()} before the column - * solved holds those stream objects by reference. Replacing the field with the candidate's freshly copied stream - * orphaned the caller-held objects at their stale (pre-polish) flows, which dropped the difference between the stale - * and solved product flows from the overall process mass balance. Copying the solved thermodynamic system into the - * existing stream keeps the caller-held reference live and mass-consistent. + * Downstream equipment that captured {@link #getGasOutStream()} or {@link #getLiquidOutStream()} + * before the column solved holds those stream objects by reference. Replacing the field with the + * candidate's freshly copied stream orphaned the caller-held objects at their stale (pre-polish) + * flows, which dropped the difference between the stale and solved product flows from the overall + * process mass balance. Copying the solved thermodynamic system into the existing stream keeps + * the caller-held reference live and mass-consistent. *
* * @param live the existing product stream whose identity must be preserved * @param solved the accepted candidate product stream carrying the solved state * @return the product stream reference to retain on this column */ - private static StreamInterface adoptSolvedProductStream(StreamInterface live, StreamInterface solved) { + private static StreamInterface adoptSolvedProductStream(StreamInterface live, + StreamInterface solved) { if (live == null) { return solved; } @@ -2599,9 +2656,8 @@ void recordAutoSolverEvent(String event) { * @param reason reason the accelerator result was rejected */ void acceptDampedFallbackCandidate(DistillationColumn candidate, String reason) { - logger.warn( - "Accelerated solver result rejected for column {}: {}. Using damped " + "substitution fallback candidate.", - getName(), reason); + logger.warn("Accelerated solver result rejected for column {}: {}. Using damped " + + "substitution fallback candidate.", getName(), reason); acceptSolvedStateCandidate(candidate); lastSolverTypeUsed = SolverType.DAMPED_SUBSTITUTION; lastSolveStatusReason = reason; @@ -2611,9 +2667,9 @@ void acceptDampedFallbackCandidate(DistillationColumn candidate, String reason) * Accept a residual-monitored warm-start state after rejecting a Naphtali-Sandholm candidate. * *- * The accepted state comes from the warm-start solver, but the strategy reported to callers remains - * {@link SolverType#NAPHTALI_SANDHOLM}. Naphtali-Sandholm telemetry from the rejected candidate is preserved so - * diagnostics still show the attempted linearization work. + * The accepted state comes from the warm-start solver, but the strategy reported to callers + * remains {@link SolverType#NAPHTALI_SANDHOLM}. Naphtali-Sandholm telemetry from the rejected + * candidate is preserved so diagnostics still show the attempted linearization work. *
* * @param candidate solved warm-start candidate to keep @@ -2629,9 +2685,8 @@ void acceptNaphtaliWarmStartCandidate(DistillationColumn candidate, String reaso int denseLinearSolveCount = lastNaphtaliDenseLinearSolveCount; double linearSolveTimeSeconds = lastNaphtaliLinearSolveTimeSeconds; - logger.warn( - "Naphtali-Sandholm candidate rejected for column {}: {}. Keeping " + "residual-monitored warm-start state.", - getName(), reason); + logger.warn("Naphtali-Sandholm candidate rejected for column {}: {}. Keeping " + + "residual-monitored warm-start state.", getName(), reason); acceptSolvedStateCandidate(candidate); lastSolverTypeUsed = SolverType.NAPHTALI_SANDHOLM; lastSolveStatusReason = reason; @@ -2652,7 +2707,8 @@ void acceptNaphtaliWarmStartCandidate(DistillationColumn candidate, String reaso */ private boolean meshResidualNeedsPolishing() { return lastMeshResidual == null || !lastMeshResidual.isFinite() - || lastMeshResidual.getInfinityNorm() > meshResidualTolerance || !productDrawResidualsSatisfied(); + || lastMeshResidual.getInfinityNorm() > meshResidualTolerance + || !productDrawResidualsSatisfied(); } /** @@ -2674,23 +2730,24 @@ private double evaluateSpecError(ColumnSpecification spec) { } switch (spec.getType()) { - case PRODUCT_PURITY: { - double currentPurity = productStream.getFluid().getComponent(spec.getComponentName()).getz(); - return currentPurity - spec.getTargetValue(); - } - case COMPONENT_RECOVERY: { - double productCompFlow = productStream.getFluid().getComponent(spec.getComponentName()) - .getTotalFlowRate("mol/hr"); - double totalFeedCompFlow = getTotalFeedComponentFlow(spec.getComponentName()); - double recovery = (totalFeedCompFlow > 1.0e-12) ? productCompFlow / totalFeedCompFlow : 0.0; - return recovery - spec.getTargetValue(); - } - case PRODUCT_FLOW_RATE: { - double currentFlow = productStream.getFluid().getFlowRate("mol/hr"); - return currentFlow - spec.getTargetValue(); - } - default: - return 0.0; + case PRODUCT_PURITY: { + double currentPurity = + productStream.getFluid().getComponent(spec.getComponentName()).getz(); + return currentPurity - spec.getTargetValue(); + } + case COMPONENT_RECOVERY: { + double productCompFlow = productStream.getFluid().getComponent(spec.getComponentName()) + .getTotalFlowRate("mol/hr"); + double totalFeedCompFlow = getTotalFeedComponentFlow(spec.getComponentName()); + double recovery = (totalFeedCompFlow > 1.0e-12) ? productCompFlow / totalFeedCompFlow : 0.0; + return recovery - spec.getTargetValue(); + } + case PRODUCT_FLOW_RATE: { + double currentFlow = productStream.getFluid().getFlowRate("mol/hr"); + return currentFlow - spec.getTargetValue(); + } + default: + return 0.0; } } @@ -2718,8 +2775,8 @@ private double estimateFeedTemperature() { int count = 0; for (List- * The result is immutable and records the selected tray count, selected feed tray, product purity, duty estimates and - * convergence diagnostics from the final candidate run. + * The result is immutable and records the selected tray count, selected feed tray, product + * purity, duty estimates and convergence diagnostics from the final candidate run. *
* * @author esol @@ -2958,10 +3019,11 @@ public static class TrayOptimizationResult implements java.io.Serializable { * @param convergedCases number of evaluated cases that converged * @param message diagnostic message describing the outcome */ - public TrayOptimizationResult(boolean feasible, int numberOfTrays, int feedTrayNumber, String componentName, - boolean topProduct, double targetPurity, double productPurity, double reboilerDuty, double condenserDuty, - double totalAbsoluteDuty, int iterationCount, double temperatureResidual, double massResidual, - double energyResidual, int evaluatedCases, int convergedCases, String message) { + public TrayOptimizationResult(boolean feasible, int numberOfTrays, int feedTrayNumber, + String componentName, boolean topProduct, double targetPurity, double productPurity, + double reboilerDuty, double condenserDuty, double totalAbsoluteDuty, int iterationCount, + double temperatureResidual, double massResidual, double energyResidual, int evaluatedCases, + int convergedCases, String message) { this.feasible = feasible; this.numberOfTrays = numberOfTrays; this.feedTrayNumber = feedTrayNumber; @@ -3139,8 +3201,9 @@ public String getMessage() { * Result from initializing a rigorous column with shortcut FUG design estimates. * *- * The result records the Fenske-Underwood-Gilliland estimates and the translated rigorous-column settings applied to - * {@link DistillationColumn}: total stage count, bottom-up feed tray and condenser reflux ratio. + * The result records the Fenske-Underwood-Gilliland estimates and the translated rigorous-column + * settings applied to {@link DistillationColumn}: total stage count, bottom-up feed tray and + * condenser reflux ratio. *
* * @author esol @@ -3181,10 +3244,11 @@ public static class ShortcutInitializationResult implements java.io.Serializable * @param heavyKey heavy-key component name * @param message diagnostic message */ - public ShortcutInitializationResult(boolean initialized, int totalStageCount, int feedTrayNumber, - int feedTrayNumberFromTop, double minimumStages, double minimumRefluxRatio, double actualStages, - double actualRefluxRatio, double condenserDuty, double reboilerDuty, String lightKey, String heavyKey, - String message) { + public ShortcutInitializationResult(boolean initialized, int totalStageCount, + int feedTrayNumber, int feedTrayNumberFromTop, double minimumStages, + double minimumRefluxRatio, double actualStages, double actualRefluxRatio, + double condenserDuty, double reboilerDuty, String lightKey, String heavyKey, + String message) { this.initialized = initialized; this.totalStageCount = totalStageCount; this.feedTrayNumber = feedTrayNumber; @@ -3322,9 +3386,9 @@ public String getMessage() { * Result from an economic tray-count, feed-tray, and optional reflux/boilup search. * *- * The result extends the rigorous tray optimization result with mechanical design, installed capital cost, annual - * utility cost, and annualized total-cost metrics. Costs are screening-level estimates using the column mechanical - * design and column cost-estimation correlations. + * The result extends the rigorous tray optimization result with mechanical design, installed + * capital cost, annual utility cost, and annualized total-cost metrics. Costs are screening-level + * estimates using the column mechanical design and column cost-estimation correlations. *
* * @author esol @@ -3369,16 +3433,17 @@ public static class EconomicTrayOptimizationResult extends TrayOptimizationResul * @param reboilerRatio selected reboiler boilup/reflux ratio, or {@link Double#NaN} */ public EconomicTrayOptimizationResult(TrayOptimizationResult baseResult, double capitalCost, - double annualUtilityCost, double annualizedCapitalCost, double totalAnnualizedCost, double capitalChargeFactor, - double operatingHoursPerYear, double steamCostPerTonne, double coolingWaterCostPerM3, double trayEfficiency, - int actualTrays, double columnDiameter, double columnHeight, double condenserRefluxRatio, - double reboilerRatio) { + double annualUtilityCost, double annualizedCapitalCost, double totalAnnualizedCost, + double capitalChargeFactor, double operatingHoursPerYear, double steamCostPerTonne, + double coolingWaterCostPerM3, double trayEfficiency, int actualTrays, double columnDiameter, + double columnHeight, double condenserRefluxRatio, double reboilerRatio) { super(baseResult.isFeasible(), baseResult.getNumberOfTrays(), baseResult.getFeedTrayNumber(), - baseResult.getComponentName(), baseResult.isTopProduct(), baseResult.getTargetPurity(), - baseResult.getProductPurity(), baseResult.getReboilerDuty(), baseResult.getCondenserDuty(), - baseResult.getTotalAbsoluteDuty(), baseResult.getIterationCount(), baseResult.getTemperatureResidual(), - baseResult.getMassResidual(), baseResult.getEnergyResidual(), baseResult.getEvaluatedCases(), - baseResult.getConvergedCases(), baseResult.getMessage()); + baseResult.getComponentName(), baseResult.isTopProduct(), baseResult.getTargetPurity(), + baseResult.getProductPurity(), baseResult.getReboilerDuty(), + baseResult.getCondenserDuty(), baseResult.getTotalAbsoluteDuty(), + baseResult.getIterationCount(), baseResult.getTemperatureResidual(), + baseResult.getMassResidual(), baseResult.getEnergyResidual(), + baseResult.getEvaluatedCases(), baseResult.getConvergedCases(), baseResult.getMessage()); this.capitalCost = capitalCost; this.annualUtilityCost = annualUtilityCost; this.annualizedCapitalCost = annualizedCapitalCost; @@ -3586,32 +3651,33 @@ private ColumnOptimizationState copy() { * Find the minimum tray count and best feed tray that meet a product specification. * *- * The search evaluates total tray count and feed tray together. It returns the first total tray count that has a - * converged case meeting the requested purity, then selects the feed tray with the lowest absolute - * condenser-plus-reboiler duty for that tray count. The selected candidate is applied back to this column and the - * final solved state is left in the object. + * The search evaluates total tray count and feed tray together. It returns the first total tray + * count that has a converged case meeting the requested purity, then selects the feed tray with + * the lowest absolute condenser-plus-reboiler duty for that tray count. The selected candidate is + * applied back to this column and the final solved state is left in the object. *
* * @param productSpec the target purity (mole fraction) of the key component * @param componentName the name of the key component * @param isTopProduct true if the spec is for the top product, false for the bottom product * @param maxTrays the maximum total tray count to try including reboiler/condenser if present - * @return structured optimization result with selected tray count, feed tray, duties and residuals + * @return structured optimization result with selected tray count, feed tray, duties and + * residuals */ - public TrayOptimizationResult findOptimalTrayConfiguration(double productSpec, String componentName, - boolean isTopProduct, int maxTrays) { + public TrayOptimizationResult findOptimalTrayConfiguration(double productSpec, + String componentName, boolean isTopProduct, int maxTrays) { long optimizationStartNanos = System.nanoTime(); ColumnOptimizationState state = captureColumnOptimizationState(); List- * This method searches tray count and feed tray for all converged candidates that meet the product specification, - * then selects the candidate with the lowest annualized cost. The cost is calculated as annualized installed capital - * plus reboiler/condenser utility cost using the column mechanical design and cost-estimation correlations. Default - * assumptions are 15%/year capital charge factor, 8000 operating hours/year, 25 USD/tonne steam, and 0.03 USD/m3 - * cooling water. + * This method searches tray count and feed tray for all converged candidates that meet the + * product specification, then selects the candidate with the lowest annualized cost. The cost is + * calculated as annualized installed capital plus reboiler/condenser utility cost using the + * column mechanical design and cost-estimation correlations. Default assumptions are 15%/year + * capital charge factor, 8000 operating hours/year, 25 USD/tonne steam, and 0.03 USD/m3 cooling + * water. *
* * @param productSpec the target purity (mole fraction) of the key component @@ -3694,10 +3769,10 @@ public int findOptimalNumberOfTrays(double productSpec, String componentName, bo * @param maxTrays the maximum total tray count to try including reboiler/condenser if present * @return economic optimization result with process, mechanical design, and cost metrics */ - public EconomicTrayOptimizationResult findEconomicOptimalTrayConfiguration(double productSpec, String componentName, - boolean isTopProduct, int maxTrays) { - return findEconomicOptimalTrayConfiguration(productSpec, componentName, isTopProduct, maxTrays, 0.15, 8000.0, 25.0, - 0.03, getCurrentMechanicalDesignTrayEfficiency()); + public EconomicTrayOptimizationResult findEconomicOptimalTrayConfiguration(double productSpec, + String componentName, boolean isTopProduct, int maxTrays) { + return findEconomicOptimalTrayConfiguration(productSpec, componentName, isTopProduct, maxTrays, + 0.15, 8000.0, 25.0, 0.03, getCurrentMechanicalDesignTrayEfficiency()); } /** @@ -3714,20 +3789,22 @@ public EconomicTrayOptimizationResult findEconomicOptimalTrayConfiguration(doubl * @param trayEfficiency overall tray efficiency used for actual tray count and column height * @return economic optimization result with process, mechanical design, and cost metrics */ - public EconomicTrayOptimizationResult findEconomicOptimalTrayConfiguration(double productSpec, String componentName, - boolean isTopProduct, int maxTrays, double capitalChargeFactor, double operatingHoursPerYear, - double steamCostPerTonne, double coolingWaterCostPerM3, double trayEfficiency) { - return findEconomicOptimalTrayConfiguration(productSpec, componentName, isTopProduct, maxTrays, null, null, - capitalChargeFactor, operatingHoursPerYear, steamCostPerTonne, coolingWaterCostPerM3, trayEfficiency); + public EconomicTrayOptimizationResult findEconomicOptimalTrayConfiguration(double productSpec, + String componentName, boolean isTopProduct, int maxTrays, double capitalChargeFactor, + double operatingHoursPerYear, double steamCostPerTonne, double coolingWaterCostPerM3, + double trayEfficiency) { + return findEconomicOptimalTrayConfiguration(productSpec, componentName, isTopProduct, maxTrays, + null, null, capitalChargeFactor, operatingHoursPerYear, steamCostPerTonne, + coolingWaterCostPerM3, trayEfficiency); } /** * Find the annualized-cost optimum for tray count, feed tray, and optional ratio candidates. * *- * If reflux or reboiler ratio candidate arrays are supplied, each positive finite ratio is tried for every - * tray-count/feed-tray case. If an array is {@code null} or empty, the current column specification is preserved for - * that end of the column. + * If reflux or reboiler ratio candidate arrays are supplied, each positive finite ratio is tried + * for every tray-count/feed-tray case. If an array is {@code null} or empty, the current column + * specification is preserved for that end of the column. *
* * @param productSpec the target purity (mole fraction) of the key component @@ -3743,24 +3820,25 @@ public EconomicTrayOptimizationResult findEconomicOptimalTrayConfiguration(doubl * @param trayEfficiency overall tray efficiency used for actual tray count and column height * @return economic optimization result with process, mechanical design, and cost metrics */ - public EconomicTrayOptimizationResult findEconomicOptimalTrayConfiguration(double productSpec, String componentName, - boolean isTopProduct, int maxTrays, double[] condenserRefluxRatios, double[] reboilerRatios, - double capitalChargeFactor, double operatingHoursPerYear, double steamCostPerTonne, double coolingWaterCostPerM3, - double trayEfficiency) { + public EconomicTrayOptimizationResult findEconomicOptimalTrayConfiguration(double productSpec, + String componentName, boolean isTopProduct, int maxTrays, double[] condenserRefluxRatios, + double[] reboilerRatios, double capitalChargeFactor, double operatingHoursPerYear, + double steamCostPerTonne, double coolingWaterCostPerM3, double trayEfficiency) { long optimizationStartNanos = System.nanoTime(); ColumnOptimizationState state = captureColumnOptimizationState(); List- * The method runs {@link ShortcutDistillationColumn}, converts its stage and feed-tray estimates into this column's - * bottom-up tray indexing, rebuilds the tray stack, adds the feed at the shortcut-estimated feed tray, applies - * condenser reflux/duty and reboiler duty estimates, and stores light-key/heavy-key recovery specifications for later - * rigorous solving. + * The method runs {@link ShortcutDistillationColumn}, converts its stage and feed-tray estimates + * into this column's bottom-up tray indexing, rebuilds the tray stack, adds the feed at the + * shortcut-estimated feed tray, applies condenser reflux/duty and reboiler duty estimates, and + * stores light-key/heavy-key recovery specifications for later rigorous solving. *
* * @param feedStream feed stream used for the shortcut calculation and rigorous column @@ -3846,15 +3934,16 @@ public EconomicTrayOptimizationResult findEconomicOptimalTrayConfiguration(doubl * @param refluxRatioMultiplier actual reflux divided by minimum reflux, normally greater than 1 * @return shortcut initialization result with applied rigorous-column settings */ - public ShortcutInitializationResult initializeFromShortcut(StreamInterface feedStream, String lightKey, - String heavyKey, double lightKeyRecoveryDistillate, double heavyKeyRecoveryBottoms, - double refluxRatioMultiplier) { + public ShortcutInitializationResult initializeFromShortcut(StreamInterface feedStream, + String lightKey, String heavyKey, double lightKeyRecoveryDistillate, + double heavyKeyRecoveryBottoms, double refluxRatioMultiplier) { if (feedStream == null) { lastShortcutInitializationResult = createFailedShortcutInitialization(lightKey, heavyKey, - "No feed stream was supplied for shortcut initialization."); + "No feed stream was supplied for shortcut initialization."); return lastShortcutInitializationResult; } - ShortcutDistillationColumn shortcut = new ShortcutDistillationColumn(getName() + " shortcut", feedStream); + ShortcutDistillationColumn shortcut = + new ShortcutDistillationColumn(getName() + " shortcut", feedStream); shortcut.setLightKey(lightKey); shortcut.setHeavyKey(heavyKey); shortcut.setLightKeyRecoveryDistillate(lightKeyRecoveryDistillate); @@ -3867,18 +3956,19 @@ public ShortcutInitializationResult initializeFromShortcut(StreamInterface feedS } catch (Exception exception) { logger.warn("Shortcut initialization failed for column {}", getName(), exception); lastShortcutInitializationResult = createFailedShortcutInitialization(lightKey, heavyKey, - "Shortcut calculation failed: " + exception.getMessage()); + "Shortcut calculation failed: " + exception.getMessage()); return lastShortcutInitializationResult; } if (!shortcut.isSolved()) { lastShortcutInitializationResult = createFailedShortcutInitialization(lightKey, heavyKey, - "Shortcut calculation did not solve. Check key-component order and recoveries."); + "Shortcut calculation did not solve. Check key-component order and recoveries."); return lastShortcutInitializationResult; } int totalStageCount = getShortcutTotalStageCount(shortcut); - int feedTrayNumber = convertShortcutFeedTrayFromTop(shortcut.getFeedTrayNumber(), totalStageCount); + int feedTrayNumber = + convertShortcutFeedTrayFromTop(shortcut.getFeedTrayNumber(), totalStageCount); ColumnOptimizationState state = captureColumnOptimizationState(); applyShortcutEndpointDuties(state, shortcut); rebuildColumnForOptimization(totalStageCount, state); @@ -3886,10 +3976,11 @@ public ShortcutInitializationResult initializeFromShortcut(StreamInterface feedS setTopComponentRecovery(lightKey, lightKeyRecoveryDistillate); setBottomComponentRecovery(heavyKey, heavyKeyRecoveryBottoms); - lastShortcutInitializationResult = new ShortcutInitializationResult(true, totalStageCount, feedTrayNumber, - shortcut.getFeedTrayNumber(), shortcut.getMinimumNumberOfStages(), shortcut.getMinimumRefluxRatio(), - shortcut.getActualNumberOfStages(), shortcut.getActualRefluxRatio(), shortcut.getCondenserDuty(), - shortcut.getReboilerDuty(), lightKey, heavyKey, "Shortcut estimates applied to rigorous column."); + lastShortcutInitializationResult = new ShortcutInitializationResult(true, totalStageCount, + feedTrayNumber, shortcut.getFeedTrayNumber(), shortcut.getMinimumNumberOfStages(), + shortcut.getMinimumRefluxRatio(), shortcut.getActualNumberOfStages(), + shortcut.getActualRefluxRatio(), shortcut.getCondenserDuty(), shortcut.getReboilerDuty(), + lightKey, heavyKey, "Shortcut estimates applied to rigorous column."); return lastShortcutInitializationResult; } @@ -3906,8 +3997,9 @@ public ShortcutInitializationResult getLastShortcutInitializationResult() { * Screen the current column setup before automatic solver candidate probing. * *- * This method reuses the normal setup validator and adds commercial-style active-bound warnings for specifications - * that are mathematically valid but likely to make solver continuation or outer tear-variable convergence difficult. + * This method reuses the normal setup validator and adds commercial-style active-bound warnings + * for specifications that are mathematically valid but likely to make solver continuation or + * outer tear-variable convergence difficult. *
* * @return validation result with errors and active-bound warnings for the automatic solver @@ -3928,22 +4020,24 @@ boolean tryAutomaticShortcutInitialization(StringBuilder summary) { StreamInterface feedStream = getPrimaryExternalFeedStream(); if (feedStream == null || feedStream.getThermoSystem() == null) { return recordInitializationAttempt(summary, "shortcut initialization", false, - "skipped because the column has no external feed stream"); + "skipped because the column has no external feed stream"); } String[] keys = selectAutomaticShortcutKeys(feedStream.getThermoSystem()); if (keys == null) { return recordInitializationAttempt(summary, "shortcut initialization", false, - "skipped because fewer than two non-water feed components were available"); + "skipped because fewer than two non-water feed components were available"); } ColumnSpecification originalTopSpecification = topSpecification; ColumnSpecification originalBottomSpecification = bottomSpecification; - ShortcutInitializationResult result = initializeFromShortcut(feedStream, keys[0], keys[1], 0.95, 0.95, 1.4); + ShortcutInitializationResult result = + initializeFromShortcut(feedStream, keys[0], keys[1], 0.95, 0.95, 1.4); topSpecification = originalTopSpecification; bottomSpecification = originalBottomSpecification; String message = result.getMessage() + " lightKey=" + keys[0] + " heavyKey=" + keys[1]; - return recordInitializationAttempt(summary, "shortcut initialization", result.isInitialized(), message); + return recordInitializationAttempt(summary, "shortcut initialization", result.isInitialized(), + message); } /** @@ -3956,12 +4050,12 @@ boolean tryThermodynamicProfileInitialization(StringBuilder summary) { StreamInterface feedStream = getPrimaryExternalFeedStream(); if (feedStream == null || feedStream.getThermoSystem() == null) { return recordInitializationAttempt(summary, "thermodynamic profile initialization", false, - "skipped because the column has no external feed stream"); + "skipped because the column has no external feed stream"); } double feedTemperature = feedStream.getThermoSystem().getTemperature(); if (!Double.isFinite(feedTemperature) || feedTemperature <= 0.0) { return recordInitializationAttempt(summary, "thermodynamic profile initialization", false, - "skipped because the feed temperature is not finite and positive"); + "skipped because the feed temperature is not finite and positive"); } double topTemperature = Math.max(150.0, feedTemperature - 20.0); @@ -3969,7 +4063,7 @@ boolean tryThermodynamicProfileInitialization(StringBuilder summary) { seedTrayTemperatureProfile(topTemperature, bottomTemperature); setDoInitializion(true); return recordInitializationAttempt(summary, "thermodynamic profile initialization", true, - "seeded tray temperatures from " + topTemperature + " K to " + bottomTemperature + " K"); + "seeded tray temperatures from " + topTemperature + " K to " + bottomTemperature + " K"); } /** @@ -3981,20 +4075,21 @@ boolean tryThermodynamicProfileInitialization(StringBuilder summary) { private String[] selectAutomaticShortcutKeys(SystemInterface system) { String lightKey = null; String heavyKey = null; - for (int componentIndex = 0; componentIndex < system.getNumberOfComponents(); componentIndex++) { + for (int componentIndex = 0; componentIndex < system + .getNumberOfComponents(); componentIndex++) { String componentName = system.getPhase(0).getComponent(componentIndex).getComponentName(); if ("water".equalsIgnoreCase(componentName)) { - continue; + continue; } if (lightKey == null) { - lightKey = componentName; + lightKey = componentName; } heavyKey = componentName; } if (lightKey == null || heavyKey == null || lightKey.equalsIgnoreCase(heavyKey)) { return null; } - return new String[] { lightKey, heavyKey }; + return new String[] {lightKey, heavyKey}; } /** @@ -4016,10 +4111,12 @@ private StreamInterface getPrimaryExternalFeedStream() { * @param message detailed diagnostic message * @return {@code applied} */ - private boolean recordInitializationAttempt(StringBuilder summary, String label, boolean applied, String message) { + private boolean recordInitializationAttempt(StringBuilder summary, String label, boolean applied, + String message) { String token = getInitializationReportToken(label); String displayLabel = getInitializationReportLabel(label); - String report = token + " " + displayLabel + " " + (applied ? "applied" : "skipped") + ": " + message; + String report = + token + " " + displayLabel + " " + (applied ? "applied" : "skipped") + ": " + message; setLastInitializationReport(report); recordAutoSolverEvent(report); if (summary != null) { @@ -4068,10 +4165,10 @@ private String getInitializationReportLabel(String label) { * @param message diagnostic message * @return failed initialization result */ - private ShortcutInitializationResult createFailedShortcutInitialization(String lightKey, String heavyKey, - String message) { - return new ShortcutInitializationResult(false, -1, -1, -1, Double.NaN, Double.NaN, Double.NaN, Double.NaN, - Double.NaN, Double.NaN, lightKey, heavyKey, message); + private ShortcutInitializationResult createFailedShortcutInitialization(String lightKey, + String heavyKey, String message) { + return new ShortcutInitializationResult(false, -1, -1, -1, Double.NaN, Double.NaN, Double.NaN, + Double.NaN, Double.NaN, Double.NaN, lightKey, heavyKey, message); } /** @@ -4080,20 +4177,23 @@ private ShortcutInitializationResult createFailedShortcutInitialization(String l * @param shortcut shortcut column to configure * @param feedStream feed stream providing pressure if no endpoint pressure is already set */ - private void applyShortcutPressureBasis(ShortcutDistillationColumn shortcut, StreamInterface feedStream) { - double feedPressure = feedStream.getFluid() == null ? Double.NaN : feedStream.getPressure("bara"); + private void applyShortcutPressureBasis(ShortcutDistillationColumn shortcut, + StreamInterface feedStream) { + double feedPressure = + feedStream.getFluid() == null ? Double.NaN : feedStream.getPressure("bara"); double condenserPressure = isPositiveFinite(topTrayPressure) ? topTrayPressure : feedPressure; - double reboilerPressure = isPositiveFinite(bottomTrayPressure) ? bottomTrayPressure : condenserPressure; + double reboilerPressure = + isPositiveFinite(bottomTrayPressure) ? bottomTrayPressure : condenserPressure; if (isPositiveFinite(condenserPressure)) { shortcut.setCondenserPressure(condenserPressure); if (!isPositiveFinite(topTrayPressure)) { - setTopPressure(condenserPressure); + setTopPressure(condenserPressure); } } if (isPositiveFinite(reboilerPressure)) { shortcut.setReboilerPressure(reboilerPressure); if (!isPositiveFinite(bottomTrayPressure)) { - setBottomPressure(reboilerPressure); + setBottomPressure(reboilerPressure); } } } @@ -4133,7 +4233,8 @@ private int convertShortcutFeedTrayFromTop(int feedTrayFromTop, int totalStageCo * @param state column optimization state to update before rebuilding trays * @param shortcut solved shortcut column */ - private void applyShortcutEndpointDuties(ColumnOptimizationState state, ShortcutDistillationColumn shortcut) { + private void applyShortcutEndpointDuties(ColumnOptimizationState state, + ShortcutDistillationColumn shortcut) { if (hasCondenser) { state.condenserRefluxSet = true; state.condenserRefluxRatio = Math.max(0.0, shortcut.getActualRefluxRatio()); @@ -4157,7 +4258,7 @@ private ColumnOptimizationState captureColumnOptimizationState() { state.reboilerRefluxRatio = reboiler.getRefluxRatio(); state.reboilerHasSetTemperature = reboiler.isSetOutTemperature(); if (state.reboilerHasSetTemperature) { - state.reboilerTemperature = reboiler.getOutTemperature(); + state.reboilerTemperature = reboiler.getOutTemperature(); } state.reboilerHeatInput = reboiler.heatInput; } @@ -4167,7 +4268,7 @@ private ColumnOptimizationState captureColumnOptimizationState() { state.condenserRefluxRatio = condenser.getRefluxRatio(); state.condenserHasSetTemperature = condenser.isSetOutTemperature(); if (state.condenserHasSetTemperature) { - state.condenserTemperature = condenser.getOutTemperature(); + state.condenserTemperature = condenser.getOutTemperature(); } state.condenserHeatInput = condenser.heatInput; state.totalCondenser = condenser.totalCondenser; @@ -4211,9 +4312,10 @@ private int getMinimumOptimizationTrayCount() { * @param optimizationStartNanos value from {@link System#nanoTime()} at search start * @return {@code true} when candidate-count or elapsed-time budget has been reached */ - private boolean isTrayOptimizationSearchBudgetExceeded(int evaluatedCases, long optimizationStartNanos) { - return evaluatedCases >= maxTrayOptimizationCandidates - || getTrayOptimizationElapsedSeconds(optimizationStartNanos) >= maxTrayOptimizationTimeSeconds; + private boolean isTrayOptimizationSearchBudgetExceeded(int evaluatedCases, + long optimizationStartNanos) { + return evaluatedCases >= maxTrayOptimizationCandidates || getTrayOptimizationElapsedSeconds( + optimizationStartNanos) >= maxTrayOptimizationTimeSeconds; } /** @@ -4233,22 +4335,24 @@ private double getTrayOptimizationElapsedSeconds(long optimizationStartNanos) { * @param optimizationStartNanos value from {@link System#nanoTime()} at search start * @return diagnostic message explaining the active budget limits */ - private String createTrayOptimizationBudgetMessage(int evaluatedCases, long optimizationStartNanos) { - double elapsedSeconds = Math.round(getTrayOptimizationElapsedSeconds(optimizationStartNanos) * 10.0) / 10.0; - return "Tray optimization stopped after evaluating " + evaluatedCases + " candidate cases in " + elapsedSeconds - + " s due to the configured search budget. Increase " - + "max tray optimization candidates or time for larger studies."; + private String createTrayOptimizationBudgetMessage(int evaluatedCases, + long optimizationStartNanos) { + double elapsedSeconds = + Math.round(getTrayOptimizationElapsedSeconds(optimizationStartNanos) * 10.0) / 10.0; + return "Tray optimization stopped after evaluating " + evaluatedCases + " candidate cases in " + + elapsedSeconds + " s due to the configured search budget. Increase " + + "max tray optimization candidates or time for larger studies."; } /** - * Run the current tray optimization candidate, retrying with damped substitution when the configured solver leaves - * the candidate unconverged. + * Run the current tray optimization candidate, retrying with damped substitution when the + * configured solver leaves the candidate unconverged. * *- * Tray optimization is a configuration search. A candidate should not be discarded solely because the default - * direct-substitution path stalls from a cold start when the more robust damped substitution solver can solve the - * same thermodynamic and hydraulic setup. The retry is scoped to the current candidate and restores the caller's - * configured solver type before returning. + * Tray optimization is a configuration search. A candidate should not be discarded solely because + * the default direct-substitution path stalls from a cold start when the more robust damped + * substitution solver can solve the same thermodynamic and hydraulic setup. The retry is scoped + * to the current candidate and restores the caller's configured solver type before returning. *
* * @return {@code true} if the candidate is solved after the configured solver or damped fallback @@ -4257,7 +4361,8 @@ private boolean runTrayOptimizationCandidateWithFallback() { try { run(); } catch (Exception exception) { - logger.debug("Tray optimization candidate failed with configured solver {}.", solverType, exception); + logger.debug("Tray optimization candidate failed with configured solver {}.", solverType, + exception); return false; } @@ -4272,7 +4377,8 @@ private boolean runTrayOptimizationCandidateWithFallback() { run(UUID.randomUUID()); return solved(); } catch (Exception exception) { - logger.debug("Tray optimization damped fallback failed for solver {}.", configuredSolverType, exception); + logger.debug("Tray optimization damped fallback failed for solver {}.", configuredSolverType, + exception); return false; } finally { solverType = configuredSolverType; @@ -4291,20 +4397,21 @@ private boolean runTrayOptimizationCandidateWithFallback() { * @param state captured column settings to apply during rebuild * @return candidate result, feasible only when the column converged and met the purity spec */ - private TrayOptimizationResult evaluateTrayOptimizationCandidate(int totalTrayCount, int feedTray, double productSpec, - String componentName, boolean isTopProduct, List- * The factor increases with the number of theoretical stages and independent feed streams and is bounded to avoid - * overly loose convergence criteria. + * The factor increases with the number of theoretical stages and independent feed streams and is + * bounded to avoid overly loose convergence criteria. *
* * @return scaling multiplier for recommended tolerances @@ -5269,8 +5403,8 @@ private int getTotalFeedCount() { * @param balanceCheckStride cadence for periodic balance checks * @return {@code true} if balances should be evaluated */ - private boolean shouldEvaluateBalances(int iteration, int iterationLimit, boolean polishing, double tempResidual, - double baseTempTolerance, int balanceCheckStride) { + private boolean shouldEvaluateBalances(int iteration, int iterationLimit, boolean polishing, + double tempResidual, double baseTempTolerance, int balanceCheckStride) { if (polishing || iteration <= 2 || iteration >= iterationLimit - 1) { return true; } @@ -5308,9 +5442,10 @@ private int prepareColumnForSolve() { int feedTrayNumber = entry.getKey(); List* Key improvements over basic sequential substitution: *
- * Large columns spend most of their wall time in repeated tray flashes once the K-value profile is already well - * shaped. The hybrid handoff follows the common inside-out/simultaneous-correction pattern: use cheap fixed-point - * sweeps for initialization, then solve the coupled temperature correction when additional sweeps mostly polish the - * same profile. + * Large columns spend most of their wall time in repeated tray flashes once the K-value profile + * is already well shaped. The hybrid handoff follows the common + * inside-out/simultaneous-correction pattern: use cheap fixed-point sweeps for initialization, + * then solve the coupled temperature correction when additional sweeps mostly polish the same + * profile. *
* * @param iteration current inside-out outer iteration @@ -5695,8 +5845,8 @@ void solveInsideOut(UUID id) { * @param kValueResidual current K-value residual * @return {@code true} when a Newton handoff is expected to be cheaper than more sweeps */ - private boolean shouldSwitchInsideOutToNewton(int iteration, double temperatureResidual, double temperatureTolerance, - double kValueResidual) { + private boolean shouldSwitchInsideOutToNewton(int iteration, double temperatureResidual, + double temperatureTolerance, double kValueResidual) { if (numberOfTrays < 8 || iteration < Math.max(6, numberOfTrays / 2)) { return false; } @@ -5704,7 +5854,7 @@ private boolean shouldSwitchInsideOutToNewton(int iteration, double temperatureR return false; } return !Double.isFinite(kValueResidual) || kValueResidual < 5.0e-2 - || temperatureResidual < temperatureTolerance * 100.0; + || temperatureResidual < temperatureTolerance * 100.0; } /** @@ -5715,8 +5865,8 @@ private boolean shouldSwitchInsideOutToNewton(int iteration, double temperatureR * @param kValueResidual latest K-value residual * @param surrogateResidual latest surrogate-model residual */ - private void storeInsideOutTelemetry(int outerFlashSweeps, int innerLoopIterations, double kValueResidual, - double surrogateResidual) { + private void storeInsideOutTelemetry(int outerFlashSweeps, int innerLoopIterations, + double kValueResidual, double surrogateResidual) { lastInsideOutOuterFlashSweeps = outerFlashSweeps; lastInsideOutInnerLoopIterations = innerLoopIterations; lastInsideOutKValueResidual = kValueResidual; @@ -5728,9 +5878,9 @@ private void storeInsideOutTelemetry(int outerFlashSweeps, int innerLoopIteratio * Solve the column with matrix inside-out component balances before rigorous polishing. * *- * The matrix stage solves component material-balance tridiagonal systems using cached K-values and cached - * K-temperature derivatives. It is accepted only as a warm start; the final products and convergence metrics still - * come from the rigorous inside-out solver. + * The matrix stage solves component material-balance tridiagonal systems using cached K-values + * and cached K-temperature derivatives. It is accepted only as a warm start; the final products + * and convergence metrics still come from the rigorous inside-out solver. *
* * @param id calculation identifier @@ -5760,8 +5910,8 @@ void solveMatrixInsideOut(UUID id) { boolean wasSolvedBefore = hasBeenSolvedBefore; DistillationColumnMatrixSolver matrixSolver = new DistillationColumnMatrixSolver(this); - int matrixIterationLimit = Math.max(2, - Math.min(Math.max(4, numberOfTrays), Math.max(2, maxNumberOfIterations / 4))); + int matrixIterationLimit = + Math.max(2, Math.min(Math.max(4, numberOfTrays), Math.max(2, maxNumberOfIterations / 4))); matrixSolver.setMaxIterations(matrixIterationLimit); matrixSolver.setTolerance(Math.max(getEffectiveTemperatureTolerance(), 5.0e-2)); matrixSolver.setDampingFactor(Math.max(0.2, Math.min(0.6, minInsideOutRelaxation))); @@ -5770,7 +5920,8 @@ void solveMatrixInsideOut(UUID id) { try { matrixWarmStartAccepted = matrixSolver.solve(id); } catch (RuntimeException exception) { - logger.debug("Matrix inside-out warm start failed; continuing with rigorous inside-out.", exception); + logger.debug("Matrix inside-out warm start failed; continuing with rigorous inside-out.", + exception); } int matrixIterations = matrixSolver.getLastIterationCount(); @@ -5793,15 +5944,15 @@ void solveMatrixInsideOut(UUID id) { lastIterationCount += matrixIterations; lastSolveTimeSeconds += matrixSolveTime; logger.debug("Matrix inside-out stage iterations={} residual={} accepted={}", matrixIterations, - matrixTemperatureResidual, matrixWarmStartAccepted); + matrixTemperatureResidual, matrixWarmStartAccepted); } /** * Decide whether the matrix warm-start stage should be skipped for the current column size. * *- * The matrix component-balance stage has fixed setup cost and is only expected to pay off on larger columns. Small - * benchmark columns are faster with the rigorous inside-out path directly. + * The matrix component-balance stage has fixed setup cost and is only expected to pay off on + * larger columns. Small benchmark columns are faster with the rigorous inside-out path directly. *
* * @return {@code true} when the adaptive matrix solver should use rigorous inside-out directly @@ -5814,9 +5965,9 @@ private boolean shouldBypassMatrixInsideOutWarmStart() { * Compute the maximum relative K-value change compared to the previous iteration. * *- * K-values are computed as the ratio of vapor to liquid mole fractions for each component on each tray. This provides - * a composition-based convergence metric that complements the temperature-based metric, similar to what commercial - * inside-out implementations track. + * K-values are computed as the ratio of vapor to liquid mole fractions for each component on each + * tray. This provides a composition-based convergence metric that complements the + * temperature-based metric, similar to what commercial inside-out implementations track. *
* * @param previousKvalues K-values from the previous iteration (null if first iteration) @@ -5831,20 +5982,20 @@ private double computeKvalueResidual(double[][] previousKvalues) { for (int i = 0; i < numberOfTrays; i++) { SystemInterface fluid = trays.get(i).getThermoSystem(); if (fluid.getNumberOfPhases() < 2) { - continue; + continue; } int nc = fluid.getNumberOfComponents(); for (int j = 0; j < nc; j++) { - double xj = fluid.getPhase(1).getComponent(j).getx(); - double yj = fluid.getPhase(0).getComponent(j).getx(); - if (xj > 1e-15) { - double kCurrent = yj / xj; - double kPrevious = previousKvalues[i][j]; - if (kPrevious > 1e-15) { - double relChange = Math.abs(kCurrent - kPrevious) / kPrevious; - maxRelChange = Math.max(maxRelChange, relChange); - } - } + double xj = fluid.getPhase(1).getComponent(j).getx(); + double yj = fluid.getPhase(0).getComponent(j).getx(); + if (xj > 1e-15) { + double kCurrent = yj / xj; + double kPrevious = previousKvalues[i][j]; + if (kPrevious > 1e-15) { + double relChange = Math.abs(kCurrent - kPrevious) / kPrevious; + maxRelChange = Math.max(maxRelChange, relChange); + } + } } } return maxRelChange; @@ -5862,12 +6013,12 @@ private double[][] cacheCurrentKvalues() { int nc = fluid.getNumberOfComponents(); kvalues[i] = new double[nc]; if (fluid.getNumberOfPhases() >= 2) { - for (int j = 0; j < nc; j++) { - double xj = fluid.getPhase(1).getComponent(j).getx(); - if (xj > 1e-15) { - kvalues[i][j] = fluid.getPhase(0).getComponent(j).getx() / xj; - } - } + for (int j = 0; j < nc; j++) { + double xj = fluid.getPhase(1).getComponent(j).getx(); + if (xj > 1e-15) { + kvalues[i][j] = fluid.getPhase(0).getComponent(j).getx() / xj; + } + } } } return kvalues; @@ -5883,10 +6034,10 @@ private double[][] cacheCurrentKvalues() { * ln K_i = a_i + b_i / T * * - * where T is in Kelvin. The coefficients are fitted from rigorous flash results at two temperature points (the - * current and previous outer-loop temperatures). Between outer-loop updates, compositions are estimated using this - * simplified model instead of full PH-flash calculations, reducing computational cost by a factor of approximately - * {@code innerLoopSteps}. + * where T is in Kelvin. The coefficients are fitted from rigorous flash results at two + * temperature points (the current and previous outer-loop temperatures). Between outer-loop + * updates, compositions are estimated using this simplified model instead of full PH-flash + * calculations, reducing computational cost by a factor of approximately {@code innerLoopSteps}. */ static class SimplifiedKvalueModel { /** Intercept coefficient: lnK = a + b/T. Indexed [tray][component]. */ @@ -5927,34 +6078,34 @@ static class SimplifiedKvalueModel { */ void fit(double[][] kvalues1, double[] temps1, double[][] kvalues2, double[] temps2) { for (int i = 0; i < nTrays; i++) { - double t1 = temps1[i]; - double t2 = temps2[i]; - if (t1 < 1.0 || t2 < 1.0 || Math.abs(t1 - t2) < 0.01) { - // Temperatures too close or invalid — use single-point model (b=0) - for (int j = 0; j < nComponents && j < kvalues2[i].length; j++) { - if (kvalues2[i][j] > 1e-30) { - coeffA[i][j] = Math.log(kvalues2[i][j]); - coeffB[i][j] = 0.0; - } - } - continue; - } - double invT1 = 1.0 / t1; - double invT2 = 1.0 / t2; - double dInvT = invT2 - invT1; - for (int j = 0; j < nComponents && j < kvalues1[i].length && j < kvalues2[i].length; j++) { - double k1 = kvalues1[i][j]; - double k2 = kvalues2[i][j]; - if (k1 > 1e-30 && k2 > 1e-30) { - double lnK1 = Math.log(k1); - double lnK2 = Math.log(k2); - coeffB[i][j] = (lnK2 - lnK1) / dInvT; - coeffA[i][j] = lnK1 - coeffB[i][j] * invT1; - } else if (k2 > 1e-30) { - coeffA[i][j] = Math.log(k2); - coeffB[i][j] = 0.0; - } - } + double t1 = temps1[i]; + double t2 = temps2[i]; + if (t1 < 1.0 || t2 < 1.0 || Math.abs(t1 - t2) < 0.01) { + // Temperatures too close or invalid — use single-point model (b=0) + for (int j = 0; j < nComponents && j < kvalues2[i].length; j++) { + if (kvalues2[i][j] > 1e-30) { + coeffA[i][j] = Math.log(kvalues2[i][j]); + coeffB[i][j] = 0.0; + } + } + continue; + } + double invT1 = 1.0 / t1; + double invT2 = 1.0 / t2; + double dInvT = invT2 - invT1; + for (int j = 0; j < nComponents && j < kvalues1[i].length && j < kvalues2[i].length; j++) { + double k1 = kvalues1[i][j]; + double k2 = kvalues2[i][j]; + if (k1 > 1e-30 && k2 > 1e-30) { + double lnK1 = Math.log(k1); + double lnK2 = Math.log(k2); + coeffB[i][j] = (lnK2 - lnK1) / dInvT; + coeffA[i][j] = lnK1 - coeffB[i][j] * invT1; + } else if (k2 > 1e-30) { + coeffA[i][j] = Math.log(k2); + coeffB[i][j] = 0.0; + } + } } fitted = true; } @@ -5969,7 +6120,7 @@ void fit(double[][] kvalues1, double[] temps1, double[][] kvalues2, double[] tem */ double predict(int tray, int component, double temperature) { if (temperature < 1.0) { - return 1.0; + return 1.0; } double lnK = coeffA[tray][component] + coeffB[tray][component] / temperature; // Bound to prevent extreme values @@ -5982,9 +6133,9 @@ void fit(double[][] kvalues1, double[] temps1, double[][] kvalues2, double[] tem * Perform a simplified inner-loop iteration using the K-value model instead of rigorous flash. * *- * This method updates tray compositions using the simplified K-value correlation and adjusts temperatures via a - * bubble-point calculation (sum of K*x = 1 condition). No PH-flash is called, making each inner iteration much - * cheaper than a rigorous outer iteration. + * This method updates tray compositions using the simplified K-value correlation and adjusts + * temperatures via a bubble-point calculation (sum of K*x = 1 condition). No PH-flash is called, + * making each inner iteration much cheaper than a rigorous outer iteration. *
* * @param model the fitted simplified K-value model @@ -5998,7 +6149,7 @@ private double innerLoopIteration(SimplifiedKvalueModel model, double relaxation for (int i = 0; i < numberOfTrays; i++) { SystemInterface fluid = trays.get(i).getThermoSystem(); if (fluid.getNumberOfPhases() < 2) { - continue; + continue; } double trayTemp = fluid.getTemperature(); @@ -6008,49 +6159,49 @@ private double innerLoopIteration(SimplifiedKvalueModel model, double relaxation double sumKx = 0.0; double[] kPredicted = new double[nc]; for (int j = 0; j < nc; j++) { - kPredicted[j] = model.predict(i, j, trayTemp); - double xj = fluid.getPhase(1).getComponent(j).getx(); - sumKx += kPredicted[j] * xj; + kPredicted[j] = model.predict(i, j, trayTemp); + double xj = fluid.getPhase(1).getComponent(j).getx(); + sumKx += kPredicted[j] * xj; } // Bubble-point temperature correction: if sum(K*x) != 1, adjust T // Using Newton-like step: dT = -f(T)/f'(T) where f(T) = sum(K*x) - 1 // f'(T) ≈ -sum(b_j/T^2 * K_j * x_j) (derivative of K model w.r.t. T) if (sumKx > 1e-10) { - double dfdt = 0.0; - for (int j = 0; j < nc; j++) { - double xj = fluid.getPhase(1).getComponent(j).getx(); - dfdt += -model.coeffB[i][j] / (trayTemp * trayTemp) * kPredicted[j] * xj; - } - - double correction = 0.0; - if (Math.abs(dfdt) > 1e-15) { - correction = -(sumKx - 1.0) / dfdt; - // Safeguard: limit step size - correction = Math.max(-15.0, Math.min(15.0, correction)); - } - - double newTemp = trayTemp + effectiveRelaxation * correction; - // Ensure temperature stays positive - newTemp = Math.max(50.0, newTemp); - tempResidual += Math.abs(newTemp - trayTemp); - trays.get(i).setTemperature(newTemp); - - // Update vapor compositions: y_j = K_j * x_j / sum(K*x) - // (normalized to ensure summation) - if (sumKx > 1e-10) { - for (int j = 0; j < nc; j++) { - double xj = fluid.getPhase(1).getComponent(j).getx(); - double newYj = Math.max(0.0, kPredicted[j] * xj / sumKx); - // Only update if we have vapor phase access - try { - fluid.getPhase(0).getComponent(j).setx(newYj); - } catch (Exception ex) { - // If composition update fails, skip this component - logger.debug("Inner loop: could not update y[{}] on tray {}", j, i); - } - } - } + double dfdt = 0.0; + for (int j = 0; j < nc; j++) { + double xj = fluid.getPhase(1).getComponent(j).getx(); + dfdt += -model.coeffB[i][j] / (trayTemp * trayTemp) * kPredicted[j] * xj; + } + + double correction = 0.0; + if (Math.abs(dfdt) > 1e-15) { + correction = -(sumKx - 1.0) / dfdt; + // Safeguard: limit step size + correction = Math.max(-15.0, Math.min(15.0, correction)); + } + + double newTemp = trayTemp + effectiveRelaxation * correction; + // Ensure temperature stays positive + newTemp = Math.max(50.0, newTemp); + tempResidual += Math.abs(newTemp - trayTemp); + trays.get(i).setTemperature(newTemp); + + // Update vapor compositions: y_j = K_j * x_j / sum(K*x) + // (normalized to ensure summation) + if (sumKx > 1e-10) { + for (int j = 0; j < nc; j++) { + double xj = fluid.getPhase(1).getComponent(j).getx(); + double newYj = Math.max(0.0, kPredicted[j] * xj / sumKx); + // Only update if we have vapor phase access + try { + fluid.getPhase(0).getComponent(j).setx(newYj); + } catch (Exception ex) { + // If composition update fails, skip this component + logger.debug("Inner loop: could not update y[{}] on tray {}", j, i); + } + } + } } } @@ -6105,7 +6256,7 @@ public void runBroyden(UUID id) { int baseIterationLimit = computeIterationLimit(); int iterationLimit = baseIterationLimit; int polishIterationLimit = baseIterationLimit - + Math.max(POLISH_ITERATION_MARGIN, (int) Math.ceil(0.5 * numberOfTrays)); + + Math.max(POLISH_ITERATION_MARGIN, (int) Math.ceil(0.5 * numberOfTrays)); double baseTempTolerance = getEffectiveTemperatureTolerance(); double baseMassTolerance = getEffectiveMassBalanceTolerance(); double baseEnergyTolerance = getEffectiveEnthalpyBalanceTolerance(); @@ -6121,13 +6272,13 @@ public void runBroyden(UUID id) { iter++; err = 0.0; for (int i = 0; i < numberOfTrays; i++) { - oldtemps[i] = trays.get(i).getThermoSystem().getTemperature(); + oldtemps[i] = trays.get(i).getThermoSystem().getTemperature(); } for (int i = firstFeedTrayNumber; i > 1; i--) { - int replaceStream1 = trays.get(i - 1).getNumberOfInputStreams() - 1; - trays.get(i - 1).replaceStream(replaceStream1, trays.get(i).getLiquidOutStream()); - trays.get(i - 1).run(id); + int replaceStream1 = trays.get(i - 1).getNumberOfInputStreams() - 1; + trays.get(i - 1).replaceStream(replaceStream1, trays.get(i).getLiquidOutStream()); + trays.get(i - 1).run(id); } int streamNumb = trays.get(0).getNumberOfInputStreams() - 1; @@ -6135,76 +6286,78 @@ public void runBroyden(UUID id) { trays.get(0).run(id); for (int i = 1; i <= numberOfTrays - 1; i++) { - int replaceStream = trays.get(i).getNumberOfInputStreams() - 2; - if (i == (numberOfTrays - 1)) { - replaceStream = trays.get(i).getNumberOfInputStreams() - 1; - } - trays.get(i).replaceStream(replaceStream, trays.get(i - 1).getGasOutStream()); - trays.get(i).run(id); + int replaceStream = trays.get(i).getNumberOfInputStreams() - 2; + if (i == (numberOfTrays - 1)) { + replaceStream = trays.get(i).getNumberOfInputStreams() - 1; + } + trays.get(i).replaceStream(replaceStream, trays.get(i - 1).getGasOutStream()); + trays.get(i).run(id); } for (int i = numberOfTrays - 2; i >= firstFeedTrayNumber; i--) { - int replaceStream = trays.get(i).getNumberOfInputStreams() - 1; - trays.get(i).replaceStream(replaceStream, trays.get(i + 1).getLiquidOutStream()); - trays.get(i).run(id); + int replaceStream = trays.get(i).getNumberOfInputStreams() - 1; + trays.get(i).replaceStream(replaceStream, trays.get(i + 1).getLiquidOutStream()); + trays.get(i).run(id); } for (int i = 0; i < numberOfTrays; i++) { - delta[i] = trays.get(i).getThermoSystem().getTemperature() - oldtemps[i]; - double newTemp = oldtemps[i] + delta[i] + 0.3 * (delta[i] - oldDelta[i]); - trays.get(i).setTemperature(newTemp); - oldDelta[i] = delta[i]; - err += Math.abs(newTemp - oldtemps[i]); + delta[i] = trays.get(i).getThermoSystem().getTemperature() - oldtemps[i]; + double newTemp = oldtemps[i] + delta[i] + 0.3 * (delta[i] - oldDelta[i]); + trays.get(i).setTemperature(newTemp); + oldDelta[i] = delta[i]; + err += Math.abs(newTemp - oldtemps[i]); } - boolean evaluateBalances = shouldEvaluateBalances(iter, iterationLimit, polishing, err, baseTempTolerance, - balanceCheckStride); + boolean evaluateBalances = shouldEvaluateBalances(iter, iterationLimit, polishing, err, + baseTempTolerance, balanceCheckStride); if (evaluateBalances || !massEnergyEvaluated) { - massErr = getMassBalanceError(); - energyErr = getEnergyBalanceError(); - massEnergyEvaluated = true; + massErr = getMassBalanceError(); + energyErr = getEnergyBalanceError(); + massEnergyEvaluated = true; } - logger - .debug("error iteration = " + iter + " err = " + err + " massErr= " + massErr + " energyErr= " + energyErr); + logger.debug("error iteration = " + iter + " err = " + err + " massErr= " + massErr + + " energyErr= " + energyErr); boolean improved = err < monotonicBaseline; monotonicBaseline = err; if (!improved) { - break; + break; } boolean energyWithinBase = !enforceEnergyBalanceTolerance || energyErr <= baseEnergyTolerance; - boolean withinBaseTolerance = err <= baseTempTolerance && massErr <= baseMassTolerance && energyWithinBase; + boolean withinBaseTolerance = + err <= baseTempTolerance && massErr <= baseMassTolerance && energyWithinBase; if (withinBaseTolerance) { - boolean energyPolishingAvailable = enforceEnergyBalanceTolerance && polishEnergyTolerance < baseEnergyTolerance; - boolean polishingAvailable = polishMassTolerance < baseMassTolerance || energyPolishingAvailable - || polishTempTolerance < baseTempTolerance; + boolean energyPolishingAvailable = + enforceEnergyBalanceTolerance && polishEnergyTolerance < baseEnergyTolerance; + boolean polishingAvailable = polishMassTolerance < baseMassTolerance + || energyPolishingAvailable || polishTempTolerance < baseTempTolerance; - if (!polishing && polishingAvailable - && (massErr > polishMassTolerance || (energyPolishingAvailable && energyErr > polishEnergyTolerance))) { - polishing = true; - iterationLimit = Math.max(iterationLimit, polishIterationLimit); - monotonicBaseline = Double.POSITIVE_INFINITY; - continue; - } + if (!polishing && polishingAvailable && (massErr > polishMassTolerance + || (energyPolishingAvailable && energyErr > polishEnergyTolerance))) { + polishing = true; + iterationLimit = Math.max(iterationLimit, polishIterationLimit); + monotonicBaseline = Double.POSITIVE_INFINITY; + continue; + } - double tempTarget = polishing ? polishTempTolerance : baseTempTolerance; - double massTarget = polishing ? polishMassTolerance : baseMassTolerance; - double energyTarget = polishing ? polishEnergyTolerance : baseEnergyTolerance; - boolean energyWithinTarget = !enforceEnergyBalanceTolerance || energyErr <= energyTarget; + double tempTarget = polishing ? polishTempTolerance : baseTempTolerance; + double massTarget = polishing ? polishMassTolerance : baseMassTolerance; + double energyTarget = polishing ? polishEnergyTolerance : baseEnergyTolerance; + boolean energyWithinTarget = !enforceEnergyBalanceTolerance || energyErr <= energyTarget; - if (err <= tempTarget && massErr <= massTarget && energyWithinTarget) { - break; - } + if (err <= tempTarget && massErr <= massTarget && energyWithinTarget) { + break; + } } } double totalFeedFlowBroyden = 0.0; for (List- * Wegstein's method uses two consecutive fixed-point iterates to extrapolate a better estimate. For temperatures on - * each tray the acceleration factor q is computed from the slope of the fixed-point map: q = s / (s - 1) where s = - * (x_{k} - x_{k-1}) / (g(x_{k}) - g(x_{k-1})). The factor is bounded to [-5, 0] to prevent divergence. + * Wegstein's method uses two consecutive fixed-point iterates to extrapolate a better estimate. + * For temperatures on each tray the acceleration factor q is computed from the slope of the + * fixed-point map: q = s / (s - 1) where s = (x_{k} - x_{k-1}) / (g(x_{k}) - g(x_{k-1})). The + * factor is bounded to [-5, 0] to prevent divergence. *
* * @param id calculation identifier @@ -6271,7 +6425,7 @@ void solveWegstein(UUID id) { int overflowIncrement = Math.max(3, (int) Math.ceil(0.5 * numberOfTrays)); int overflowBand = Math.max(overflowIncrement, numberOfTrays); int maxIterationLimit = Math.max(iterationLimit, maxNumberOfIterations) - + overflowBand * ITERATION_OVERFLOW_MULTIPLIER; + + overflowBand * ITERATION_OVERFLOW_MULTIPLIER; double baseTempTolerance = getEffectiveTemperatureTolerance(); double baseMassTolerance = getEffectiveMassBalanceTolerance(); double baseEnergyTolerance = getEffectiveEnthalpyBalanceTolerance(); @@ -6285,15 +6439,15 @@ void solveWegstein(UUID id) { double[] xk = new double[numberOfTrays]; for (int i = 0; i < numberOfTrays; i++) { - xk[i] = trays.get(i).getThermoSystem().getTemperature(); + xk[i] = trays.get(i).getThermoSystem().getTemperature(); } // Standard tray sweep (same as direct substitution) for (int i = firstFeedTrayNumber; i > 1; i--) { - int replaceStream = trays.get(i - 1).getNumberOfInputStreams() - 1; - trays.get(i - 1).replaceStream(replaceStream, trays.get(i).getLiquidOutStream()); - trays.get(i - 1).run(id); - applyMurphreeCorrection(i - 1); + int replaceStream = trays.get(i - 1).getNumberOfInputStreams() - 1; + trays.get(i - 1).replaceStream(replaceStream, trays.get(i).getLiquidOutStream()); + trays.get(i - 1).run(id); + applyMurphreeCorrection(i - 1); } int streamNumb = trays.get(0).getNumberOfInputStreams() - 1; @@ -6302,86 +6456,87 @@ void solveWegstein(UUID id) { applyMurphreeCorrection(0); for (int i = 1; i <= numberOfTrays - 1; i++) { - int replaceStream = trays.get(i).getNumberOfInputStreams() - 2; - if (i == (numberOfTrays - 1)) { - replaceStream = trays.get(i).getNumberOfInputStreams() - 1; - } - trays.get(i).replaceStream(replaceStream, trays.get(i - 1).getGasOutStream()); - trays.get(i).run(id); - applyMurphreeCorrection(i); + int replaceStream = trays.get(i).getNumberOfInputStreams() - 2; + if (i == (numberOfTrays - 1)) { + replaceStream = trays.get(i).getNumberOfInputStreams() - 1; + } + trays.get(i).replaceStream(replaceStream, trays.get(i - 1).getGasOutStream()); + trays.get(i).run(id); + applyMurphreeCorrection(i); } for (int i = numberOfTrays - 2; i >= firstFeedTrayNumber; i--) { - int replaceStream = trays.get(i).getNumberOfInputStreams() - 1; - trays.get(i).replaceStream(replaceStream, trays.get(i + 1).getLiquidOutStream()); - trays.get(i).run(id); - applyMurphreeCorrection(i); + int replaceStream = trays.get(i).getNumberOfInputStreams() - 1; + trays.get(i).replaceStream(replaceStream, trays.get(i + 1).getLiquidOutStream()); + trays.get(i).run(id); + applyMurphreeCorrection(i); } // Compute g(x_k) = direct substitution output double[] gxk = new double[numberOfTrays]; for (int i = 0; i < numberOfTrays; i++) { - gxk[i] = trays.get(i).getThermoSystem().getTemperature(); + gxk[i] = trays.get(i).getThermoSystem().getTemperature(); } // Apply Wegstein acceleration after warm-up period double temperatureResidual = 0.0; for (int i = 0; i < numberOfTrays; i++) { - double newTemp; - if (wegsteinReady && iter > warmUpIterations) { - double denominator = (xk[i] - prevInput[i]); - if (Math.abs(denominator) > 1.0e-10) { - double s = (gxk[i] - prevOutput[i]) / denominator; - double q = s / (s - 1.0); - // Bound q conservatively: [-2, 0] to avoid oscillation - q = Math.max(-2.0, Math.min(0.0, q)); - double candidate = (1.0 - q) * gxk[i] + q * xk[i]; - // Safeguard: limit step size to avoid overshooting - double maxStep = 30.0; - if (Math.abs(candidate - xk[i]) > maxStep) { - candidate = xk[i] + Math.signum(candidate - xk[i]) * maxStep; - } - newTemp = candidate; - } else { - newTemp = gxk[i]; - } - } else { - newTemp = gxk[i]; // Direct substitution during warm-up - } - - // Store for next iteration - prevOutput[i] = gxk[i]; - prevInput[i] = xk[i]; - - trays.get(i).setTemperature(newTemp); - temperatureResidual += Math.abs(newTemp - xk[i]); + double newTemp; + if (wegsteinReady && iter > warmUpIterations) { + double denominator = (xk[i] - prevInput[i]); + if (Math.abs(denominator) > 1.0e-10) { + double s = (gxk[i] - prevOutput[i]) / denominator; + double q = s / (s - 1.0); + // Bound q conservatively: [-2, 0] to avoid oscillation + q = Math.max(-2.0, Math.min(0.0, q)); + double candidate = (1.0 - q) * gxk[i] + q * xk[i]; + // Safeguard: limit step size to avoid overshooting + double maxStep = 30.0; + if (Math.abs(candidate - xk[i]) > maxStep) { + candidate = xk[i] + Math.signum(candidate - xk[i]) * maxStep; + } + newTemp = candidate; + } else { + newTemp = gxk[i]; + } + } else { + newTemp = gxk[i]; // Direct substitution during warm-up + } + + // Store for next iteration + prevOutput[i] = gxk[i]; + prevInput[i] = xk[i]; + + trays.get(i).setTemperature(newTemp); + temperatureResidual += Math.abs(newTemp - xk[i]); } wegsteinReady = true; temperatureResidual /= Math.max(1, numberOfTrays); err = temperatureResidual; - boolean evaluateBalances = shouldEvaluateBalances(iter, iterationLimit, false, err, baseTempTolerance, - balanceCheckStride); + boolean evaluateBalances = shouldEvaluateBalances(iter, iterationLimit, false, err, + baseTempTolerance, balanceCheckStride); if (evaluateBalances || !massEnergyEvaluated) { - massErr = getMassBalanceError(); - energyErr = getEnergyBalanceError(); - massEnergyEvaluated = true; + massErr = getMassBalanceError(); + energyErr = getEnergyBalanceError(); + massEnergyEvaluated = true; } if (convergenceHistory != null) { - recordConvergence(new double[] { err, massErr, energyErr }); + recordConvergence(new double[] {err, massErr, energyErr}); } - logger.debug("Wegstein iteration {} tempErr={} massErr={} energyErr={}", iter, err, massErr, energyErr); + logger.debug("Wegstein iteration {} tempErr={} massErr={} energyErr={}", iter, err, massErr, + energyErr); boolean energyWithinBase = !enforceEnergyBalanceTolerance || energyErr <= baseEnergyTolerance; if (err <= baseTempTolerance && massErr <= baseMassTolerance && energyWithinBase) { - break; + break; } if (iter >= iterationLimit && err > baseTempTolerance && iterationLimit < maxIterationLimit) { - iterationLimit = Math.min(maxIterationLimit, iterationLimit + overflowIncrement); - continue; + iterationLimit = Math.min(maxIterationLimit, iterationLimit + overflowIncrement); + continue; } } @@ -6390,9 +6545,9 @@ void solveWegstein(UUID id) { energyErr = getEnergyBalanceError(); if (!Double.isFinite(err) || !Double.isFinite(energyErr) || err > baseTempTolerance - || massErr > baseMassTolerance) { - logger.warn("Wegstein did not converge cleanly for column {}. Falling back to direct " + "substitution.", - getName()); + || massErr > baseMassTolerance) { + logger.warn("Wegstein did not converge cleanly for column {}. Falling back to direct " + + "substitution.", getName()); solveDirectFallbackFromFreshInitialization(id); return; } @@ -6406,7 +6561,8 @@ void solveWegstein(UUID id) { * @param id calculation identifier * @param firstFeedTrayNumber index of the lowest feed tray */ - private void synchronizeTrayStreamsAfterAcceleratedTemperatureUpdate(UUID id, int firstFeedTrayNumber) { + private void synchronizeTrayStreamsAfterAcceleratedTemperatureUpdate(UUID id, + int firstFeedTrayNumber) { StreamInterface[] previousGasStreams = new StreamInterface[numberOfTrays]; StreamInterface[] previousLiquidStreams = new StreamInterface[numberOfTrays]; for (int trayIndex = 0; trayIndex < numberOfTrays; trayIndex++) { @@ -6430,8 +6586,8 @@ private void solveDampedFallbackFromFreshInitialization(UUID id) { } /** - * Rerun direct substitution from a fresh tray initialization after a guarded accelerator is slower or less stable - * than the base fixed-point method. + * Rerun direct substitution from a fresh tray initialization after a guarded accelerator is + * slower or less stable than the base fixed-point method. * * @param id calculation identifier */ @@ -6450,7 +6606,8 @@ private void solveDirectFallbackFromFreshInitialization(UUID id) { * @param exception exception that caused the accelerator to be rejected */ void solveDampedFallbackAfterAcceleratorFailure(UUID id, RuntimeException exception) { - logger.warn("Accelerated solver failed for column {}. Falling back to damped substitution.", getName(), exception); + logger.warn("Accelerated solver failed for column {}. Falling back to damped substitution.", + getName(), exception); solveDampedFallbackFromFreshInitialization(id); } @@ -6461,8 +6618,8 @@ void solveDampedFallbackAfterAcceleratorFailure(UUID id, RuntimeException except * @param reason reason the accelerator result was rejected */ void solveDampedFallbackAfterRejectedAccelerator(UUID id, String reason) { - logger.warn("Accelerated solver result rejected for column {}: {}. Falling back to damped " + "substitution.", - getName(), reason); + logger.warn("Accelerated solver result rejected for column {}: {}. Falling back to damped " + + "substitution.", getName(), reason); solveDampedFallbackFromFreshInitialization(id); } @@ -6497,10 +6654,11 @@ private boolean useGuardedNewtonFallback() { * Solve the column using a sum-rates tearing method. * *- * The sum-rates method adjusts tray liquid flow rates based on the ratio of computed to assumed total flow leaving - * each tray. This is effective for absorber and stripper columns where the temperature profile is relatively flat. - * The method alternates between: (1) bubble-point temperature calculations on each tray, and (2) flow rate - * corrections using the sum-rates formula of Burningham and Otto (1967). + * The sum-rates method adjusts tray liquid flow rates based on the ratio of computed to assumed + * total flow leaving each tray. This is effective for absorber and stripper columns where the + * temperature profile is relatively flat. The method alternates between: (1) bubble-point + * temperature calculations on each tray, and (2) flow rate corrections using the sum-rates + * formula of Burningham and Otto (1967). *
* * @param id calculation identifier @@ -6514,9 +6672,11 @@ void solveSumRates(UUID id) { if (useGuardedSumRatesFallback()) { markSolverTypeUsed(SolverType.DAMPED_SUBSTITUTION); solveDampedSubstitution(id); - if (lastSolveStatus == SolveStatus.RIGOROUS_CONVERGED || lastSolveStatus == SolveStatus.RECONCILED_PRODUCTS) { - setLastSolveStatus(lastSolveStatus, - "Sum-rates is guarded to damped substitution for columns with condenser/reboiler " + "energy equipment"); + if (lastSolveStatus == SolveStatus.RIGOROUS_CONVERGED + || lastSolveStatus == SolveStatus.RECONCILED_PRODUCTS) { + setLastSolveStatus(lastSolveStatus, + "Sum-rates is guarded to damped substitution for columns with condenser/reboiler " + + "energy equipment"); } return; } @@ -6556,15 +6716,15 @@ void solveSumRates(UUID id) { iter++; for (int i = 0; i < numberOfTrays; i++) { - oldtemps[i] = trays.get(i).getThermoSystem().getTemperature(); + oldtemps[i] = trays.get(i).getThermoSystem().getTemperature(); } // Standard tray-by-tray sweep for (int i = firstFeedTrayNumber; i > 1; i--) { - int replaceStream = trays.get(i - 1).getNumberOfInputStreams() - 1; - trays.get(i - 1).replaceStream(replaceStream, trays.get(i).getLiquidOutStream()); - trays.get(i - 1).run(id); - applyMurphreeCorrection(i - 1); + int replaceStream = trays.get(i - 1).getNumberOfInputStreams() - 1; + trays.get(i - 1).replaceStream(replaceStream, trays.get(i).getLiquidOutStream()); + trays.get(i - 1).run(id); + applyMurphreeCorrection(i - 1); } int streamNumb = trays.get(0).getNumberOfInputStreams() - 1; @@ -6573,20 +6733,20 @@ void solveSumRates(UUID id) { applyMurphreeCorrection(0); for (int i = 1; i <= numberOfTrays - 1; i++) { - int replaceStream = trays.get(i).getNumberOfInputStreams() - 2; - if (i == (numberOfTrays - 1)) { - replaceStream = trays.get(i).getNumberOfInputStreams() - 1; - } - trays.get(i).replaceStream(replaceStream, trays.get(i - 1).getGasOutStream()); - trays.get(i).run(id); - applyMurphreeCorrection(i); + int replaceStream = trays.get(i).getNumberOfInputStreams() - 2; + if (i == (numberOfTrays - 1)) { + replaceStream = trays.get(i).getNumberOfInputStreams() - 1; + } + trays.get(i).replaceStream(replaceStream, trays.get(i - 1).getGasOutStream()); + trays.get(i).run(id); + applyMurphreeCorrection(i); } for (int i = numberOfTrays - 2; i >= firstFeedTrayNumber; i--) { - int replaceStream = trays.get(i).getNumberOfInputStreams() - 1; - trays.get(i).replaceStream(replaceStream, trays.get(i + 1).getLiquidOutStream()); - trays.get(i).run(id); - applyMurphreeCorrection(i); + int replaceStream = trays.get(i).getNumberOfInputStreams() - 1; + trays.get(i).replaceStream(replaceStream, trays.get(i + 1).getLiquidOutStream()); + trays.get(i).run(id); + applyMurphreeCorrection(i); } // Sum-rates flow correction: adjust tray temperatures with flow-weighted @@ -6594,17 +6754,17 @@ void solveSumRates(UUID id) { double totalFlowRatio = 0.0; int countTrays = 0; for (int i = 0; i < numberOfTrays; i++) { - double vaporOut = trays.get(i).getGasOutStream().getFlowRate("kg/hr"); - double liquidOut = trays.get(i).getLiquidOutStream().getFlowRate("kg/hr"); - double totalOut = vaporOut + liquidOut; - double totalIn = 0.0; - for (int j = 0; j < trays.get(i).getNumberOfInputStreams(); j++) { - totalIn += trays.get(i).getStream(j).getFluid().getFlowRate("kg/hr"); - } - if (totalIn > 1e-12) { - totalFlowRatio += totalOut / totalIn; - countTrays++; - } + double vaporOut = trays.get(i).getGasOutStream().getFlowRate("kg/hr"); + double liquidOut = trays.get(i).getLiquidOutStream().getFlowRate("kg/hr"); + double totalOut = vaporOut + liquidOut; + double totalIn = 0.0; + for (int j = 0; j < trays.get(i).getNumberOfInputStreams(); j++) { + totalIn += trays.get(i).getStream(j).getFluid().getFlowRate("kg/hr"); + } + if (totalIn > 1e-12) { + totalFlowRatio += totalOut / totalIn; + countTrays++; + } } double avgFlowRatio = countTrays > 0 ? totalFlowRatio / countTrays : 1.0; double flowCorrection = Math.max(0.5, Math.min(1.5, 1.0 / avgFlowRatio)); @@ -6613,31 +6773,32 @@ void solveSumRates(UUID id) { double effectiveRelaxation = relaxation * flowCorrection; effectiveRelaxation = Math.max(minTemperatureRelaxation, Math.min(1.0, effectiveRelaxation)); for (int i = 0; i < numberOfTrays; i++) { - double updated = trays.get(i).getThermoSystem().getTemperature(); - double newTemp = oldtemps[i] + effectiveRelaxation * (updated - oldtemps[i]); - trays.get(i).setTemperature(newTemp); - temperatureResidual += Math.abs(newTemp - oldtemps[i]); + double updated = trays.get(i).getThermoSystem().getTemperature(); + double newTemp = oldtemps[i] + effectiveRelaxation * (updated - oldtemps[i]); + trays.get(i).setTemperature(newTemp); + temperatureResidual += Math.abs(newTemp - oldtemps[i]); } temperatureResidual /= Math.max(1, numberOfTrays); err = temperatureResidual; - boolean evaluateBalances = shouldEvaluateBalances(iter, iterationLimit, false, err, baseTempTolerance, - balanceCheckStride); + boolean evaluateBalances = shouldEvaluateBalances(iter, iterationLimit, false, err, + baseTempTolerance, balanceCheckStride); if (evaluateBalances || !massEnergyEvaluated) { - massErr = getMassBalanceError(); - energyErr = getEnergyBalanceError(); - massEnergyEvaluated = true; + massErr = getMassBalanceError(); + energyErr = getEnergyBalanceError(); + massEnergyEvaluated = true; } if (convergenceHistory != null) { - recordConvergence(new double[] { err, massErr, energyErr }); + recordConvergence(new double[] {err, massErr, energyErr}); } - logger.debug("sum-rates iteration {} tempErr={} massErr={} energyErr={}", iter, err, massErr, energyErr); + logger.debug("sum-rates iteration {} tempErr={} massErr={} energyErr={}", iter, err, massErr, + energyErr); boolean energyWithinBase = !enforceEnergyBalanceTolerance || energyErr <= baseEnergyTolerance; if (err <= baseTempTolerance && massErr <= baseMassTolerance && energyWithinBase) { - break; + break; } } @@ -6648,20 +6809,21 @@ void solveSumRates(UUID id) { * Solve the column using a Newton-Raphson simultaneous temperature correction method. * *- * This is inspired by the Naphtali-Sandholm (1971) approach of solving MESH equations simultaneously, adapted to - * NeqSim's tray-by-tray flash infrastructure. The method treats the N tray temperatures as the independent variables. - * A residual vector is formed by running full tray sweeps and measuring the temperature discrepancy each tray - * exhibits after equilibrium. The Jacobian is computed by finite-difference perturbation of each tray temperature. + * This is inspired by the Naphtali-Sandholm (1971) approach of solving MESH equations + * simultaneously, adapted to NeqSim's tray-by-tray flash infrastructure. The method treats the N + * tray temperatures as the independent variables. A residual vector is formed by running full + * tray sweeps and measuring the temperature discrepancy each tray exhibits after equilibrium. The + * Jacobian is computed by finite-difference perturbation of each tray temperature. *
* ** Key features: *
- * A value of one preserves the legacy direct outer-loop solve. Values above one ramp purity, recovery, and - * product-flow targets from the current product value to the final target over the requested number of stages. + * A value of one preserves the legacy direct outer-loop solve. Values above one ramp purity, + * recovery, and product-flow targets from the current product value to the final target over the + * requested number of stages. *
* * @param steps number of homotopy stages, must be positive @@ -7870,8 +8006,9 @@ public double getLastSolveTimeSeconds() { * Build a human-readable convergence diagnostic report for the latest column solve. * *- * The report is intended for notebooks, agents, and troubleshooting scripts that need to know which convergence gate - * failed and which common modelling choices should be checked first. It does not change the column state. + * The report is intended for notebooks, agents, and troubleshooting scripts that need to know + * which convergence gate failed and which common modelling choices should be checked first. It + * does not change the column state. *
* * @return multi-line diagnostic report with residuals, feed-tray placement, and recommendations @@ -7888,72 +8025,89 @@ public String getConvergenceDiagnostics() { if (lastSolveStatusReason != null && !lastSolveStatusReason.trim().isEmpty()) { diagnostics.append(" Solve status reason: ").append(lastSolveStatusReason).append("\n"); } - if (lastFullFractionatorFastPathReason != null && !lastFullFractionatorFastPathReason.trim().isEmpty()) { - diagnostics.append(" Opt-in full-fractionator fast path: ").append(lastFullFractionatorFastPathReason) - .append("\n"); + if (lastFullFractionatorFastPathReason != null + && !lastFullFractionatorFastPathReason.trim().isEmpty()) { + diagnostics.append(" Opt-in full-fractionator fast path: ") + .append(lastFullFractionatorFastPathReason).append("\n"); } - diagnostics.append(" Trays: ").append(numberOfTrays).append(" total, ").append(getEffectiveStageCount()) - .append(" equilibrium stages").append("\n"); + diagnostics.append(" Trays: ").append(numberOfTrays).append(" total, ") + .append(getEffectiveStageCount()).append(" equilibrium stages").append("\n"); diagnostics.append(" Iterations: ").append(lastIterationCount).append("\n"); diagnostics.append(" Solve time: ").append(lastSolveTimeSeconds).append(" s\n"); if (lastAutoSolverSummary != null && !lastAutoSolverSummary.trim().isEmpty()) { diagnostics.append(" Automatic solver candidates:\n"); diagnostics.append(lastAutoSolverSummary); if (!lastAutoSolverSummary.endsWith("\n")) { - diagnostics.append("\n"); + diagnostics.append("\n"); } } if (specificationHomotopySteps > 1 || lastSpecificationHomotopyStepCount > 0) { - diagnostics.append(" Specification homotopy: ").append(lastSpecificationHomotopyStepCount).append("/") - .append(specificationHomotopySteps).append(" stages\n"); + diagnostics.append(" Specification homotopy: ").append(lastSpecificationHomotopyStepCount) + .append("/").append(specificationHomotopySteps).append(" stages\n"); } if (lastInsideOutOuterFlashSweeps > 0 || lastInsideOutInnerLoopIterations > 0) { diagnostics.append(" Inside-out model:\n"); - diagnostics.append(" outer flash sweeps: ").append(lastInsideOutOuterFlashSweeps).append("\n"); - diagnostics.append(" inner loop iterations: ").append(lastInsideOutInnerLoopIterations).append("\n"); + diagnostics.append(" outer flash sweeps: ").append(lastInsideOutOuterFlashSweeps) + .append("\n"); + diagnostics.append(" inner loop iterations: ").append(lastInsideOutInnerLoopIterations) + .append("\n"); diagnostics.append(" k-value residual: ").append(lastInsideOutKValueResidual).append("\n"); - diagnostics.append(" surrogate residual: ").append(lastInsideOutSurrogateResidual).append("\n"); - diagnostics.append(" surrogate resets: ").append(lastInsideOutSurrogateResetCount).append("\n"); + diagnostics.append(" surrogate residual: ").append(lastInsideOutSurrogateResidual) + .append("\n"); + diagnostics.append(" surrogate resets: ").append(lastInsideOutSurrogateResetCount) + .append("\n"); } if (solverType == SolverType.MATRIX_INSIDE_OUT || lastMatrixInsideOutWarmStartUsed - || lastMatrixInsideOutWarmStartBypassed) { + || lastMatrixInsideOutWarmStartBypassed) { diagnostics.append(" Matrix inside-out:\n"); - diagnostics.append(" warm start used: ").append(lastMatrixInsideOutWarmStartUsed).append("\n"); - diagnostics.append(" warm start bypassed: ").append(lastMatrixInsideOutWarmStartBypassed).append("\n"); - diagnostics.append(" matrix iterations: ").append(lastMatrixInsideOutIterationCount).append("\n"); - diagnostics.append(" matrix temperature residual: ").append(lastMatrixInsideOutTemperatureResidual) - .append(" K\n"); - diagnostics.append(" matrix time: ").append(lastMatrixInsideOutSolveTimeSeconds).append(" s\n"); + diagnostics.append(" warm start used: ").append(lastMatrixInsideOutWarmStartUsed) + .append("\n"); + diagnostics.append(" warm start bypassed: ").append(lastMatrixInsideOutWarmStartBypassed) + .append("\n"); + diagnostics.append(" matrix iterations: ").append(lastMatrixInsideOutIterationCount) + .append("\n"); + diagnostics.append(" matrix temperature residual: ") + .append(lastMatrixInsideOutTemperatureResidual).append(" K\n"); + diagnostics.append(" matrix time: ").append(lastMatrixInsideOutSolveTimeSeconds) + .append(" s\n"); } if (lastNaphtaliAnalyticJacobianColumns > 0 || lastNaphtaliFiniteDifferenceJacobianColumns > 0 - || lastNaphtaliThermoEvaluationCount > 0) { + || lastNaphtaliThermoEvaluationCount > 0) { diagnostics.append(" Naphtali-Sandholm Jacobian:\n"); - diagnostics.append(" semi-analytic columns: ").append(lastNaphtaliAnalyticJacobianColumns).append("\n"); - diagnostics.append(" finite-difference columns: ").append(lastNaphtaliFiniteDifferenceJacobianColumns) - .append("\n"); - diagnostics.append(" thermodynamic evaluations: ").append(lastNaphtaliThermoEvaluationCount).append("\n"); - diagnostics.append(" thermodynamic cache hits: ").append(lastNaphtaliThermoCacheHitCount).append("\n"); - diagnostics.append(" jacobian build time: ").append(lastNaphtaliJacobianBuildTimeSeconds).append(" s\n"); - diagnostics.append(" block linear solves: ").append(lastNaphtaliBlockLinearSolveCount).append("\n"); - diagnostics.append(" dense linear solves: ").append(lastNaphtaliDenseLinearSolveCount).append("\n"); - diagnostics.append(" linear solve time: ").append(lastNaphtaliLinearSolveTimeSeconds).append(" s\n"); + diagnostics.append(" semi-analytic columns: ").append(lastNaphtaliAnalyticJacobianColumns) + .append("\n"); + diagnostics.append(" finite-difference columns: ") + .append(lastNaphtaliFiniteDifferenceJacobianColumns).append("\n"); + diagnostics.append(" thermodynamic evaluations: ") + .append(lastNaphtaliThermoEvaluationCount).append("\n"); + diagnostics.append(" thermodynamic cache hits: ").append(lastNaphtaliThermoCacheHitCount) + .append("\n"); + diagnostics.append(" jacobian build time: ").append(lastNaphtaliJacobianBuildTimeSeconds) + .append(" s\n"); + diagnostics.append(" block linear solves: ").append(lastNaphtaliBlockLinearSolveCount) + .append("\n"); + diagnostics.append(" dense linear solves: ").append(lastNaphtaliDenseLinearSolveCount) + .append("\n"); + diagnostics.append(" linear solve time: ").append(lastNaphtaliLinearSolveTimeSeconds) + .append(" s\n"); } diagnostics.append(" Residuals:\n"); diagnostics.append(" temperature: ").append(lastTemperatureResidual).append(" K (tolerance ") - .append(getEffectiveTemperatureTolerance()).append(")\n"); + .append(getEffectiveTemperatureTolerance()).append(")\n"); diagnostics.append(" mass: ").append(lastMassResidual).append(" (tolerance ") - .append(getEffectiveMassBalanceTolerance()).append(")\n"); + .append(getEffectiveMassBalanceTolerance()).append(")\n"); diagnostics.append(" energy: ").append(lastEnergyResidual).append(" (tolerance ") - .append(getEffectiveEnthalpyBalanceTolerance()).append(", enforced=").append(enforceEnergyBalanceTolerance) - .append(")\n"); - diagnostics.append(" mesh infinity norm: ").append(getLastMeshResidualNorm()).append(" (tolerance ") - .append(meshResidualTolerance).append(", enforced=").append(isEffectiveMeshResidualToleranceEnforced()) - .append(")\n"); - diagnostics.append(" material: ").append(getLastMeshMaterialResidualNorm()).append(", equilibrium: ") - .append(getLastMeshEquilibriumResidualNorm()).append(", summation: ").append(getLastMeshSummationResidualNorm()) - .append(", energy: ").append(getLastMeshEnergyResidualNorm()).append(", product draw: ") - .append(getLastMeshProductDrawResidualNorm()).append(", specification: ") - .append(getLastMeshSpecificationResidualNorm()).append("\n"); + .append(getEffectiveEnthalpyBalanceTolerance()).append(", enforced=") + .append(enforceEnergyBalanceTolerance).append(")\n"); + diagnostics.append(" mesh infinity norm: ").append(getLastMeshResidualNorm()) + .append(" (tolerance ").append(meshResidualTolerance).append(", enforced=") + .append(isEffectiveMeshResidualToleranceEnforced()).append(")\n"); + diagnostics.append(" material: ").append(getLastMeshMaterialResidualNorm()) + .append(", equilibrium: ").append(getLastMeshEquilibriumResidualNorm()) + .append(", summation: ").append(getLastMeshSummationResidualNorm()).append(", energy: ") + .append(getLastMeshEnergyResidualNorm()).append(", product draw: ") + .append(getLastMeshProductDrawResidualNorm()).append(", specification: ") + .append(getLastMeshSpecificationResidualNorm()).append("\n"); diagnostics.append(" Feed trays:\n"); if (feedStreams.isEmpty()) { @@ -7962,17 +8116,17 @@ public String getConvergenceDiagnostics() { List- * The Fs factor (gas load factor) is defined as {@code Fs = Vs * sqrt(rho_gas)} where {@code Vs} is the superficial - * gas velocity (m/s) and {@code rho_gas} is the gas density (kg/m3). It is proportional to the aerodynamic lift - * exerted by the gas on the liquid and is the primary hydraulic capacity indicator for the column. + * The Fs factor (gas load factor) is defined as {@code Fs = Vs * sqrt(rho_gas)} where {@code Vs} + * is the superficial gas velocity (m/s) and {@code rho_gas} is the gas density (kg/m3). It is + * proportional to the aerodynamic lift exerted by the gas on the liquid and is the primary + * hydraulic capacity indicator for the column. *
* - * @return the Fs factor in m/s*sqrt(kg/m3), or 0 if streams are not initialized or the internal diameter is not set + * @return the Fs factor in m/s*sqrt(kg/m3), or 0 if streams are not initialized or the internal + * diameter is not set */ public double getFsFactor() { if (getGasOutStream() == null || getGasOutStream().getThermoSystem() == null) { @@ -8251,12 +8415,12 @@ public double getFsFactor() { return 0.0; } return getGasOutStream().getThermoSystem().getFlowRate("m3/sec") / intArea - * Math.sqrt(getGasOutStream().getThermoSystem().getDensity("kg/m3")); + * Math.sqrt(getGasOutStream().getThermoSystem().getDensity("kg/m3")); } /** - * Gets the maximum allowable Fs factor (gas load factor) used as the design basis for the Fs-factor capacity - * constraint. + * Gets the maximum allowable Fs factor (gas load factor) used as the design basis for the + * Fs-factor capacity constraint. * * @return maximum allowable Fs factor in m/s*sqrt(kg/m3) */ @@ -8265,8 +8429,8 @@ public double getMaxAllowableFsFactor() { } /** - * Sets the maximum allowable Fs factor (gas load factor) used as the design basis for the Fs-factor capacity - * constraint. + * Sets the maximum allowable Fs factor (gas load factor) used as the design basis for the + * Fs-factor capacity constraint. * ** Re-initializes the capacity constraints so the new design value takes effect immediately. @@ -8306,8 +8470,8 @@ public boolean isFsFactorWithinDesignLimit() { } /** - * Calculates the minimum vessel internal diameter required to keep the Fs factor at or below the maximum allowable - * value for the current gas flow rate. + * Calculates the minimum vessel internal diameter required to keep the Fs factor at or below the + * maximum allowable value for the current gas flow rate. * *
* From {@code Fs = Vs * sqrt(rho_gas)} and {@code Vs = Q / A}, the minimum diameter is @@ -8333,19 +8497,21 @@ public double getMinimumDiameterForFsLimit() { * Sets up the default capacity constraints for the distillation column. * *
- * Registers an Fs-factor (gas load factor) constraint that uses the live {@link #getFsFactor()} value against the - * {@link #getMaxAllowableFsFactor()} design basis. This makes the column participate in process-wide bottleneck - * analysis, capacity utilization summaries, and optimization constraint checking in the same way as other - * capacity-constrained equipment. + * Registers an Fs-factor (gas load factor) constraint that uses the live {@link #getFsFactor()} + * value against the {@link #getMaxAllowableFsFactor()} design basis. This makes the column + * participate in process-wide bottleneck analysis, capacity utilization summaries, and + * optimization constraint checking in the same way as other capacity-constrained equipment. *
*/ @Override protected void initializeDefaultConstraints() { - neqsim.process.equipment.capacity.CapacityConstraint fsConstraint = new neqsim.process.equipment.capacity.CapacityConstraint( - "fsFactor", "m/s*sqrt(kg/m3)", neqsim.process.equipment.capacity.CapacityConstraint.ConstraintType.SOFT); + neqsim.process.equipment.capacity.CapacityConstraint fsConstraint = + new neqsim.process.equipment.capacity.CapacityConstraint("fsFactor", "m/s*sqrt(kg/m3)", + neqsim.process.equipment.capacity.CapacityConstraint.ConstraintType.SOFT); fsConstraint.setDesignValue(maxAllowableFsFactor); fsConstraint.setMaxValue(maxAllowableFsFactor); - fsConstraint.setSeverity(neqsim.process.equipment.capacity.CapacityConstraint.ConstraintSeverity.SOFT); + fsConstraint + .setSeverity(neqsim.process.equipment.capacity.CapacityConstraint.ConstraintSeverity.SOFT); fsConstraint.setDescription("Column Fs factor (gas load factor) vs maximum allowable"); fsConstraint.setDataSource("equipment"); fsConstraint.setValueSupplier(this::getFsFactor); @@ -8353,10 +8519,12 @@ protected void initializeDefaultConstraints() { } /** - * Rebuilds the capacity constraints so updated design values (e.g. max allowable Fs factor) take effect. + * Rebuilds the capacity constraints so updated design values (e.g. max allowable Fs factor) take + * effect. */ private void reinitializeCapacityConstraints() { - neqsim.process.equipment.capacity.CapacityConstraint existing = getCapacityConstraints().get("fsFactor"); + neqsim.process.equipment.capacity.CapacityConstraint existing = + getCapacityConstraints().get("fsFactor"); if (existing != null) { existing.setDesignValue(maxAllowableFsFactor); existing.setMaxValue(maxAllowableFsFactor); @@ -8369,8 +8537,8 @@ private void reinitializeCapacityConstraints() { * Create and run a column internals designer for this column. * *- * Evaluates hydraulics on every tray (flooding, weeping, entrainment, downcomer backup, pressure drop, efficiency) - * and sizes the column diameter from the controlling tray. + * Evaluates hydraulics on every tray (flooding, weeping, entrainment, downcomer backup, pressure + * drop, efficiency) and sizes the column diameter from the controlling tray. *
* * @param internalsType tray type ("sieve", "valve", "bubble-cap") or "packed" @@ -8396,8 +8564,8 @@ public ColumnInternalsDesigner calcColumnInternals() { * Set a gas or liquid side-draw fraction on a tray. * *- * Side draws are implemented on the tray outlet itself, so all column solver paths use the residual gas/liquid - * traffic for inter-tray flow and expose the withdrawn stream separately. + * Side draws are implemented on the tray outlet itself, so all column solver paths use the + * residual gas/liquid traffic for inter-tray flow and expose the withdrawn stream separately. *
* * @param trayNumber bottom-up tray index @@ -8463,10 +8631,10 @@ public List- * The solver adjusts the side-draw fraction on the requested tray until the side-product stream flow matches the - * target. This turns side draws into formal product specifications while preserving the existing tray split - * implementation. + * The solver adjusts the side-draw fraction on the requested tray until the side-product stream + * flow matches the target. This turns side draws into formal product specifications while + * preserving the existing tray split implementation. *
* * @param trayNumber bottom-up tray index @@ -8488,10 +8656,11 @@ public List- * The draw is treated as an internal liquid withdrawal, not as a side-product stream. The return stream is updated - * between column solves and added to the configured return tray as an internal recycle, so external mass-balance - * reporting continues to use only true feeds and products. + * The draw is treated as an internal liquid withdrawal, not as a side-product stream. The return + * stream is updated between column solves and added to the configured return tray as an internal + * recycle, so external mass-balance reporting continues to use only true feeds and products. *
* * @param name pumparound name @@ -8658,7 +8827,8 @@ public boolean isDynamicColumnModelExperimental() { * @param drawFraction fraction of tray liquid traffic withdrawn * @param temperatureDrop temperature drop from draw to return in Kelvin * @return configured pumparound definition - * @throws IllegalArgumentException if tray numbers, draw fraction, or temperature drop are invalid + * @throws IllegalArgumentException if tray numbers, draw fraction, or temperature drop are + * invalid */ public ColumnPumparound addLiquidPumparound(String name, int drawTrayNumber, int returnTrayNumber, double drawFraction, double temperatureDrop) { @@ -8674,8 +8844,8 @@ public ColumnPumparound addLiquidPumparound(String name, int drawTrayNumber, int throw new IllegalArgumentException("Only one liquid pumparound draw is supported per tray"); } - ColumnPumparound pumparound = new ColumnPumparound(name, drawTrayNumber, returnTrayNumber, drawFraction, - temperatureDrop); + ColumnPumparound pumparound = + new ColumnPumparound(name, drawTrayNumber, returnTrayNumber, drawFraction, temperatureDrop); pumparounds.add(pumparound); getTray(drawTrayNumber).setLiquidPumparoundDrawFraction(drawFraction); setDoInitializion(true); @@ -8775,9 +8945,9 @@ public List- * Feeds registered through {@link #addFeedStream(StreamInterface, int)} are always included. The method also includes - * named streams added directly to the tray to preserve legacy workflows that use - * {@code getTray(index).addStream(stream)} for side feeds or stripping gas. + * Feeds registered through {@link #addFeedStream(StreamInterface, int)} are always included. The + * method also includes named streams added directly to the tray to preserve legacy workflows that + * use {@code getTray(index).addStream(stream)} for side feeds or stripping gas. *
* * @param trayIndex tray index to inspect @@ -8792,7 +8962,7 @@ List- * Iterative process solving (for example a recycle loop, or the solver's own candidate-copy accept path) can leave - * cloned copies of a registered feed on its feed tray. Such clones share the registered feed name but have a - * different object identity, so they must never be mistaken for genuine legacy direct side feeds. + * Iterative process solving (for example a recycle loop, or the solver's own candidate-copy + * accept path) can leave cloned copies of a registered feed on its feed tray. Such clones share + * the registered feed name but have a different object identity, so they must never be mistaken + * for genuine legacy direct side feeds. *
* * @return set of registered feed stream names (non-null, non-empty names only) @@ -8857,16 +9028,16 @@ private Set- * A cloned registered feed shares the registered feed name but has a different identity. Keeping such clones in - * {@link #directExternalFeedStreams} would inflate {@link #getExternalFeedStreams(int)} on every solve and make the - * tray feed inventory grow without bound across repeated runs. + * A cloned registered feed shares the registered feed name but has a different identity. Keeping + * such clones in {@link #directExternalFeedStreams} would inflate + * {@link #getExternalFeedStreams(int)} on every solve and make the tray feed inventory grow + * without bound across repeated runs. *
* * @param trayIndex tray whose captured direct feeds should be pruned @@ -8892,8 +9064,9 @@ private void pruneClonedDirectExternalFeeds(int trayIndex, Set
* y_i^out = y_i^in + E_MV * (y_i^eq - y_i^in)
*
*
- * where {@code E_MV} is the Murphree efficiency, {@code y_i^eq} is the equilibrium composition from the flash, and
- * {@code y_i^in} is the inlet vapor composition. When efficiency is 1.0, the tray is ideal and no correction is
- * applied. The correction is skipped for reboilers and condensers (first and last trays).
+ * where {@code E_MV} is the Murphree efficiency, {@code y_i^eq} is the equilibrium composition
+ * from the flash, and {@code y_i^in} is the inlet vapor composition. When efficiency is 1.0, the
+ * tray is ideal and no correction is applied. The correction is skipped for reboilers and
+ * condensers (first and last trays).
*
* @param trayIndex index of the tray in the {@code trays} list
*/
@@ -9635,7 +9818,7 @@ private void applyMurphreeCorrection(int trayIndex) {
}
if (sumY > 1e-15) {
for (int j = 0; j < nc; j++) {
- yActual[j] /= sumY;
+ yActual[j] /= sumY;
}
}
@@ -9668,7 +9851,8 @@ private void applyMurphreeCorrection(int trayIndex) {
* @param relaxation relaxation factor applied to the update
* @return relaxed stream instance to be used in the next tear
*/
- private StreamInterface applyRelaxation(StreamInterface previous, StreamInterface current, double relaxation) {
+ private StreamInterface applyRelaxation(StreamInterface previous, StreamInterface current,
+ double relaxation) {
return applyRelaxationInternal(previous, current, relaxation, false);
}
@@ -9680,7 +9864,8 @@ private StreamInterface applyRelaxation(StreamInterface previous, StreamInterfac
* @param relaxation relaxation factor applied to the update
* @return relaxed stream instance to be used in the next tear
*/
- private StreamInterface applyRelaxationFast(StreamInterface previous, StreamInterface current, double relaxation) {
+ private StreamInterface applyRelaxationFast(StreamInterface previous, StreamInterface current,
+ double relaxation) {
return applyRelaxationInternal(previous, current, relaxation, true);
}
@@ -9693,36 +9878,38 @@ private StreamInterface applyRelaxationFast(StreamInterface previous, StreamInte
* @param skipUnchangedReflash whether an unchanged clone can reuse the current stream flash state
* @return relaxed stream instance to be used in the next tear
*/
- private StreamInterface applyRelaxationInternal(StreamInterface previous, StreamInterface current, double relaxation,
- boolean skipUnchangedReflash) {
+ private StreamInterface applyRelaxationInternal(StreamInterface previous, StreamInterface current,
+ double relaxation, boolean skipUnchangedReflash) {
double maximumInternalFlow = getMaximumRelaxedInternalFlowKgPerHour();
// Fast path: no damping needed; clone the already-flashed tray outlet.
if (previous == null || relaxation >= 1.0) {
StreamInterface relaxed = current.clone();
- boolean requiresReflash = internalTrafficCapActive || !Double.isFinite(relaxed.getFlowRate("kg/hr"));
+ boolean requiresReflash =
+ internalTrafficCapActive || !Double.isFinite(relaxed.getFlowRate("kg/hr"));
if (requiresReflash) {
- capStreamFlow(relaxed, maximumInternalFlow);
+ capStreamFlow(relaxed, maximumInternalFlow);
}
if (requiresReflash || !skipUnchangedReflash) {
- relaxed.run();
+ relaxed.run();
}
return relaxed;
}
StreamInterface relaxed = current.clone();
double step = Math.max(0.0, Math.min(1.0, relaxation));
- double previousFlow = getRelaxedInternalFlow(previous.getFlowRate("kg/hr"), maximumInternalFlow);
+ double previousFlow =
+ getRelaxedInternalFlow(previous.getFlowRate("kg/hr"), maximumInternalFlow);
double currentFlow = getRelaxedInternalFlow(current.getFlowRate("kg/hr"), maximumInternalFlow);
double mixedFlow = previousFlow + step * (currentFlow - previousFlow);
mixedFlow = getRelaxedInternalFlow(mixedFlow, maximumInternalFlow);
relaxed.setFlowRate(mixedFlow, "kg/hr");
double mixedTemperature = previous.getTemperature("K")
- + step * (current.getTemperature("K") - previous.getTemperature("K"));
+ + step * (current.getTemperature("K") - previous.getTemperature("K"));
relaxed.setTemperature(mixedTemperature, "K");
double mixedPressure = previous.getPressure("bara")
- + step * (current.getPressure("bara") - previous.getPressure("bara"));
+ + step * (current.getPressure("bara") - previous.getPressure("bara"));
relaxed.setPressure(mixedPressure, "bara");
double[] zPrev = previous.getThermoSystem().getMolarComposition();
@@ -9743,16 +9930,16 @@ private StreamInterface applyRelaxationInternal(StreamInterface previous, Stream
double molesCurr_i = zCurr[i] * totalMolesCurr;
double mixedMoles_i = molesPrev_i + step * (molesCurr_i - molesPrev_i);
if (Double.isFinite(mixedMoles_i) && mixedMoles_i > 0.0) {
- zMixed[i] = mixedMoles_i;
- totalMolesMixed += mixedMoles_i;
+ zMixed[i] = mixedMoles_i;
+ totalMolesMixed += mixedMoles_i;
} else {
- zMixed[i] = 0.0;
+ zMixed[i] = 0.0;
}
}
if (totalMolesMixed > 1e-12 && relaxed.getThermoSystem().getTotalNumberOfMoles() > 1e-100) {
for (int i = 0; i < zMixed.length; i++) {
- zMixed[i] /= totalMolesMixed;
+ zMixed[i] /= totalMolesMixed;
}
relaxed.getThermoSystem().setMolarComposition(zMixed);
}
@@ -9772,17 +9959,18 @@ private StreamInterface applyRelaxationInternal(StreamInterface previous, Stream
* @param currentComposition current molar composition vector
* @return {@code true} when all streams expose the same component count and composition length
*/
- private boolean canRelaxMolarComposition(StreamInterface previous, StreamInterface current, StreamInterface relaxed,
- double[] previousComposition, double[] currentComposition) {
+ private boolean canRelaxMolarComposition(StreamInterface previous, StreamInterface current,
+ StreamInterface relaxed, double[] previousComposition, double[] currentComposition) {
if (previous == null || current == null || relaxed == null || previousComposition == null
- || currentComposition == null) {
+ || currentComposition == null) {
return false;
}
int previousComponents = previous.getThermoSystem().getNumberOfComponents();
int currentComponents = current.getThermoSystem().getNumberOfComponents();
int relaxedComponents = relaxed.getThermoSystem().getNumberOfComponents();
return previousComponents == currentComponents && currentComponents == relaxedComponents
- && previousComposition.length == previousComponents && currentComposition.length == currentComponents;
+ && previousComposition.length == previousComponents
+ && currentComposition.length == currentComponents;
}
/**
@@ -9805,7 +9993,8 @@ private double getRelaxedInternalFlow(double flow, double maximumInternalFlow) {
* @return maximum allowed internal tear-stream flow in kg/hr
*/
private double getMaximumRelaxedInternalFlowKgPerHour() {
- return Math.max(1.0e3, getTotalExternalFeedFlowKgPerHour() * MAX_RELAXED_INTERNAL_TRAFFIC_TO_FEED_RATIO);
+ return Math.max(1.0e3,
+ getTotalExternalFeedFlowKgPerHour() * MAX_RELAXED_INTERNAL_TRAFFIC_TO_FEED_RATIO);
}
/**
@@ -9847,8 +10036,8 @@ private void capStreamFlow(StreamInterface stream, double maximumFlow) {
* @param energyResidual final relative energy residual
* @param startTime nano time when the solve started
*/
- private void finalizeSolve(UUID id, int iterations, double temperatureResidual, double massResidual,
- double energyResidual, long startTime) {
+ private void finalizeSolve(UUID id, int iterations, double temperatureResidual,
+ double massResidual, double energyResidual, long startTime) {
err = temperatureResidual;
lastIterationCount = iterations;
lastTemperatureResidual = temperatureResidual;
@@ -9857,7 +10046,8 @@ private void finalizeSolve(UUID id, int iterations, double temperatureResidual,
lastSolveTimeSeconds = (System.nanoTime() - startTime) / 1.0e9;
lastUsedFeedFlashFallback = false;
- gasOutStream.setThermoSystem(trays.get(numberOfTrays - 1).getGasOutStream().getThermoSystem().clone());
+ gasOutStream
+ .setThermoSystem(trays.get(numberOfTrays - 1).getGasOutStream().getThermoSystem().clone());
gasOutStream.setCalculationIdentifier(id);
liquidOutStream.setThermoSystem(trays.get(0).getLiquidOutStream().getThermoSystem().clone());
liquidOutStream.setCalculationIdentifier(id);
@@ -9868,12 +10058,13 @@ private void finalizeSolve(UUID id, int iterations, double temperatureResidual,
if (!internalTrafficSatisfied()) {
capInternalTrayTraffic();
lastInternalTrafficGuardReached = true;
- lastInternalTrafficRatio = Math.min(getInternalTrafficRatio(), MAX_RELAXED_INTERNAL_TRAFFIC_TO_FEED_RATIO);
+ lastInternalTrafficRatio =
+ Math.min(getInternalTrafficRatio(), MAX_RELAXED_INTERNAL_TRAFFIC_TO_FEED_RATIO);
}
boolean fallbackProductsApplied = false;
if ((!internalTrafficSatisfied() || lastMassResidual > getEffectiveMassBalanceTolerance()
- || getExternalMassBalanceError() > getEffectiveMassBalanceTolerance() || bottomProductPhaseInvalid())
- && updateProductsFromOverallFeedFlash(id)) {
+ || getExternalMassBalanceError() > getEffectiveMassBalanceTolerance()
+ || bottomProductPhaseInvalid()) && updateProductsFromOverallFeedFlash(id)) {
fallbackProductsApplied = true;
}
synchronizeColumnEndProductStreams(id);
@@ -9882,19 +10073,19 @@ && updateProductsFromOverallFeedFlash(id)) {
lastMassResidual = Math.max(lastMassResidual, getExternalMassBalanceError());
if (lastInternalTrafficGuardReached) {
lastMassResidual = Math.max(lastMassResidual,
- lastInternalTrafficRatio / MAX_SOLVED_INTERNAL_TRAFFIC_TO_FEED_RATIO);
+ lastInternalTrafficRatio / MAX_SOLVED_INTERNAL_TRAFFIC_TO_FEED_RATIO);
}
boolean anyFeedMultiPhase = false;
for (List- * Product reconciliation updates {@link #gasOutStream} and {@link #liquidOutStream}. Legacy callers may also read the - * condenser product or reboiler liquid stream directly, so those equipment-level product streams must be kept on the - * same balanced basis. + * Product reconciliation updates {@link #gasOutStream} and {@link #liquidOutStream}. Legacy + * callers may also read the condenser product or reboiler liquid stream directly, so those + * equipment-level product streams must be kept on the same balanced basis. *
* * @param id calculation identifier to assign to synchronized product streams @@ -9972,11 +10163,12 @@ private void synchronizeTerminalProductDrawStreams(UUID id) { private void updateLastSolveStatus(boolean productReconciled, boolean fallbackProductsApplied) { if (fallbackProductsApplied) { setLastSolveStatus(SolveStatus.FALLBACK_PRODUCTS, - "Public products were generated from guarded fallback flash products"); + "Public products were generated from guarded fallback flash products"); return; } if (lastInternalTrafficGuardReached) { - setLastSolveStatus(SolveStatus.FAILED, "Internal tray traffic exceeded the rigorous solved-state guard"); + setLastSolveStatus(SolveStatus.FAILED, + "Internal tray traffic exceeded the rigorous solved-state guard"); return; } if (!residualConvergenceSatisfied()) { @@ -9985,12 +10177,13 @@ private void updateLastSolveStatus(boolean productReconciled, boolean fallbackPr } if (productReconciled) { if (!isEffectiveMeshResidualToleranceEnforced()) { - setLastSolveStatus(SolveStatus.RECONCILED_PRODUCTS, - "Public products were materially reconciled after the tray solve"); - return; + setLastSolveStatus(SolveStatus.RECONCILED_PRODUCTS, + "Public products were materially reconciled after the tray solve"); + return; } } - setLastSolveStatus(SolveStatus.RIGOROUS_CONVERGED, "Tray solution satisfies active rigorous convergence gates"); + setLastSolveStatus(SolveStatus.RIGOROUS_CONVERGED, + "Tray solution satisfies active rigorous convergence gates"); } /** @@ -10024,7 +10217,8 @@ private boolean isLiquidLikeProduct(StreamInterface productStream) { return false; } SystemInterface system = productStream.getThermoSystem(); - return system.hasPhaseType("oil") || system.hasPhaseType("liquid") || system.hasPhaseType("aqueous"); + return system.hasPhaseType("oil") || system.hasPhaseType("liquid") + || system.hasPhaseType("aqueous"); } /** Cap cached internal tray outlet streams to the emergency traffic limit. */ @@ -10062,12 +10256,13 @@ private boolean updateProductsFromExternalComponentBalance(UUID id) { // tray systems makes the data flow explicit and defends against any pre-call mutation of the // public stream's thermo system that may collapse a two-phase tray system into a single // phase. - SystemInterface topTraySystem = trays.get(numberOfTrays - 1).getGasOutStream().getThermoSystem(); + SystemInterface topTraySystem = + trays.get(numberOfTrays - 1).getGasOutStream().getThermoSystem(); SystemInterface bottomTraySystem = trays.get(0).getLiquidOutStream().getThermoSystem(); double[] topProductComponentMoles = getPhaseFilteredComponentMoles(topTraySystem, true); double[] bottomProductComponentMoles = getPhaseFilteredComponentMoles(bottomTraySystem, false); if (feedComponentMoles.length != topProductComponentMoles.length - || feedComponentMoles.length != bottomProductComponentMoles.length) { + || feedComponentMoles.length != bottomProductComponentMoles.length) { return false; } @@ -10076,7 +10271,7 @@ private boolean updateProductsFromExternalComponentBalance(UUID id) { for (int componentIndex = 0; componentIndex < feedComponentMoles.length; componentIndex++) { feedTotalMoles += Math.max(0.0, feedComponentMoles[componentIndex]); currentProductTotalMoles += Math.max(0.0, topProductComponentMoles[componentIndex]) - + Math.max(0.0, bottomProductComponentMoles[componentIndex]); + + Math.max(0.0, bottomProductComponentMoles[componentIndex]); } if (feedTotalMoles <= 1.0e-20 || currentProductTotalMoles <= 1.0e-20) { return false; @@ -10091,11 +10286,11 @@ private boolean updateProductsFromExternalComponentBalance(UUID id) { double currentBottomMoles = Math.max(0.0, bottomProductComponentMoles[componentIndex]); double currentComponentMoles = currentTopMoles + currentBottomMoles; if (currentComponentMoles > 1.0e-20) { - double terminalProductMoles = Math.max(0.0, - feedComponentMoles[componentIndex] - sideDrawComponentMoles[componentIndex]); - double componentScale = terminalProductMoles / currentComponentMoles; - balancedTopProductComponentMoles[componentIndex] = currentTopMoles * componentScale; - balancedBottomProductComponentMoles[componentIndex] = currentBottomMoles * componentScale; + double terminalProductMoles = Math.max(0.0, + feedComponentMoles[componentIndex] - sideDrawComponentMoles[componentIndex]); + double componentScale = terminalProductMoles / currentComponentMoles; + balancedTopProductComponentMoles[componentIndex] = currentTopMoles * componentScale; + balancedBottomProductComponentMoles[componentIndex] = currentBottomMoles * componentScale; } topTotalMoles += balancedTopProductComponentMoles[componentIndex]; bottomTotalMoles += balancedBottomProductComponentMoles[componentIndex]; @@ -10105,8 +10300,10 @@ private boolean updateProductsFromExternalComponentBalance(UUID id) { return false; } - boolean materialChange = componentMolesMateriallyDiffer(topProductComponentMoles, balancedTopProductComponentMoles) - || componentMolesMateriallyDiffer(bottomProductComponentMoles, balancedBottomProductComponentMoles); + boolean materialChange = + componentMolesMateriallyDiffer(topProductComponentMoles, balancedTopProductComponentMoles) + || componentMolesMateriallyDiffer(bottomProductComponentMoles, + balancedBottomProductComponentMoles); updateProductStreamFromComponentMoles(gasOutStream, balancedTopProductComponentMoles, id); updateProductStreamFromComponentMoles(liquidOutStream, balancedBottomProductComponentMoles, id); @@ -10118,20 +10315,21 @@ private boolean updateProductsFromExternalComponentBalance(UUID id) { if (hasReboiler && !isLiquidLikeProduct(liquidOutStream)) { double terminalProductTotalMoles = 0.0; for (int componentIndex = 0; componentIndex < feedComponentMoles.length; componentIndex++) { - terminalProductTotalMoles += Math.max(0.0, - feedComponentMoles[componentIndex] - sideDrawComponentMoles[componentIndex]); + terminalProductTotalMoles += Math.max(0.0, + feedComponentMoles[componentIndex] - sideDrawComponentMoles[componentIndex]); } if (terminalProductTotalMoles > 1.0e-20 && currentProductTotalMoles > 1.0e-20) { - double overallScale = terminalProductTotalMoles / currentProductTotalMoles; - for (int componentIndex = 0; componentIndex < feedComponentMoles.length; componentIndex++) { - balancedTopProductComponentMoles[componentIndex] = Math.max(0.0, topProductComponentMoles[componentIndex]) - * overallScale; - balancedBottomProductComponentMoles[componentIndex] = Math.max(0.0, - bottomProductComponentMoles[componentIndex]) * overallScale; - } - updateProductStreamFromComponentMoles(gasOutStream, balancedTopProductComponentMoles, id); - updateProductStreamFromComponentMoles(liquidOutStream, balancedBottomProductComponentMoles, id); - materialChange = true; + double overallScale = terminalProductTotalMoles / currentProductTotalMoles; + for (int componentIndex = 0; componentIndex < feedComponentMoles.length; componentIndex++) { + balancedTopProductComponentMoles[componentIndex] = + Math.max(0.0, topProductComponentMoles[componentIndex]) * overallScale; + balancedBottomProductComponentMoles[componentIndex] = + Math.max(0.0, bottomProductComponentMoles[componentIndex]) * overallScale; + } + updateProductStreamFromComponentMoles(gasOutStream, balancedTopProductComponentMoles, id); + updateProductStreamFromComponentMoles(liquidOutStream, balancedBottomProductComponentMoles, + id); + materialChange = true; } } @@ -10142,7 +10340,8 @@ private boolean updateProductsFromExternalComponentBalance(UUID id) { // reboiler T/P is producing a spurious vapor product. This avoids the overall-feed-flash // fallback for Inside-Out, Matrix-IO, and Newton solvers on small heavy-rich columns. if (hasReboiler && !isLiquidLikeProduct(liquidOutStream)) { - updateProductStreamWithForcedPhase(liquidOutStream, balancedBottomProductComponentMoles, "liquid", id); + updateProductStreamWithForcedPhase(liquidOutStream, balancedBottomProductComponentMoles, + "liquid", id); materialChange = true; } return materialChange; @@ -10177,30 +10376,32 @@ private boolean componentMolesMateriallyDiffer(double[] before, double[] after) * Captures the raw terminal tray draw streams used by product-draw residual diagnostics. * *- * Product reconciliation and guarded fallback updates can change the public column products after the tray solver has - * produced terminal draws. MESH diagnostics must compare public products to these raw terminal draws rather than to - * synchronized clones of the public products. + * Product reconciliation and guarded fallback updates can change the public column products after + * the tray solver has produced terminal draws. MESH diagnostics must compare public products to + * these raw terminal draws rather than to synchronized clones of the public products. *
* * @param id calculation identifier to assign to the captured draw streams */ private void captureTerminalProductDrawStreams(UUID id) { - terminalGasProductDrawStream = new Stream("", - trays.get(numberOfTrays - 1).getGasOutStream().getThermoSystem().clone()); + terminalGasProductDrawStream = + new Stream("", trays.get(numberOfTrays - 1).getGasOutStream().getThermoSystem().clone()); terminalGasProductDrawStream.setCalculationIdentifier(id); - terminalLiquidProductDrawStream = new Stream("", trays.get(0).getLiquidOutStream().getThermoSystem().clone()); + terminalLiquidProductDrawStream = + new Stream("", trays.get(0).getLiquidOutStream().getThermoSystem().clone()); terminalLiquidProductDrawStream.setCalculationIdentifier(id); } /** - * Replaces a product stream fluid with the same thermodynamic model at the current stream temperature and pressure - * but with specified component mole amounts. + * Replaces a product stream fluid with the same thermodynamic model at the current stream + * temperature and pressure but with specified component mole amounts. * * @param productStream stream to update * @param componentMoles component mole amounts on the stream-flow basis * @param id calculation identifier to assign after the update */ - private void updateProductStreamFromComponentMoles(StreamInterface productStream, double[] componentMoles, UUID id) { + private void updateProductStreamFromComponentMoles(StreamInterface productStream, + double[] componentMoles, UUID id) { SystemInterface balancedSystem = productStream.getThermoSystem().clone(); double productTemperature = productStream.getTemperature("K"); double productPressure = productStream.getPressure("bara"); @@ -10217,14 +10418,15 @@ private void updateProductStreamFromComponentMoles(StreamInterface productStream } /** - * Replace a product stream fluid with the same thermodynamic model at the product stream's own temperature and - * pressure, forcing a single phase identity instead of running a TP flash. + * Replace a product stream fluid with the same thermodynamic model at the product stream's own + * temperature and pressure, forcing a single phase identity instead of running a TP flash. * *- * Used as a phase-preserving rescue when an accelerator solver (Inside-Out, Matrix-IO, Newton) converges to a tray-0 - * oil-phase composition that, when re-flashed in isolation at the reboiler T/P, collapses to single-phase gas. The - * tray system itself was two-phase by construction, so the moles drawn from it are valid; forcing the phase preserves - * the rigorous solver result and avoids the spurious overall-feed-flash fallback that otherwise triggers via + * Used as a phase-preserving rescue when an accelerator solver (Inside-Out, Matrix-IO, Newton) + * converges to a tray-0 oil-phase composition that, when re-flashed in isolation at the reboiler + * T/P, collapses to single-phase gas. The tray system itself was two-phase by construction, so + * the moles drawn from it are valid; forcing the phase preserves the rigorous solver result and + * avoids the spurious overall-feed-flash fallback that otherwise triggers via * {@code bottomProductPhaseInvalid()}. *
* @@ -10233,8 +10435,8 @@ private void updateProductStreamFromComponentMoles(StreamInterface productStream * @param phaseTypeName phase type description ("gas" or "liquid") * @param id calculation identifier to assign after the update */ - private void updateProductStreamWithForcedPhase(StreamInterface productStream, double[] componentMoles, - String phaseTypeName, UUID id) { + private void updateProductStreamWithForcedPhase(StreamInterface productStream, + double[] componentMoles, String phaseTypeName, UUID id) { SystemInterface productSystem = productStream.getThermoSystem().clone(); double productTemperature = productStream.getTemperature("K"); double productPressure = productStream.getPressure("bara"); @@ -10254,8 +10456,9 @@ private void updateProductStreamWithForcedPhase(StreamInterface productStream, d * Update public products from an overall equilibrium flash of all external feeds. * *- * This fallback is used only after the tray solver has produced non-physical internal traffic. It gives bounded, - * mass-conserving products for diagnostics without claiming that the rigorous tray MESH problem has converged. + * This fallback is used only after the tray solver has produced non-physical internal traffic. It + * gives bounded, mass-conserving products for diagnostics without claiming that the rigorous tray + * MESH problem has converged. *
* * @param id calculation identifier to assign to fallback products @@ -10303,9 +10506,9 @@ private boolean updateProductsFromOverallFeedFlash(UUID id) { * Create fallback products from a bounded shortcut equilibrium split. * *- * The split uses bottom terminal K-values and a Rachford-Rice vapor-fraction estimate to place volatile components - * preferentially in the vapor and heavy components preferentially in the liquid. It is only used when an overall TP - * flash does not expose both gas and liquid phases. + * The split uses bottom terminal K-values and a Rachford-Rice vapor-fraction estimate to place + * volatile components preferentially in the vapor and heavy components preferentially in the + * liquid. It is only used when an overall TP flash does not expose both gas and liquid phases. *
* * @param feedSystem combined external feed system @@ -10329,7 +10532,8 @@ private boolean updateProductsFromShortcutEquilibriumSplit(SystemInterface feedS kSystem.init(0); kSystem.init(1); - double vaporFraction = estimateShortcutVaporFraction(feedComponentMoles, kSystem, getCurrentProductVaporFraction()); + double vaporFraction = estimateShortcutVaporFraction(feedComponentMoles, kSystem, + getCurrentProductVaporFraction()); double vaporToLiquidRatio = vaporFraction / Math.max(1.0e-12, 1.0 - vaporFraction); double[] topComponentMoles = new double[feedComponentMoles.length]; double[] bottomComponentMoles = new double[feedComponentMoles.length]; @@ -10338,14 +10542,15 @@ private boolean updateProductsFromShortcutEquilibriumSplit(SystemInterface feedS double kValue = Math.max(1.0e-8, kSystem.getComponent(componentIndex).getK()); double denominator = 1.0 + vaporToLiquidRatio * kValue; if (!Double.isFinite(denominator) || denominator <= 1.0e-12) { - denominator = 1.0e-12; + denominator = 1.0e-12; } bottomComponentMoles[componentIndex] = feedMoles / denominator; topComponentMoles[componentIndex] = feedMoles - bottomComponentMoles[componentIndex]; } updateProductStreamFromComponentMolesAsPhase(gasOutStream, topComponentMoles, "gas", id); - updateProductStreamFromComponentMolesAsPhase(liquidOutStream, bottomComponentMoles, "liquid", id); + updateProductStreamFromComponentMolesAsPhase(liquidOutStream, bottomComponentMoles, "liquid", + id); return true; } @@ -10367,8 +10572,10 @@ private double estimateShortcutVaporFraction(double[] feedComponentMoles, System return clampShortcutVaporFraction(fallbackVaporFraction); } - double liquidLimitResidual = evaluateRachfordRiceResidual(feedComponentMoles, kSystem, totalMoles, 0.0); - double vaporLimitResidual = evaluateRachfordRiceResidual(feedComponentMoles, kSystem, totalMoles, 1.0); + double liquidLimitResidual = + evaluateRachfordRiceResidual(feedComponentMoles, kSystem, totalMoles, 0.0); + double vaporLimitResidual = + evaluateRachfordRiceResidual(feedComponentMoles, kSystem, totalMoles, 1.0); if (!Double.isFinite(liquidLimitResidual) || !Double.isFinite(vaporLimitResidual)) { return clampShortcutVaporFraction(fallbackVaporFraction); } @@ -10383,14 +10590,15 @@ private double estimateShortcutVaporFraction(double[] feedComponentMoles, System double upperVaporFraction = 1.0; for (int iteration = 0; iteration < 80; iteration++) { double trialVaporFraction = 0.5 * (lowerVaporFraction + upperVaporFraction); - double residual = evaluateRachfordRiceResidual(feedComponentMoles, kSystem, totalMoles, trialVaporFraction); + double residual = + evaluateRachfordRiceResidual(feedComponentMoles, kSystem, totalMoles, trialVaporFraction); if (!Double.isFinite(residual)) { - return clampShortcutVaporFraction(fallbackVaporFraction); + return clampShortcutVaporFraction(fallbackVaporFraction); } if (residual > 0.0) { - lowerVaporFraction = trialVaporFraction; + lowerVaporFraction = trialVaporFraction; } else { - upperVaporFraction = trialVaporFraction; + upperVaporFraction = trialVaporFraction; } } return clampShortcutVaporFraction(0.5 * (lowerVaporFraction + upperVaporFraction)); @@ -10405,15 +10613,15 @@ private double estimateShortcutVaporFraction(double[] feedComponentMoles, System * @param vaporFraction trial vapor fraction from zero to one * @return Rachford-Rice residual */ - private double evaluateRachfordRiceResidual(double[] feedComponentMoles, SystemInterface kSystem, double totalMoles, - double vaporFraction) { + private double evaluateRachfordRiceResidual(double[] feedComponentMoles, SystemInterface kSystem, + double totalMoles, double vaporFraction) { double residual = 0.0; for (int componentIndex = 0; componentIndex < feedComponentMoles.length; componentIndex++) { double z = Math.max(0.0, feedComponentMoles[componentIndex]) / totalMoles; double kValue = Math.max(1.0e-8, kSystem.getComponent(componentIndex).getK()); double denominator = 1.0 + vaporFraction * (kValue - 1.0); if (!Double.isFinite(denominator) || denominator <= 1.0e-12) { - return Double.NaN; + return Double.NaN; } residual += z * (kValue - 1.0) / denominator; } @@ -10456,8 +10664,8 @@ private double getCurrentProductVaporFraction() { * @param phaseTypeName phase type name to assign to the product * @param id calculation identifier to assign to the product */ - private void updateProductStreamFromComponentMolesAsPhase(StreamInterface productStream, double[] componentMoles, - String phaseTypeName, UUID id) { + private void updateProductStreamFromComponentMolesAsPhase(StreamInterface productStream, + double[] componentMoles, String phaseTypeName, UUID id) { SystemInterface productSystem = productStream.getThermoSystem().clone(); productSystem.setMolarFlowRates(componentMoles); productSystem.setTemperature(getFallbackProductTemperature()); @@ -10552,7 +10760,7 @@ private int findPhaseIndex(SystemInterface system, String phaseTypeName, int fal } for (int phaseIndex = 0; phaseIndex < numberOfPhases; phaseIndex++) { if (phaseTypeName.equals(system.getPhase(phaseIndex).getPhaseTypeName())) { - return phaseIndex; + return phaseIndex; } } return Math.max(0, Math.min(fallbackPhaseIndex, numberOfPhases - 1)); @@ -10572,12 +10780,12 @@ private int findLiquidPhaseIndex(SystemInterface system) { for (int phaseIndex = 0; phaseIndex < numberOfPhases; phaseIndex++) { String phaseTypeName = system.getPhase(phaseIndex).getPhaseTypeName(); if ("liquid".equals(phaseTypeName) || "oil".equals(phaseTypeName)) { - return phaseIndex; + return phaseIndex; } } for (int phaseIndex = 0; phaseIndex < numberOfPhases; phaseIndex++) { if (!"gas".equals(system.getPhase(phaseIndex).getPhaseTypeName())) { - return phaseIndex; + return phaseIndex; } } return -1; @@ -10590,7 +10798,8 @@ private int findLiquidPhaseIndex(SystemInterface system) { * @param phaseIndex phase index to extract * @return normalized single-phase system */ - private SystemInterface createNormalizedPhaseSystem(SystemInterface sourceSystem, int phaseIndex) { + private SystemInterface createNormalizedPhaseSystem(SystemInterface sourceSystem, + int phaseIndex) { SystemInterface phaseSystem = sourceSystem.phaseToSystem(phaseIndex); double targetMoles = getNormalizedPhaseMoles(sourceSystem, phaseIndex); scaleSystemMoles(phaseSystem, targetMoles); @@ -10612,7 +10821,7 @@ private double getNormalizedPhaseMoles(SystemInterface sourceSystem, int phaseIn for (int i = 0; i < sourceSystem.getNumberOfPhases(); i++) { double moles = sourceSystem.getPhase(i).getNumberOfMolesInPhase(); if (Double.isFinite(moles) && moles > 0.0) { - phaseMoleSum += moles; + phaseMoleSum += moles; } } if (totalMoles > 0.0 && phaseMoleSum > 0.0) { @@ -10636,10 +10845,12 @@ private void scaleSystemMoles(SystemInterface system, double targetMoles) { double scaleFactor = Math.max(0.0, targetMoles) / currentMoles; for (int phaseIndex = 0; phaseIndex < system.getMaxNumberOfPhases(); phaseIndex++) { for (int componentIndex = 0; componentIndex < system.getPhase(phaseIndex) - .getNumberOfComponents(); componentIndex++) { - double moles = system.getPhase(phaseIndex).getComponent(componentIndex).getNumberOfMolesInPhase() * scaleFactor; - system.getPhase(phaseIndex).getComponent(componentIndex).setNumberOfMolesInPhase(moles); - system.getPhase(phaseIndex).getComponent(componentIndex).setNumberOfmoles(moles); + .getNumberOfComponents(); componentIndex++) { + double moles = + system.getPhase(phaseIndex).getComponent(componentIndex).getNumberOfMolesInPhase() + * scaleFactor; + system.getPhase(phaseIndex).getComponent(componentIndex).setNumberOfMolesInPhase(moles); + system.getPhase(phaseIndex).getComponent(componentIndex).setNumberOfmoles(moles); } } system.setTotalNumberOfMoles(Math.max(0.0, targetMoles)); @@ -10669,9 +10880,9 @@ private double getMaximumTrayOutletFlowKgPerHour() { double maximumInternalFlow = 0.0; for (int trayIndex = 0; trayIndex < numberOfTrays; trayIndex++) { maximumInternalFlow = Math.max(maximumInternalFlow, - getFiniteAbsoluteFlow(trays.get(trayIndex).getGasOutStream())); + getFiniteAbsoluteFlow(trays.get(trayIndex).getGasOutStream())); maximumInternalFlow = Math.max(maximumInternalFlow, - getFiniteAbsoluteFlow(trays.get(trayIndex).getLiquidOutStream())); + getFiniteAbsoluteFlow(trays.get(trayIndex).getLiquidOutStream())); } return maximumInternalFlow; } @@ -10686,7 +10897,7 @@ private double getTotalExternalFeedFlowKgPerHour() { for (StreamInterface feed : getAllExternalFeedStreams()) { double flow = feed.getFlowRate("kg/hr"); if (Double.isFinite(flow)) { - totalFeedFlow += Math.abs(flow); + totalFeedFlow += Math.abs(flow); } } return totalFeedFlow; @@ -10706,8 +10917,8 @@ private double getFiniteAbsoluteFlow(StreamInterface stream) { /** * Calculates total component mole amounts entering the column through all external feeds. * - * @return component mole amounts on the stream-flow basis used by NeqSim streams, or an empty array if external feeds - * do not share a common component basis + * @return component mole amounts on the stream-flow basis used by NeqSim streams, or an empty + * array if external feeds do not share a common component basis */ private double[] getFeedComponentMoles() { int componentCount = getNumberOfComponentsFromFeeds(); @@ -10718,10 +10929,10 @@ private double[] getFeedComponentMoles() { for (StreamInterface feed : getAllExternalFeedStreams()) { double[] componentMoles = getComponentMoles(feed.getThermoSystem()); if (componentMoles.length != componentCount) { - return new double[0]; + return new double[0]; } for (int componentIndex = 0; componentIndex < feedComponentMoles.length; componentIndex++) { - feedComponentMoles[componentIndex] += componentMoles[componentIndex]; + feedComponentMoles[componentIndex] += componentMoles[componentIndex]; } } return feedComponentMoles; @@ -10738,10 +10949,11 @@ private double[] getSideDrawComponentMoles(int componentCount) { for (StreamInterface sideDrawStream : getSideDrawStreams()) { double[] componentMoles = getComponentMoles(sideDrawStream.getThermoSystem()); if (componentMoles.length != componentCount) { - continue; + continue; } - for (int componentIndex = 0; componentIndex < sideDrawComponentMoles.length; componentIndex++) { - sideDrawComponentMoles[componentIndex] += componentMoles[componentIndex]; + for (int componentIndex = + 0; componentIndex < sideDrawComponentMoles.length; componentIndex++) { + sideDrawComponentMoles[componentIndex] += componentMoles[componentIndex]; } } return sideDrawComponentMoles; @@ -10770,10 +10982,11 @@ private double[] getComponentMoles(SystemInterface system) { for (int componentIndex = 0; componentIndex < componentMoles.length; componentIndex++) { double componentTotal = 0.0; for (int phaseIndex = 0; phaseIndex < system.getNumberOfPhases(); phaseIndex++) { - componentTotal += system.getPhase(phaseIndex).getComponent(componentIndex).getNumberOfMolesInPhase(); + componentTotal += + system.getPhase(phaseIndex).getComponent(componentIndex).getNumberOfMolesInPhase(); } if (componentTotal <= 0.0 && system.getNumberOfPhases() > 0) { - componentTotal = system.getPhase(0).getComponent(componentIndex).getNumberOfmoles(); + componentTotal = system.getPhase(0).getComponent(componentIndex).getNumberOfmoles(); } componentMoles[componentIndex] = componentTotal; } @@ -10784,15 +10997,17 @@ private double[] getComponentMoles(SystemInterface system) { * Sum component mole amounts contributed by gas-like or liquid-like phases only. * *- * Tray terminal thermo systems can hold both an ascending gas phase and a descending liquid phase. When reconciling a - * single-phase public product against the external feed mass balance, the moles attributed to the product must come - * only from the relevant phase. If no matching phase is present (e.g. a single-phase oil reboiler or pure-vapor - * distillate), this method falls back to {@link #getComponentMoles(SystemInterface)} so the reconciliation step still - * has a non-zero composition to scale. + * Tray terminal thermo systems can hold both an ascending gas phase and a descending liquid + * phase. When reconciling a single-phase public product against the external feed mass balance, + * the moles attributed to the product must come only from the relevant phase. If no matching + * phase is present (e.g. a single-phase oil reboiler or pure-vapor distillate), this method falls + * back to {@link #getComponentMoles(SystemInterface)} so the reconciliation step still has a + * non-zero composition to scale. *
* * @param system thermodynamic system to inspect - * @param gasPhase {@code true} to sum gas-like phases, {@code false} to sum oil/liquid/aqueous phases + * @param gasPhase {@code true} to sum gas-like phases, {@code false} to sum oil/liquid/aqueous + * phases * @return component mole amounts contributed by the matching phases */ private double[] getPhaseFilteredComponentMoles(SystemInterface system, boolean gasPhase) { @@ -10802,18 +11017,18 @@ private double[] getPhaseFilteredComponentMoles(SystemInterface system, boolean String phaseName = system.getPhase(phaseIndex).getPhaseTypeName(); boolean matches; if (gasPhase) { - matches = "gas".equalsIgnoreCase(phaseName); + matches = "gas".equalsIgnoreCase(phaseName); } else { - matches = "oil".equalsIgnoreCase(phaseName) || "liquid".equalsIgnoreCase(phaseName) - || "aqueous".equalsIgnoreCase(phaseName); + matches = "oil".equalsIgnoreCase(phaseName) || "liquid".equalsIgnoreCase(phaseName) + || "aqueous".equalsIgnoreCase(phaseName); } if (!matches) { - continue; + continue; } anyMatch = true; for (int componentIndex = 0; componentIndex < componentMoles.length; componentIndex++) { - componentMoles[componentIndex] += system.getPhase(phaseIndex).getComponent(componentIndex) - .getNumberOfMolesInPhase(); + componentMoles[componentIndex] += + system.getPhase(phaseIndex).getComponent(componentIndex).getNumberOfMolesInPhase(); } } if (!anyMatch) { @@ -10880,8 +11095,9 @@ private void resetMatrixInsideOutDiagnostics() { } /** - * Prints a simple energy balance for each tray to the console. The method calculates the total enthalpy of all inlet - * streams and compares it with the outlet enthalpy in order to highlight any discrepancies in the column setup. + * Prints a simple energy balance for each tray to the console. The method calculates the total + * enthalpy of all inlet streams and compares it with the outlet enthalpy in order to highlight + * any discrepancies in the column setup. */ public void energyBalanceCheck() { double[] energyInput = new double[numberOfTrays]; @@ -10890,20 +11106,20 @@ public void energyBalanceCheck() { for (int i = 0; i < numberOfTrays; i++) { int numberOfInputStreams = trays.get(i).getNumberOfInputStreams(); for (int j = 0; j < numberOfInputStreams; j++) { - energyInput[i] += trays.get(i).getStream(j).getFluid().getEnthalpy(); + energyInput[i] += trays.get(i).getStream(j).getFluid().getEnthalpy(); } energyOutput[i] += trays.get(i).getGasOutStream().getFluid().getEnthalpy(); energyOutput[i] += trays.get(i).getLiquidOutStream().getFluid().getEnthalpy(); energyBalance[i] = energyInput[i] - energyOutput[i]; - System.out.println("Tray " + i + ", #in=" + numberOfInputStreams + ", eIn=" + energyInput[i] + ", eOut=" - + energyOutput[i] + ", balance=" + energyBalance[i]); + System.out.println("Tray " + i + ", #in=" + numberOfInputStreams + ", eIn=" + energyInput[i] + + ", eOut=" + energyOutput[i] + ", balance=" + energyBalance[i]); } } /** - * The main method demonstrates the creation and operation of a distillation column using the NeqSim library. It - * performs the following steps: + * The main method demonstrates the creation and operation of a distillation column using the + * NeqSim library. It performs the following steps: *- * This focused validator is useful before a solve when users are scripting product-purity, component-recovery, - * flow-rate, reflux, or duty specifications and want actionable diagnostics without validating the full equipment - * setup. + * This focused validator is useful before a solve when users are scripting product-purity, + * component-recovery, flow-rate, reflux, or duty specifications and want actionable diagnostics + * without validating the full equipment setup. *
* * @return validation result containing specification errors and warnings @@ -11002,14 +11221,16 @@ private void validateCommercialActiveBounds(ValidationResult result) { validateSpecificationActiveBound(result, bottomSpecification); for (ColumnSideDrawSpecification specification : sideDrawSpecifications) { if (specification.getTargetFlowRate() > 1.0e8) { - result.addWarning("sidedraw.activeBound", "Side-draw target flow is far above typical column traffic", - "Use homotopy steps or check units before solving the column"); + result.addWarning("sidedraw.activeBound", + "Side-draw target flow is far above typical column traffic", + "Use homotopy steps or check units before solving the column"); } } for (ColumnPumparound pumparound : pumparounds) { if (pumparound.getDrawFraction() > 0.90) { - result.addWarning("pumparound.activeBound", "Pumparound draw fraction is close to the full tray liquid traffic", - "Reduce draw fraction or solve with staged continuation before rigorous refinement"); + result.addWarning("pumparound.activeBound", + "Pumparound draw fraction is close to the full tray liquid traffic", + "Reduce draw fraction or solve with staged continuation before rigorous refinement"); } } } @@ -11020,16 +11241,18 @@ private void validateCommercialActiveBounds(ValidationResult result) { * @param result validation result receiving active-bound warnings * @param specification column specification to screen */ - private void validateSpecificationActiveBound(ValidationResult result, ColumnSpecification specification) { + private void validateSpecificationActiveBound(ValidationResult result, + ColumnSpecification specification) { if (specification == null) { return; } ColumnSpecification.SpecificationType type = specification.getType(); if ((type == ColumnSpecification.SpecificationType.PRODUCT_PURITY - || type == ColumnSpecification.SpecificationType.COMPONENT_RECOVERY) - && isNearFractionBound(specification.getTargetValue())) { - result.addWarning("specification.activeBound", "Column specification target is close to a hard fraction bound", - "Relax the target for an initial homotopy solve and tighten it after convergence"); + || type == ColumnSpecification.SpecificationType.COMPONENT_RECOVERY) + && isNearFractionBound(specification.getTargetValue())) { + result.addWarning("specification.activeBound", + "Column specification target is close to a hard fraction bound", + "Relax the target for an initial homotopy solve and tighten it after convergence"); } } @@ -11040,7 +11263,8 @@ && isNearFractionBound(specification.getTargetValue())) { * @return {@code true} when the value lies close to either hard bound */ private boolean isNearFractionBound(double value) { - return value <= ACTIVE_BOUND_FRACTION_TOLERANCE || value >= 1.0 - ACTIVE_BOUND_FRACTION_TOLERANCE; + return value <= ACTIVE_BOUND_FRACTION_TOLERANCE + || value >= 1.0 - ACTIVE_BOUND_FRACTION_TOLERANCE; } /** @@ -11050,15 +11274,17 @@ private boolean isNearFractionBound(double value) { */ private void validateColumnGeometry(ValidationResult result) { if (numberOfTrays <= 0) { - result.addError("column.trays", "Column has no trays", "Create the column with at least one equilibrium tray"); + result.addError("column.trays", "Column has no trays", + "Create the column with at least one equilibrium tray"); } if (!Double.isFinite(internalDiameter) || internalDiameter <= 0.0) { result.addError("column.diameter", "Internal column diameter is not positive and finite", - "Set a positive diameter with column.setInternalDiameter(valueInMeters)"); + "Set a positive diameter with column.setInternalDiameter(valueInMeters)"); } if (!hasCondenser && !hasReboiler) { - result.addWarning("configuration", "Column has neither condenser nor reboiler - acting as a stripper/absorber", - "Set hasCondenser=true and/or hasReboiler=true in constructor if separation is needed"); + result.addWarning("configuration", + "Column has neither condenser nor reboiler - acting as a stripper/absorber", + "Set hasCondenser=true and/or hasReboiler=true in constructor if separation is needed"); } } @@ -11071,23 +11297,24 @@ private void validateColumnFeeds(ValidationResult result) { if (feedStreams.isEmpty() && unassignedFeedStreams.isEmpty()) { result.addError("stream", "No feed stream connected to distillation column", - "Add a feed stream: column.addFeedStream(stream, feedTrayNumber)"); + "Add a feed stream: column.addFeedStream(stream, feedTrayNumber)"); } for (Entry- * This method is an alias for the legacy {@link #getNumerOfTrays()} method and is kept separate to preserve backwards - * compatibility with existing scripts. + * This method is an alias for the legacy {@link #getNumerOfTrays()} method and is kept separate + * to preserve backwards compatibility with existing scripts. *
* * @return number of stages in the column including reboiler and condenser stages when present @@ -11541,13 +11787,14 @@ public int getNumberOfTrays() { * Set a per-stage seed temperature used as an initial guess by residual solvers. * *- * A seed temperature is not a tray specification. Unlike {@link SimpleTray#setOutTemperature}, it does not pin the - * stage temperature or replace the energy balance. The current {@link SolverType#NAPHTALI_SANDHOLM} implementation - * uses finite seeds only when the same stage has no fixed output-temperature specification. + * A seed temperature is not a tray specification. Unlike {@link SimpleTray#setOutTemperature}, it + * does not pin the stage temperature or replace the energy balance. The current + * {@link SolverType#NAPHTALI_SANDHOLM} implementation uses finite seeds only when the same stage + * has no fixed output-temperature specification. *
* - * @param stageIndex bottom-up stage index, where zero is the reboiler when present and {@code numberOfTrays - 1} is - * the top stage + * @param stageIndex bottom-up stage index, where zero is the reboiler when present and + * {@code numberOfTrays - 1} is the top stage * @param temperatureK seed temperature in kelvin; pass {@link Double#NaN} to clear a stage seed */ public void setSeedTemperature(int stageIndex, double temperatureK) { @@ -11562,8 +11809,8 @@ public void setSeedTemperature(int stageIndex, double temperatureK) { * Get the seed temperature configured for one stage. * * @param stageIndex bottom-up stage index to inspect - * @return seed temperature in kelvin, or {@link Double#NaN} when no seed is configured or the stage index is outside - * the current column range + * @return seed temperature in kelvin, or {@link Double#NaN} when no seed is configured or the + * stage index is outside the current column range */ public double getSeedTemperature(int stageIndex) { if (seedTemperatures == null || stageIndex < 0 || stageIndex >= numberOfTrays) { @@ -11583,7 +11830,7 @@ public boolean hasSeedTemperatures() { } for (double seedTemperature : seedTemperatures) { if (Double.isFinite(seedTemperature)) { - return true; + return true; } } return false; @@ -11606,7 +11853,8 @@ private void ensureSeedTemperatureArray() { double[] resized = new double[numberOfTrays]; Arrays.fill(resized, Double.NaN); if (seedTemperatures != null) { - System.arraycopy(seedTemperatures, 0, resized, 0, Math.min(seedTemperatures.length, resized.length)); + System.arraycopy(seedTemperatures, 0, resized, 0, + Math.min(seedTemperatures.length, resized.length)); } seedTemperatures = resized; } @@ -11624,9 +11872,10 @@ public void setMurphreeEfficiency(double efficiency) { * Set the Murphree tray efficiency for a single stage. * *- * Stage numbering follows the column internal order: stage 0 is the reboiler when present and the last stage is the - * condenser when present. Reboiler and condenser stages are still treated as equilibrium stages by the correction - * algorithm, but the value is stored so external style scripts can round-trip stage efficiency data consistently. + * Stage numbering follows the column internal order: stage 0 is the reboiler when present and the + * last stage is the condenser when present. Reboiler and condenser stages are still treated as + * equilibrium stages by the correction algorithm, but the value is stored so external style + * scripts can round-trip stage efficiency data consistently. *
* * @param stage 0-based stage index in the range {@code [0, numberOfTrays)} @@ -11642,8 +11891,9 @@ public void setMurphreeEfficiency(int stage, double efficiency) { * Set Murphree tray efficiencies for every stage in one call. * *- * The array length must equal the total number of stages including reboiler and condenser if they are present. - * Entries equal to {@link Double#NaN} restore use of the column-wide default for that stage. + * The array length must equal the total number of stages including reboiler and condenser if they + * are present. Entries equal to {@link Double#NaN} restore use of the column-wide default for + * that stage. *
* * @param efficiencies per-stage Murphree efficiencies, or {@code null} to clear all overrides @@ -11654,12 +11904,13 @@ public void setMurphreeEfficiencies(double[] efficiencies) { return; } if (efficiencies.length != numberOfTrays) { - throw new IllegalArgumentException( - "efficiencies length " + efficiencies.length + " does not match number of stages " + numberOfTrays); + throw new IllegalArgumentException("efficiencies length " + efficiencies.length + + " does not match number of stages " + numberOfTrays); } double[] copy = new double[numberOfTrays]; for (int stage = 0; stage < numberOfTrays; stage++) { - copy[stage] = Double.isNaN(efficiencies[stage]) ? Double.NaN : clampMurphreeEfficiency(efficiencies[stage]); + copy[stage] = Double.isNaN(efficiencies[stage]) ? Double.NaN + : clampMurphreeEfficiency(efficiencies[stage]); } perStageMurphreeEfficiency = copy; } @@ -11700,9 +11951,10 @@ private void ensurePerStageMurphreeEfficiencyArray() { } double[] resized = new double[numberOfTrays]; for (int stage = 0; stage < numberOfTrays; stage++) { - resized[stage] = perStageMurphreeEfficiency != null && stage < perStageMurphreeEfficiency.length - ? perStageMurphreeEfficiency[stage] - : Double.NaN; + resized[stage] = + perStageMurphreeEfficiency != null && stage < perStageMurphreeEfficiency.length + ? perStageMurphreeEfficiency[stage] + : Double.NaN; } perStageMurphreeEfficiency = resized; } @@ -11714,10 +11966,11 @@ private void ensurePerStageMurphreeEfficiencyArray() { * @return per-stage override when finite, otherwise the column-wide Murphree efficiency */ private double getEffectiveMurphreeEfficiency(int stage) { - if (perStageMurphreeEfficiency != null && stage >= 0 && stage < perStageMurphreeEfficiency.length) { + if (perStageMurphreeEfficiency != null && stage >= 0 + && stage < perStageMurphreeEfficiency.length) { double value = perStageMurphreeEfficiency[stage]; if (!Double.isNaN(value)) { - return value; + return value; } } return murphreeEfficiency; @@ -11741,13 +11994,14 @@ private double clampMurphreeEfficiency(double efficiency) { */ private void validateStageIndex(int stage) { if (stage < 0 || stage >= numberOfTrays) { - throw new IndexOutOfBoundsException("stage index " + stage + " out of range [0, " + numberOfTrays + ")"); + throw new IndexOutOfBoundsException( + "stage index " + stage + " out of range [0, " + numberOfTrays + ")"); } } /** - * Set the number of simplified inner-loop iterations between rigorous flash updates in the IO solver. A value of 0 - * disables the simplified model (all iterations use rigorous flash). + * Set the number of simplified inner-loop iterations between rigorous flash updates in the IO + * solver. A value of 0 disables the simplified model (all iterations use rigorous flash). * * @param steps number of inner-loop steps (0 to disable, typically 2-5) */ @@ -11774,7 +12028,8 @@ public int getInnerLoopSteps() { * @return list of residual arrays, one per iteration; empty if no solve has been run */ public List- * For explicitly selected solvers this is normally the same as {@link #getSolverType()}. When {@link SolverType#AUTO} - * is configured, this reports the concrete solver selected by the automatic solver factory. + * For explicitly selected solvers this is normally the same as {@link #getSolverType()}. When + * {@link SolverType#AUTO} is configured, this reports the concrete solver selected by the + * automatic solver factory. *
* * @return solver strategy used by the latest solve @@ -11804,10 +12060,11 @@ public SolverType getLastSolverTypeUsed() { * Get the concrete solver cached by the automatic solver for warm re-solves. * *- * When {@link SolverType#AUTO} is configured, the first solve runs the full feasibility pre-screen and - * multi-candidate selection and caches the winning concrete solver. Subsequent warm re-solves (for example inside a - * recycle loop) reuse this cached solver directly, skipping the expensive selection step. Returns {@code null} before - * the first AUTO solve completes or after the column reverts to a cold start. + * When {@link SolverType#AUTO} is configured, the first solve runs the full feasibility + * pre-screen and multi-candidate selection and caches the winning concrete solver. Subsequent + * warm re-solves (for example inside a recycle loop) reuse this cached solver directly, skipping + * the expensive selection step. Returns {@code null} before the first AUTO solve completes or + * after the column reverts to a cold start. *
* * @return cached warm-start solver, or {@code null} if none is currently cached @@ -11837,8 +12094,8 @@ public String getLastSolveStatusReason() { /** * Get the latest automatic solver candidate trace. * - * @return candidate trace from {@link SolverType#AUTO}, or an empty string when automatic mode was not used in the - * latest solve + * @return candidate trace from {@link SolverType#AUTO}, or an empty string when automatic mode + * was not used in the latest solve */ public String getLastAutoSolverSummary() { return lastAutoSolverSummary; @@ -11885,8 +12142,8 @@ public List- * Dynamic distillation column model. When {@code dynamicColumnEnabled} is true, performs a single forward-Euler - * integration step on each tray's liquid holdup using the MESH equations. Liquid leaving each tray is calculated - * using the Francis weir overflow formula. + * Dynamic distillation column model. When {@code dynamicColumnEnabled} is true, performs a single + * forward-Euler integration step on each tray's liquid holdup using the MESH equations. Liquid + * leaving each tray is calculated using the Francis weir overflow formula. *
* * @param dt time step in seconds @@ -12187,7 +12456,7 @@ public void runTransient(double dt, UUID id) { if (!dynamicColumnEnabled || trays.isEmpty()) { // Fall back to steady-state solve if (getCalculateSteadyState()) { - run(id); + run(id); } increaseTime(dt); return; @@ -12199,12 +12468,12 @@ public void runTransient(double dt, UUID id) { if (trayLiquidHoldup == null || trayLiquidHoldup.length != nTrays) { trayLiquidHoldup = new double[nTrays]; for (int i = 0; i < nTrays; i++) { - SystemInterface trayFluid = trays.get(i).getThermoSystem(); - if (trayFluid != null) { - trayLiquidHoldup[i] = trayFluid.getTotalNumberOfMoles(); - } else { - trayLiquidHoldup[i] = 100.0; // default - } + SystemInterface trayFluid = trays.get(i).getThermoSystem(); + if (trayFluid != null) { + trayLiquidHoldup[i] = trayFluid.getTotalNumberOfMoles(); + } else { + trayLiquidHoldup[i] = 100.0; // default + } } } @@ -12212,10 +12481,10 @@ public void runTransient(double dt, UUID id) { if (dynamicEnergyEnabled && (trayEnthalpy == null || trayEnthalpy.length != nTrays)) { trayEnthalpy = new double[nTrays]; for (int i = 0; i < nTrays; i++) { - SystemInterface trayFluid = trays.get(i).getThermoSystem(); - if (trayFluid != null) { - trayEnthalpy[i] = trayFluid.getEnthalpy(); - } + SystemInterface trayFluid = trays.get(i).getThermoSystem(); + if (trayFluid != null) { + trayEnthalpy[i] = trayFluid.getEnthalpy(); + } } } @@ -12231,11 +12500,11 @@ public void runTransient(double dt, UUID id) { SystemInterface trayFluid = trays.get(i).getThermoSystem(); liquidMolarVol[i] = 1.0e-4; // default m3/mol if (trayFluid != null && (trayFluid.hasPhaseType("aqueous") || trayFluid.hasPhaseType("oil") - || trayFluid.getNumberOfPhases() > 1)) { - double liquidDensity = trayFluid.getPhase(1).getDensity("mol/m3"); - if (liquidDensity > 0) { - liquidMolarVol[i] = 1.0 / liquidDensity; - } + || trayFluid.getNumberOfPhases() > 1)) { + double liquidDensity = trayFluid.getPhase(1).getDensity("mol/m3"); + if (liquidDensity > 0) { + liquidMolarVol[i] = 1.0 / liquidDensity; + } } double liquidVolume = trayLiquidHoldup[i] * liquidMolarVol[i]; double liquidHeight = trayArea > 0 ? liquidVolume / trayArea : 0.0; @@ -12249,7 +12518,7 @@ public void runTransient(double dt, UUID id) { SimpleTray tray = trays.get(i); SystemInterface trayFluid = tray.getThermoSystem(); if (trayFluid == null) { - continue; + continue; } double liquidOutRate = overflowMolRate[i]; @@ -12257,28 +12526,30 @@ public void runTransient(double dt, UUID id) { // Vapor in-flow from tray below double vaporInRate = 0.0; if (i < nTrays - 1) { - SystemInterface belowFluid = trays.get(i + 1).getThermoSystem(); - if (belowFluid != null && belowFluid.getNumberOfPhases() > 0) { - if (trayDryPressureDrop > 0.0) { - // Pressure-driven vapor hydraulic: vapor rises if pressure below exceeds - // pressure above by more than the tray resistance (dry DP + liquid head). - double liquidHeight = trayArea > 0 ? trayLiquidHoldup[i] * liquidMolarVol[i] / trayArea : 0.0; - double liquidHeadPa = liquidHeight * 9.81 * (liquidMolarVol[i] > 0 ? 1.0 / liquidMolarVol[i] : 800.0); - double totalTrayDp = trayDryPressureDrop + liquidHeadPa; - double pBelow = belowFluid.getPressure("Pa"); - double pAbove = trayFluid.getPressure("Pa"); - double dpAvailable = pBelow - pAbove; - if (dpAvailable > 0.0 && totalTrayDp > 0.0) { - // Vapor flow proportional to sqrt of available DP fraction - double vaporMoles = belowFluid.getPhase(0).getNumberOfMolesInPhase(); - double dpRatio = Math.min(dpAvailable / totalTrayDp, 2.0); - vaporInRate = vaporMoles * Math.sqrt(dpRatio) / Math.max(dt, 0.001); - } - } else { - // Original simplified model: all vapor rises in one timestep - vaporInRate = belowFluid.getPhase(0).getNumberOfMolesInPhase() / Math.max(dt, 0.001); - } - } + SystemInterface belowFluid = trays.get(i + 1).getThermoSystem(); + if (belowFluid != null && belowFluid.getNumberOfPhases() > 0) { + if (trayDryPressureDrop > 0.0) { + // Pressure-driven vapor hydraulic: vapor rises if pressure below exceeds + // pressure above by more than the tray resistance (dry DP + liquid head). + double liquidHeight = + trayArea > 0 ? trayLiquidHoldup[i] * liquidMolarVol[i] / trayArea : 0.0; + double liquidHeadPa = + liquidHeight * 9.81 * (liquidMolarVol[i] > 0 ? 1.0 / liquidMolarVol[i] : 800.0); + double totalTrayDp = trayDryPressureDrop + liquidHeadPa; + double pBelow = belowFluid.getPressure("Pa"); + double pAbove = trayFluid.getPressure("Pa"); + double dpAvailable = pBelow - pAbove; + if (dpAvailable > 0.0 && totalTrayDp > 0.0) { + // Vapor flow proportional to sqrt of available DP fraction + double vaporMoles = belowFluid.getPhase(0).getNumberOfMolesInPhase(); + double dpRatio = Math.min(dpAvailable / totalTrayDp, 2.0); + vaporInRate = vaporMoles * Math.sqrt(dpRatio) / Math.max(dt, 0.001); + } + } else { + // Original simplified model: all vapor rises in one timestep + vaporInRate = belowFluid.getPhase(0).getNumberOfMolesInPhase() / Math.max(dt, 0.001); + } + } } // Liquid in-flow from tray above (use pre-computed overflow) @@ -12289,21 +12560,22 @@ public void runTransient(double dt, UUID id) { double feedEnthalpy = 0.0; List
- * DistillationColumn col = DistillationColumn.builder("Deethanizer").numberOfTrays(7).withCondenserAndReboiler()
- * .topPressure(30.0, "bara").bottomPressure(31.0, "bara").insideOut().addFeedStream(feed, 4).build();
+ * DistillationColumn col = DistillationColumn.builder("Deethanizer").numberOfTrays(7)
+ * .withCondenserAndReboiler().topPressure(30.0, "bara").bottomPressure(31.0, "bara")
+ * .insideOut().addFeedStream(feed, 4).build();
*
*
* @author esol
@@ -12606,7 +12879,7 @@ public Builder internalDiameter(double diameter) {
* @return this builder
*/
public Builder addFeedStream(StreamInterface feed, int trayIndex) {
- this.feeds.add(new Object[] { feed, trayIndex });
+ this.feeds.add(new Object[] {feed, trayIndex});
return this;
}
@@ -12619,7 +12892,7 @@ public Builder addFeedStream(StreamInterface feed, int trayIndex) {
*/
public Builder topProductPurity(String componentName, double purity) {
this.topSpec = new ColumnSpecification(ColumnSpecification.SpecificationType.PRODUCT_PURITY,
- ColumnSpecification.ProductLocation.TOP, purity, componentName);
+ ColumnSpecification.ProductLocation.TOP, purity, componentName);
return this;
}
@@ -12642,37 +12915,37 @@ public Builder bottomSpecification(ColumnSpecification spec) {
public DistillationColumn build() {
DistillationColumn col = new DistillationColumn(name, numberOfTrays, condenser, reboiler);
if (topPressure >= 0) {
- col.setTopPressure(topPressure);
+ col.setTopPressure(topPressure);
}
if (bottomPressure >= 0) {
- col.setBottomPressure(bottomPressure);
+ col.setBottomPressure(bottomPressure);
}
if (tempTol >= 0) {
- col.setTemperatureTolerance(tempTol);
+ col.setTemperatureTolerance(tempTol);
}
if (massTol >= 0) {
- col.setMassBalanceTolerance(massTol);
+ col.setMassBalanceTolerance(massTol);
}
if (maxIter >= 0) {
- col.setMaxNumberOfIterations(maxIter);
+ col.setMaxNumberOfIterations(maxIter);
}
if (solver != null) {
- col.setSolverType(solver);
+ col.setSolverType(solver);
}
if (relaxation >= 0) {
- col.setRelaxationFactor(relaxation);
+ col.setRelaxationFactor(relaxation);
}
if (diameter >= 0) {
- col.setInternalDiameter(diameter);
+ col.setInternalDiameter(diameter);
}
if (topSpec != null) {
- col.topSpecification = topSpec;
+ col.topSpecification = topSpec;
}
if (bottomSpec != null) {
- col.bottomSpecification = bottomSpec;
+ col.bottomSpecification = bottomSpec;
}
for (Object[] feedEntry : feeds) {
- col.addFeedStream((StreamInterface) feedEntry[0], (Integer) feedEntry[1]);
+ col.addFeedStream((StreamInterface) feedEntry[0], (Integer) feedEntry[1]);
}
return col;
}
diff --git a/src/main/java/neqsim/process/equipment/distillation/NaphtaliSandholmSolver.java b/src/main/java/neqsim/process/equipment/distillation/NaphtaliSandholmSolver.java
index 5e5523e21e..b2e0db57ac 100644
--- a/src/main/java/neqsim/process/equipment/distillation/NaphtaliSandholmSolver.java
+++ b/src/main/java/neqsim/process/equipment/distillation/NaphtaliSandholmSolver.java
@@ -11,24 +11,26 @@
import neqsim.thermo.phase.PhaseType;
import neqsim.thermo.system.SystemInterface;
import neqsim.thermodynamicoperations.ThermodynamicOperations;
+import neqsim.util.math.LinearAlgebraOps;
/**
* Naphtali-Sandholm simultaneous correction solver for distillation columns.
*
* - * Solves the full MESH (Material balance, Equilibrium, Summation, Heat balance) system of equations simultaneously - * using Newton-Raphson iteration with block-tridiagonal Jacobian structure. + * Solves the full MESH (Material balance, Equilibrium, Summation, Heat balance) system of equations + * simultaneously using Newton-Raphson iteration with block-tridiagonal Jacobian structure. *
* *- * This solver handles wide-boiling-range systems where sequential substitution (tray-by-tray) methods diverge. The - * variable set per tray j is: liquid component flows l_{i,j} for each component i, temperature T_j, and vapor flow rate - * V_j. This gives (C+2) variables per tray for C components, and N*(C+2) total variables for N trays. + * This solver handles wide-boiling-range systems where sequential substitution (tray-by-tray) + * methods diverge. The variable set per tray j is: liquid component flows l_{i,j} for each + * component i, temperature T_j, and vapor flow rate V_j. This gives (C+2) variables per tray for C + * components, and N*(C+2) total variables for N trays. *
* *- * Reference: Naphtali, L.M. and Sandholm, D.P. (1971). "Multicomponent Separation Calculations by Linearization", AIChE - * Journal, 17(1), 148-153. + * Reference: Naphtali, L.M. and Sandholm, D.P. (1971). "Multicomponent Separation Calculations by + * Linearization", AIChE Journal, 17(1), 148-153. *
* * @author NeqSim / AI-assisted @@ -87,15 +89,16 @@ public class NaphtaliSandholmSolver { private double[][] K; /** - * Per-stage Murphree efficiency cached at solver init time. trayEta[j] is forced to 1.0 for the reboiler (j=0) and - * the condenser (j=N-1 when present) so those stages remain rigorous equilibrium. Other stages use the value - * registered on the parent column via setMurphreeEfficiency(stage, value), defaulting to the global value when no - * per-stage override is set. + * Per-stage Murphree efficiency cached at solver init time. trayEta[j] is forced to 1.0 for the + * reboiler (j=0) and the condenser (j=N-1 when present) so those stages remain rigorous + * equilibrium. Other stages use the value registered on the parent column via + * setMurphreeEfficiency(stage, value), defaulting to the global value when no per-stage override + * is set. * - * The efficiency is embedded into the simultaneous MESH solution through the Edmister proxy K_eff[j][i] = - * K[j][i]^trayEta[j]. At trayEta = 1.0 the stage is rigorous equilibrium; at trayEta -> 0 the K-values approach - * 1.0 and the tray becomes passive (vapor passes through ~ unchanged), matching the behaviour of a heavily de-rated - * tray + * The efficiency is embedded into the simultaneous MESH solution through the Edmister proxy + * K_eff[j][i] = K[j][i]^trayEta[j]. At trayEta = 1.0 the stage is rigorous equilibrium; at + * trayEta -> 0 the K-values approach 1.0 and the tray becomes passive (vapor passes through ~ + * unchanged), matching the behaviour of a heavily de-rated tray */ private double[] trayEta; @@ -135,15 +138,16 @@ public class NaphtaliSandholmSolver { private double[] Q; /** - * Fixed temperature specification for each tray in K. NaN means the temperature is a free variable (solved by the - * energy balance). + * Fixed temperature specification for each tray in K. NaN means the temperature is a free + * variable (solved by the energy balance). */ private double[] fixedTemperature; /** - * Per-tray seed temperature [K] used by the initializer when the tray is NOT fixed-T (i.e. T[j] is a Newton - * variable). NaN means "no seed, use Wilson estimate". This lets a user pass a reboiler T value as a hint when they - * specify boilup ratio instead of T as the actual MESH constraint. + * Per-tray seed temperature [K] used by the initializer when the tray is NOT fixed-T (i.e. T[j] + * is a Newton variable). NaN means "no seed, use Wilson estimate". This lets a user pass a + * reboiler T value as a hint when they specify boilup ratio instead of T as the actual MESH + * constraint. */ private double[] seedTemperature; @@ -151,10 +155,11 @@ public class NaphtaliSandholmSolver { private SystemInterface referenceSystem; /** - * Enable Boston-Sullivan inside-out refinement of the seed when at least one tray temperature is pinned (e.g. T-spec - * reboiler). The smooth Wilson BP seed misses sharp T-pinches; B-S inner loop (per-component tridiag MB + bubble-T) - * captures them and gives SR / Newton a sharper starting point. Auto-detected: only fires when - * {@code fixedTemperature[j]} is set on at least one tray. Default true. + * Enable Boston-Sullivan inside-out refinement of the seed when at least one tray temperature is + * pinned (e.g. T-spec reboiler). The smooth Wilson BP seed misses sharp T-pinches; B-S inner loop + * (per-component tridiag MB + bubble-T) captures them and gives SR / Newton a sharper starting + * point. Auto-detected: only fires when {@code fixedTemperature[j]} is set on at least one tray. + * Default true. */ private boolean enableBostonSullivan = true; @@ -171,10 +176,11 @@ public class NaphtaliSandholmSolver { private double refluxRatio; /** - * When true, the column uses overall mass balance closure L[0] = totalFeed - V[N-1] instead of V[0] = - * boilupRatio*L[0]. Enabled automatically when the user pins reboiler temperature but does not explicitly set a - * boilup ratio (i.e. boilupRatio is still the NeqSim default of 0.1). With pinned T, V[0] must be free to be - * determined by physics, not constrained to an arbitrary default ratio. + * When true, the column uses overall mass balance closure L[0] = totalFeed - V[N-1] instead of + * V[0] = boilupRatio*L[0]. Enabled automatically when the user pins reboiler temperature but does + * not explicitly set a boilup ratio (i.e. boilupRatio is still the NeqSim default of 0.1). With + * pinned T, V[0] must be free to be determined by physics, not constrained to an arbitrary + * default ratio. */ private boolean useOverallMBClosure = false; @@ -224,14 +230,14 @@ public class NaphtaliSandholmSolver { private double lastLinearSolveTimeSeconds; /** - * Original feed thermo systems cloned before column init() corrupts them. Map of tray index to list of - * SystemInterface clones. Null if not provided. + * Original feed thermo systems cloned before column init() corrupts them. Map of tray index to + * list of SystemInterface clones. Null if not provided. */ private Map- * The column's init() method may modify feed streams in-place (shared object references with trays). This constructor - * accepts deep clones of the original feed thermo systems and their molar flow rates, taken before init() runs, so - * the solver always uses the correct feed T, P, composition, and total moles. + * The column's init() method may modify feed streams in-place (shared object references with + * trays). This constructor accepts deep clones of the original feed thermo systems and their + * molar flow rates, taken before init() runs, so the solver always uses the correct feed T, P, + * composition, and total moles. *
* * @param column the distillation column to solve * @param originalFeedSystems map of tray index to list of original feed SystemInterface clones * @param originalFeedFlowRates map of tray index to list of feed molar flow rates in mol/hr */ - public NaphtaliSandholmSolver(DistillationColumn column, Map- * V[j] is NOT recomputed here — it is a free variable of the solver. The vapor component flows v_{i,j} = K_{i,j} * - * x_{i,j} * V_j are computed from the current V[j] and K-values. + * V[j] is NOT recomputed here — it is a free variable of the solver. The vapor component flows + * v_{i,j} = K_{i,j} * x_{i,j} * V_j are computed from the current V[j] and K-values. *
*/ private void evaluateThermo() { @@ -1251,21 +1280,23 @@ private void evaluateThermo() { * Seed a mass-balanced initial guess for direct Newton entry. * *- * Used when {@code useOverallMBClosure} is active (T-spec'd reboiler with no boilup specification). Bypasses the - * BP-Wilson V-cascade — which is unstable for wide-boiling stripper topologies — and replaces it with a sweep that: + * Used when {@code useOverallMBClosure} is active (T-spec'd reboiler with no boilup + * specification). Bypasses the BP-Wilson V-cascade — which is unstable for wide-boiling stripper + * topologies — and replaces it with a sweep that: *
*- * Mass conservation is satisfied at the initial guess to within numerical tolerance; Newton then refines energy - * balance and equilibrium. + * Mass conservation is satisfied at the initial guess to within numerical tolerance; Newton then + * refines energy balance and equilibrium. *
*/ private void seedSolutionForDirectNewton() { @@ -1282,11 +1313,11 @@ private void seedSolutionForDirectNewton() { double fjv = 0; double fjl = 0; for (int i = 0; i < C; i++) { - double fij = feedLiq[j][i] + feedVap[j][i]; - fj += fij; - fjv += feedVap[j][i]; - fjl += feedLiq[j][i]; - Fi[i] += fij; + double fij = feedLiq[j][i] + feedVap[j][i]; + fj += fij; + fjv += feedVap[j][i]; + fjl += feedLiq[j][i]; + Fi[i] += fij; } feedTotalPerTray[j] = fj; feedVapPerTray[j] = fjv; @@ -1334,10 +1365,10 @@ private void seedSolutionForDirectNewton() { double S = Kmean[i] * Vavg / Math.max(Lavg, 1e-20); double frac; if (Math.abs(S - 1.0) < 1e-3) { - frac = (double) N / (N + 1.0); + frac = (double) N / (N + 1.0); } else { - double Sn = Math.pow(S, N + 1); - frac = (Sn - S) / (Sn - 1.0); + double Sn = Math.pow(S, N + 1); + frac = (Sn - S) / (Sn - 1.0); } frac = Math.max(1e-6, Math.min(1.0 - 1e-6, frac)); overhead_i[i] = frac * Fi[i]; @@ -1381,11 +1412,11 @@ private void seedSolutionForDirectNewton() { for (int j = 0; j < N; j++) { double Pj = P[j] / 1e5; for (int i = 0; i < C; i++) { - ComponentInterface comp = referenceSystem.getPhase(0).getComponent(i); - double Tc = comp.getTC(); - double Pc = comp.getPC(); - double om = comp.getAcentricFactor(); - Kseed[j][i] = (Pc / Pj) * Math.exp(5.37 * (1.0 + om) * (1.0 - Tc / T[j])); + ComponentInterface comp = referenceSystem.getPhase(0).getComponent(i); + double Tc = comp.getTC(); + double Pc = comp.getPC(); + double om = comp.getAcentricFactor(); + Kseed[j][i] = (Pc / Pj) * Math.exp(5.37 * (1.0 + om) * (1.0 - Tc / T[j])); } } @@ -1393,23 +1424,23 @@ private void seedSolutionForDirectNewton() { // y_i ∝ K_ij × x_i[j]; renormalize to sum=1; then V_i[j] = y_i × V[j]. double sumKx = 0; for (int i = 0; i < C; i++) { - sumKx += Kseed[j][i] * Liloc[j][i] / Math.max(L[j], 1e-20); + sumKx += Kseed[j][i] * Liloc[j][i] / Math.max(L[j], 1e-20); } double norm = Math.max(sumKx, 1e-20); for (int i = 0; i < C; i++) { - double yi = (Kseed[j][i] * Liloc[j][i] / Math.max(L[j], 1e-20)) / norm; - Viloc[j][i] = yi * V[j]; + double yi = (Kseed[j][i] * Liloc[j][i] / Math.max(L[j], 1e-20)) / norm; + Viloc[j][i] = yi * V[j]; } if (j < N - 1) { - // Component MB on tray j (steady state): V_i[j-1] + L_i[j+1] + F_i[j] = V_i[j] - // + L_i[j] - for (int i = 0; i < C; i++) { - double Fij = feedLiq[j][i] + feedVap[j][i]; - double Lnext = Viloc[j][i] + Liloc[j][i] - VimPrev[i] - Fij; - Liloc[j + 1][i] = Math.max(Lnext, 1e-15); - } - System.arraycopy(Viloc[j], 0, VimPrev, 0, C); + // Component MB on tray j (steady state): V_i[j-1] + L_i[j+1] + F_i[j] = V_i[j] + // + L_i[j] + for (int i = 0; i < C; i++) { + double Fij = feedLiq[j][i] + feedVap[j][i]; + double Lnext = Viloc[j][i] + Liloc[j][i] - VimPrev[i] - Fij; + Liloc[j + 1][i] = Math.max(Lnext, 1e-15); + } + System.arraycopy(Viloc[j], 0, VimPrev, 0, C); } } @@ -1441,112 +1472,112 @@ private void seedSolutionForDirectNewton() { for (int bpIter = 0; bpIter < 12; bpIter++) { double maxDT = 0.0; for (int j = 0; j < N; j++) { - if (!Double.isNaN(fixedTemperature[j])) { - continue; // pinned (e.g. reboiler) - } - double sumL = 0; - for (int i = 0; i < C; i++) { - sumL += Liloc[j][i]; - } - if (sumL < 1e-12) { - continue; - } - double Tj = T[j]; - double Pj = P[j] / 1e5; - for (int newt = 0; newt < 40; newt++) { - double f = -1.0; - double df = 0.0; - for (int i = 0; i < C; i++) { - ComponentInterface comp = referenceSystem.getPhase(0).getComponent(i); - double Tc = comp.getTC(); - double Pc = comp.getPC(); - double om = comp.getAcentricFactor(); - double Ki = (Pc / Pj) * Math.exp(5.37 * (1.0 + om) * (1.0 - Tc / Tj)); - double xi = Liloc[j][i] / sumL; - f += Ki * xi; - double dKdT = Ki * 5.37 * (1.0 + om) * Tc / (Tj * Tj); - df += dKdT * xi; - } - if (Math.abs(df) < 1e-30) { - break; - } - double dT = -f / df; - if (dT > 15.0) { - dT = 15.0; - } else if (dT < -15.0) { - dT = -15.0; - } - Tj += dT; - if (Tj < 150.0) { - Tj = 150.0; - } else if (Tj > 800.0) { - Tj = 800.0; - } - if (Math.abs(dT) < 1e-3) { - break; - } - } - double change = Math.abs(Tj - T[j]); - if (change > maxDT) { - maxDT = change; - } - T[j] = Tj; + if (!Double.isNaN(fixedTemperature[j])) { + continue; // pinned (e.g. reboiler) + } + double sumL = 0; + for (int i = 0; i < C; i++) { + sumL += Liloc[j][i]; + } + if (sumL < 1e-12) { + continue; + } + double Tj = T[j]; + double Pj = P[j] / 1e5; + for (int newt = 0; newt < 40; newt++) { + double f = -1.0; + double df = 0.0; + for (int i = 0; i < C; i++) { + ComponentInterface comp = referenceSystem.getPhase(0).getComponent(i); + double Tc = comp.getTC(); + double Pc = comp.getPC(); + double om = comp.getAcentricFactor(); + double Ki = (Pc / Pj) * Math.exp(5.37 * (1.0 + om) * (1.0 - Tc / Tj)); + double xi = Liloc[j][i] / sumL; + f += Ki * xi; + double dKdT = Ki * 5.37 * (1.0 + om) * Tc / (Tj * Tj); + df += dKdT * xi; + } + if (Math.abs(df) < 1e-30) { + break; + } + double dT = -f / df; + if (dT > 15.0) { + dT = 15.0; + } else if (dT < -15.0) { + dT = -15.0; + } + Tj += dT; + if (Tj < 150.0) { + Tj = 150.0; + } else if (Tj > 800.0) { + Tj = 800.0; + } + if (Math.abs(dT) < 1e-3) { + break; + } + } + double change = Math.abs(Tj - T[j]); + if (change > maxDT) { + maxDT = change; + } + T[j] = Tj; } // Refresh Wilson K at new T. for (int j = 0; j < N; j++) { - double Pj = P[j] / 1e5; - for (int i = 0; i < C; i++) { - ComponentInterface comp = referenceSystem.getPhase(0).getComponent(i); - double Tc = comp.getTC(); - double Pc = comp.getPC(); - double om = comp.getAcentricFactor(); - Kseed[j][i] = (Pc / Pj) * Math.exp(5.37 * (1.0 + om) * (1.0 - Tc / T[j])); - } + double Pj = P[j] / 1e5; + for (int i = 0; i < C; i++) { + ComponentInterface comp = referenceSystem.getPhase(0).getComponent(i); + double Tc = comp.getTC(); + double Pc = comp.getPC(); + double om = comp.getAcentricFactor(); + Kseed[j][i] = (Pc / Pj) * Math.exp(5.37 * (1.0 + om) * (1.0 - Tc / T[j])); + } } // Re-shoot per-component flows with updated K-values. for (int i = 0; i < C; i++) { - VimPrev[i] = 0.0; + VimPrev[i] = 0.0; } for (int j = 0; j < N; j++) { - double sumKxJ = 0; - for (int i = 0; i < C; i++) { - sumKxJ += Kseed[j][i] * Liloc[j][i] / Math.max(L[j], 1e-20); - } - double normJ = Math.max(sumKxJ, 1e-20); - for (int i = 0; i < C; i++) { - double yi = (Kseed[j][i] * Liloc[j][i] / Math.max(L[j], 1e-20)) / normJ; - Viloc[j][i] = yi * V[j]; - } - if (j < N - 1) { - for (int i = 0; i < C; i++) { - double Fij = feedLiq[j][i] + feedVap[j][i]; - double Lnext = Viloc[j][i] + Liloc[j][i] - VimPrev[i] - Fij; - Liloc[j + 1][i] = Math.max(Lnext, 1e-15); - } - System.arraycopy(Viloc[j], 0, VimPrev, 0, C); - } + double sumKxJ = 0; + for (int i = 0; i < C; i++) { + sumKxJ += Kseed[j][i] * Liloc[j][i] / Math.max(L[j], 1e-20); + } + double normJ = Math.max(sumKxJ, 1e-20); + for (int i = 0; i < C; i++) { + double yi = (Kseed[j][i] * Liloc[j][i] / Math.max(L[j], 1e-20)) / normJ; + Viloc[j][i] = yi * V[j]; + } + if (j < N - 1) { + for (int i = 0; i < C; i++) { + double Fij = feedLiq[j][i] + feedVap[j][i]; + double Lnext = Viloc[j][i] + Liloc[j][i] - VimPrev[i] - Fij; + Liloc[j + 1][i] = Math.max(Lnext, 1e-15); + } + System.arraycopy(Viloc[j], 0, VimPrev, 0, C); + } } // Re-enforce overhead boundary. for (int i = 0; i < C; i++) { - Viloc[N - 1][i] = overhead_i[i]; - double Fij = feedLiq[N - 1][i] + feedVap[N - 1][i]; - double VimN2 = (N >= 2) ? Viloc[N - 2][i] : 0.0; - double Lnew = VimN2 + Fij - Viloc[N - 1][i]; - Liloc[N - 1][i] = Math.max(Lnew, 1e-15); + Viloc[N - 1][i] = overhead_i[i]; + double Fij = feedLiq[N - 1][i] + feedVap[N - 1][i]; + double VimN2 = (N >= 2) ? Viloc[N - 2][i] : 0.0; + double Lnew = VimN2 + Fij - Viloc[N - 1][i]; + Liloc[N - 1][i] = Math.max(Lnew, 1e-15); } // Refresh L[j] totals from new component flows (V[j] is held; it carries // the boilup / overhead anchor). for (int j = 0; j < N; j++) { - double sL = 0; - for (int i = 0; i < C; i++) { - sL += Liloc[j][i]; - } - L[j] = Math.max(sL, 1e-20); + double sL = 0; + for (int i = 0; i < C; i++) { + sL += Liloc[j][i]; + } + L[j] = Math.max(sL, 1e-20); } if (maxDT < 0.05) { - break; + break; } } @@ -1561,14 +1592,14 @@ private void seedSolutionForDirectNewton() { // Copy into solver state and refresh total L[j], V[j] from the components. for (int j = 0; j < N; j++) { for (int i = 0; i < C; i++) { - liq[j][i] = Liloc[j][i]; - vap[j][i] = Viloc[j][i]; + liq[j][i] = Liloc[j][i]; + vap[j][i] = Viloc[j][i]; } double sL = 0; double sV = 0; for (int i = 0; i < C; i++) { - sL += liq[j][i]; - sV += vap[j][i]; + sL += liq[j][i]; + sV += vap[j][i]; } L[j] = Math.max(sL, 1e-20); V[j] = Math.max(sV, 1e-20); @@ -1591,25 +1622,26 @@ private void seedSolutionForDirectNewton() { double out = vap[N - 1][i] + liq[0][i]; double err = Math.abs(out - Fi[i]) / Math.max(Fi[i], 1e-20); if (err > maxCompMBerr) { - maxCompMBerr = err; + maxCompMBerr = err; } } logger.info( - "NS seed: totalFeed={} overheadTotal={} bottomsTotal={} boilup={} " - + "V[0]={} V[N-1]={} L[0]={} L[N-1]={} maxCompMBerr={}", - String.format("%.4f", totalFeed), String.format("%.4f", overheadTotal), String.format("%.4f", bottomsTotal), - String.format("%.4f", boilup), String.format("%.4f", V[0]), String.format("%.4f", V[N - 1]), - String.format("%.4f", L[0]), String.format("%.4f", L[N - 1]), String.format("%.4e", maxCompMBerr)); + "NS seed: totalFeed={} overheadTotal={} bottomsTotal={} boilup={} " + + "V[0]={} V[N-1]={} L[0]={} L[N-1]={} maxCompMBerr={}", + String.format("%.4f", totalFeed), String.format("%.4f", overheadTotal), + String.format("%.4f", bottomsTotal), String.format("%.4f", boilup), + String.format("%.4f", V[0]), String.format("%.4f", V[N - 1]), String.format("%.4f", L[0]), + String.format("%.4f", L[N - 1]), String.format("%.4e", maxCompMBerr)); } /** * Solve the column using the Bubble Point (BP) method (Wang-Henke, 1966). * *- * Decomposes the MESH equations into sequential subproblems: 1. Material balance: tridiagonal Thomas algorithm for - * each component 2. Summation: bubble point calculation for temperature on each tray 3. Energy: energy balance for - * vapor flow on each tray + * Decomposes the MESH equations into sequential subproblems: 1. Material balance: tridiagonal + * Thomas algorithm for each component 2. Summation: bubble point calculation for temperature on + * each tray 3. Energy: energy balance for vapor flow on each tray *
* * @return true if converged @@ -1640,31 +1672,31 @@ private boolean solveBubblePointMethod() { for (int iter = 0; iter < 80; iter++) { // Compute Wilson K-values at current T,P for (int j = 0; j < N; j++) { - double Pbar = P[j] / 1e5; - for (int i = 0; i < C; i++) { - K[j][i] = (Pc[i] / Pbar) * Math.exp(5.37 * (1.0 + omega[i]) * (1.0 - Tc[i] / T[j])); - K[j][i] = Math.max(K[j][i], 1e-20); - } - applyMurphreeEfficiencyToK(j); - // Update vapor flows from K-values - for (int i = 0; i < C; i++) { - double xi = liq[j][i] / Math.max(L[j], 1e-20); - vap[j][i] = K[j][i] * xi * V[j]; - } + double Pbar = P[j] / 1e5; + for (int i = 0; i < C; i++) { + K[j][i] = (Pc[i] / Pbar) * Math.exp(5.37 * (1.0 + omega[i]) * (1.0 - Tc[i] / T[j])); + K[j][i] = Math.max(K[j][i], 1e-20); + } + applyMurphreeEfficiencyToK(j); + // Update vapor flows from K-values + for (int i = 0; i < C; i++) { + double xi = liq[j][i] / Math.max(L[j], 1e-20); + vap[j][i] = K[j][i] * xi * V[j]; + } } // Step A: Solve tridiagonal material balance for each component for (int comp = 0; comp < C; comp++) { - solveTridiagonalForComponent(comp); + solveTridiagonalForComponent(comp); } // Step B: Update L totals for (int j = 0; j < N; j++) { - double sumL = 0; - for (int i = 0; i < C; i++) { - sumL += liq[j][i]; - } - L[j] = Math.max(sumL, 1e-20); + double sumL = 0; + for (int i = 0; i < C; i++) { + sumL += liq[j][i]; + } + L[j] = Math.max(sumL, 1e-20); } // Step C: T correction using analytical Wilson dK/dT @@ -1672,61 +1704,62 @@ private boolean solveBubblePointMethod() { // dK/dT = K * 5.37*(1+w)*Tc/T^2 double maxDeltaT = 0; for (int j = 0; j < N; j++) { - if (!Double.isNaN(fixedTemperature[j])) { - continue; - } - double Pbar = P[j] / 1e5; - double sumKx = 0; - double dsumKxdT = 0; - for (int i = 0; i < C; i++) { - double xi = liq[j][i] / Math.max(L[j], 1e-20); - double Ki = (Pc[i] / Pbar) * Math.exp(5.37 * (1.0 + omega[i]) * (1.0 - Tc[i] / T[j])); - double dKidT = Ki * 5.37 * (1.0 + omega[i]) * Tc[i] / (T[j] * T[j]); - sumKx += Ki * xi; - dsumKxdT += dKidT * xi; - } - if (Math.abs(dsumKxdT) > 1e-15) { - double deltaT = -(sumKx - 1.0) / dsumKxdT; - deltaT = Math.max(-50.0, Math.min(50.0, deltaT)); - maxDeltaT = Math.max(maxDeltaT, Math.abs(dampT * deltaT)); - T[j] += dampT * deltaT; - T[j] = Math.max(T[j], 100.0); - T[j] = Math.min(T[j], 1000.0); - } + if (!Double.isNaN(fixedTemperature[j])) { + continue; + } + double Pbar = P[j] / 1e5; + double sumKx = 0; + double dsumKxdT = 0; + for (int i = 0; i < C; i++) { + double xi = liq[j][i] / Math.max(L[j], 1e-20); + double Ki = (Pc[i] / Pbar) * Math.exp(5.37 * (1.0 + omega[i]) * (1.0 - Tc[i] / T[j])); + double dKidT = Ki * 5.37 * (1.0 + omega[i]) * Tc[i] / (T[j] * T[j]); + sumKx += Ki * xi; + dsumKxdT += dKidT * xi; + } + if (Math.abs(dsumKxdT) > 1e-15) { + double deltaT = -(sumKx - 1.0) / dsumKxdT; + deltaT = Math.max(-50.0, Math.min(50.0, deltaT)); + maxDeltaT = Math.max(maxDeltaT, Math.abs(dampT * deltaT)); + T[j] += dampT * deltaT; + T[j] = Math.max(T[j], 100.0); + T[j] = Math.min(T[j], 1000.0); + } } // Step E: V from sum-rates (only after initial T convergence) double maxDeltaV = 0; if (iter > 10 || maxDeltaT < 5.0) { - for (int j = 0; j < N; j++) { - double Pbar = P[j] / 1e5; - double sumKx = 0; - for (int i = 0; i < C; i++) { - double xi = liq[j][i] / Math.max(L[j], 1e-20); - double Ki = (Pc[i] / Pbar) * Math.exp(5.37 * (1.0 + omega[i]) * (1.0 - Tc[i] / T[j])); - sumKx += Ki * xi; - } - double newV = V[j] * sumKx; - newV = Math.max(newV, 1e-10); - double deltaV = Math.abs(newV - V[j]); - maxDeltaV = Math.max(maxDeltaV, deltaV); - V[j] = newV; - } - // Closure at the reboiler: prefer overall MB when T is pinned. - if (hasReboiler && useOverallMBClosure) { - L[0] = Math.max(totalFeedMolesField - V[N - 1], totalFeedMolesField * 0.001); - } else if (hasReboiler && boilupRatio > 0) { - V[0] = boilupRatio * L[0]; - } + for (int j = 0; j < N; j++) { + double Pbar = P[j] / 1e5; + double sumKx = 0; + for (int i = 0; i < C; i++) { + double xi = liq[j][i] / Math.max(L[j], 1e-20); + double Ki = (Pc[i] / Pbar) * Math.exp(5.37 * (1.0 + omega[i]) * (1.0 - Tc[i] / T[j])); + sumKx += Ki * xi; + } + double newV = V[j] * sumKx; + newV = Math.max(newV, 1e-10); + double deltaV = Math.abs(newV - V[j]); + maxDeltaV = Math.max(maxDeltaV, deltaV); + V[j] = newV; + } + // Closure at the reboiler: prefer overall MB when T is pinned. + if (hasReboiler && useOverallMBClosure) { + L[0] = Math.max(totalFeedMolesField - V[N - 1], totalFeedMolesField * 0.001); + } else if (hasReboiler && boilupRatio > 0) { + V[0] = boilupRatio * L[0]; + } } if (iter % 10 == 0) { - logger.debug("BP-Wilson iter {}: maxDeltaT={} maxDeltaV={}", iter, String.format("%.4f", maxDeltaT), - String.format("%.4f", maxDeltaV)); + logger.debug("BP-Wilson iter {}: maxDeltaT={} maxDeltaV={}", iter, + String.format("%.4f", maxDeltaT), String.format("%.4f", maxDeltaV)); } if (maxDeltaT < 0.1 && (maxDeltaV < 0.1 || iter <= 10)) { - logger.info("BP-Wilson converged at iter {}: maxDeltaT={}", iter, String.format("%.4f", maxDeltaT)); - break; + logger.info("BP-Wilson converged at iter {}: maxDeltaT={}", iter, + String.format("%.4f", maxDeltaT)); + break; } } @@ -1735,7 +1768,7 @@ private boolean solveBubblePointMethod() { // Here we use the same BP tridiagonal structure but with rigorous EOS K-values, // blending gradually from Wilson to EOS to avoid divergence. logger.info("BP phase 2: EOS K-value successive substitution. Reboiler T={} Top T={}", - String.format("%.2f", T[0] - 273.15), String.format("%.2f", T[N - 1] - 273.15)); + String.format("%.2f", T[0] - 273.15), String.format("%.2f", T[N - 1] - 273.15)); // Save Wilson solution as fallback double[][] wilsonLiq = new double[N][C]; @@ -1752,8 +1785,8 @@ private boolean solveBubblePointMethod() { for (int j = 0; j < N; j++) { double Pbar = P[j] / 1e5; for (int i = 0; i < C; i++) { - Kwilson[j][i] = (Pc[i] / Pbar) * Math.exp(5.37 * (1.0 + omega[i]) * (1.0 - Tc[i] / T[j])); - Kwilson[j][i] = Math.max(Kwilson[j][i], 1e-20); + Kwilson[j][i] = (Pc[i] / Pbar) * Math.exp(5.37 * (1.0 + omega[i]) * (1.0 - Tc[i] / T[j])); + Kwilson[j][i] = Math.max(Kwilson[j][i], 1e-20); } } @@ -1770,105 +1803,105 @@ private boolean solveBubblePointMethod() { for (int eosIter = 0; eosIter < maxEosIter; eosIter++) { if (System.nanoTime() - eosStart > maxEosTimeNs) { - logger.info("BP-EOS: time limit reached at iter {}", eosIter); - break; + logger.info("BP-EOS: time limit reached at iter {}", eosIter); + break; } // Compute EOS K-values with TPflash on each tray for (int j = 0; j < N; j++) { - double sumLiq = 0; - for (int i = 0; i < C; i++) { - sumLiq += liq[j][i]; - } - L[j] = Math.max(sumLiq, 1e-20); - - double[] x = new double[C]; - for (int i = 0; i < C; i++) { - x[i] = liq[j][i] / L[j]; - } - - // EOS K-values from TPflash - SystemInterface traySystem = referenceSystem.clone(); - traySystem.setTemperature(T[j]); - traySystem.setPressure(P[j] / 1e5); - traySystem.setTotalNumberOfMoles(1.0); - traySystem.setMolarComposition(x); - traySystem.setNumberOfPhases(2); - traySystem.init(0); - - ThermodynamicOperations ops = new ThermodynamicOperations(traySystem); - boolean eosOk = false; - try { - ops.TPflash(); - traySystem.init(2); - if (traySystem.getNumberOfPhases() >= 2) { - eosOk = true; - // Identify phases by density (lighter = vapor, heavier = liquid) - int vapIdx = 0; - int liqIdx = 1; - if (traySystem.getPhase(0).getDensity() > traySystem.getPhase(1).getDensity()) { - vapIdx = 1; - liqIdx = 0; - } - for (int i = 0; i < C; i++) { - double fugL = traySystem.getPhase(liqIdx).getComponent(i).getFugacityCoefficient(); - double fugV = traySystem.getPhase(vapIdx).getComponent(i).getFugacityCoefficient(); - K[j][i] = fugL / Math.max(fugV, 1e-30); - // Clamp extreme K-values to prevent divergence - K[j][i] = Math.max(K[j][i], 1e-15); - K[j][i] = Math.min(K[j][i], 1e15); - } - } - } catch (Exception e) { - // keep eosOk = false - } - - if (!eosOk) { - // Fall back to Wilson - double Pbar = P[j] / 1e5; - for (int i = 0; i < C; i++) { - K[j][i] = (Pc[i] / Pbar) * Math.exp(5.37 * (1.0 + omega[i]) * (1.0 - Tc[i] / T[j])); - K[j][i] = Math.max(K[j][i], 1e-20); - } - } - - // Apply Murphree-efficiency correction (Edmister K^eta proxy) so the - // simultaneous solve reflects any per-stage efficiency overrides. - applyMurphreeEfficiencyToK(j); - - // Compute actual vapor composition y[j] = K*x / sum(K*x) for correct enthalpy - double sumKxJ = 0; - for (int i = 0; i < C; i++) { - sumKxJ += K[j][i] * x[i]; - } - double[] yJ = new double[C]; - for (int i = 0; i < C; i++) { - yJ[i] = (sumKxJ > 1e-20) ? K[j][i] * x[i] / sumKxJ : x[i]; - } - - // Enthalpies at actual stream compositions (single-phase EOS evaluation) - hL[j] = computeSinglePhaseEnthalpy(x, T[j], P[j] / 1e5, false); - hV[j] = computeSinglePhaseEnthalpy(yJ, T[j], P[j] / 1e5, true); - - // Update vapor from K - for (int i = 0; i < C; i++) { - double xi = liq[j][i] / Math.max(L[j], 1e-20); - vap[j][i] = K[j][i] * xi * V[j]; - } + double sumLiq = 0; + for (int i = 0; i < C; i++) { + sumLiq += liq[j][i]; + } + L[j] = Math.max(sumLiq, 1e-20); + + double[] x = new double[C]; + for (int i = 0; i < C; i++) { + x[i] = liq[j][i] / L[j]; + } + + // EOS K-values from TPflash + SystemInterface traySystem = referenceSystem.clone(); + traySystem.setTemperature(T[j]); + traySystem.setPressure(P[j] / 1e5); + traySystem.setTotalNumberOfMoles(1.0); + traySystem.setMolarComposition(x); + traySystem.setNumberOfPhases(2); + traySystem.init(0); + + ThermodynamicOperations ops = new ThermodynamicOperations(traySystem); + boolean eosOk = false; + try { + ops.TPflash(); + traySystem.init(2); + if (traySystem.getNumberOfPhases() >= 2) { + eosOk = true; + // Identify phases by density (lighter = vapor, heavier = liquid) + int vapIdx = 0; + int liqIdx = 1; + if (traySystem.getPhase(0).getDensity() > traySystem.getPhase(1).getDensity()) { + vapIdx = 1; + liqIdx = 0; + } + for (int i = 0; i < C; i++) { + double fugL = traySystem.getPhase(liqIdx).getComponent(i).getFugacityCoefficient(); + double fugV = traySystem.getPhase(vapIdx).getComponent(i).getFugacityCoefficient(); + K[j][i] = fugL / Math.max(fugV, 1e-30); + // Clamp extreme K-values to prevent divergence + K[j][i] = Math.max(K[j][i], 1e-15); + K[j][i] = Math.min(K[j][i], 1e15); + } + } + } catch (Exception e) { + // keep eosOk = false + } + + if (!eosOk) { + // Fall back to Wilson + double Pbar = P[j] / 1e5; + for (int i = 0; i < C; i++) { + K[j][i] = (Pc[i] / Pbar) * Math.exp(5.37 * (1.0 + omega[i]) * (1.0 - Tc[i] / T[j])); + K[j][i] = Math.max(K[j][i], 1e-20); + } + } + + // Apply Murphree-efficiency correction (Edmister K^eta proxy) so the + // simultaneous solve reflects any per-stage efficiency overrides. + applyMurphreeEfficiencyToK(j); + + // Compute actual vapor composition y[j] = K*x / sum(K*x) for correct enthalpy + double sumKxJ = 0; + for (int i = 0; i < C; i++) { + sumKxJ += K[j][i] * x[i]; + } + double[] yJ = new double[C]; + for (int i = 0; i < C; i++) { + yJ[i] = (sumKxJ > 1e-20) ? K[j][i] * x[i] / sumKxJ : x[i]; + } + + // Enthalpies at actual stream compositions (single-phase EOS evaluation) + hL[j] = computeSinglePhaseEnthalpy(x, T[j], P[j] / 1e5, false); + hV[j] = computeSinglePhaseEnthalpy(yJ, T[j], P[j] / 1e5, true); + + // Update vapor from K + for (int i = 0; i < C; i++) { + double xi = liq[j][i] / Math.max(L[j], 1e-20); + vap[j][i] = K[j][i] * xi * V[j]; + } } // Step A: Solve tridiagonal material balance for each component for (int comp = 0; comp < C; comp++) { - solveTridiagonalForComponent(comp); + solveTridiagonalForComponent(comp); } // Step B: Update L totals for (int j = 0; j < N; j++) { - double sumL = 0; - for (int i = 0; i < C; i++) { - sumL += liq[j][i]; - } - L[j] = Math.max(sumL, 1e-20); + double sumL = 0; + for (int i = 0; i < C; i++) { + sumL += liq[j][i]; + } + L[j] = Math.max(sumL, 1e-20); } // Step C: T correction using numerical EOS dK/dT @@ -1876,86 +1909,86 @@ private boolean solveBubblePointMethod() { double maxDeltaT = 0; double dTpert = 0.1; // K for (int j = 0; j < N; j++) { - if (!Double.isNaN(fixedTemperature[j])) { - continue; - } - - // sumKx at current K (already computed above) - double sumKx = 0; - for (int i = 0; i < C; i++) { - double xi = liq[j][i] / Math.max(L[j], 1e-20); - sumKx += K[j][i] * xi; - } - - // Perturbed EOS K at T+dT - double[] x = new double[C]; - for (int i = 0; i < C; i++) { - x[i] = liq[j][i] / Math.max(L[j], 1e-20); - } - SystemInterface pertSystem = referenceSystem.clone(); - pertSystem.setTemperature(T[j] + dTpert); - pertSystem.setPressure(P[j] / 1e5); - pertSystem.setTotalNumberOfMoles(1.0); - pertSystem.setMolarComposition(x); - pertSystem.setNumberOfPhases(2); - pertSystem.init(0); - - ThermodynamicOperations pertOps = new ThermodynamicOperations(pertSystem); - double sumKxPert = 0; - boolean pertOk = false; - try { - pertOps.TPflash(); - pertSystem.init(2); - if (pertSystem.getNumberOfPhases() >= 2) { - pertOk = true; - // Identify phases by density - int vapIdxP = 0; - int liqIdxP = 1; - if (pertSystem.getPhase(0).getDensity() > pertSystem.getPhase(1).getDensity()) { - vapIdxP = 1; - liqIdxP = 0; - } - for (int i = 0; i < C; i++) { - double fugL = pertSystem.getPhase(liqIdxP).getComponent(i).getFugacityCoefficient(); - double fugV = pertSystem.getPhase(vapIdxP).getComponent(i).getFugacityCoefficient(); - double Kpert = fugL / Math.max(fugV, 1e-30); - Kpert = Math.max(Kpert, 1e-15); - Kpert = Math.min(Kpert, 1e15); - sumKxPert += Kpert * x[i]; - } - } - } catch (Exception e) { - // pertOk stays false - } - - if (pertOk) { - double dsumKxdT = (sumKxPert - sumKx) / dTpert; - if (Math.abs(dsumKxdT) > 1e-15) { - double deltaT = -(sumKx - 1.0) / dsumKxdT; - double eosDampT = 0.5; - deltaT = Math.max(-30.0, Math.min(30.0, deltaT)); - maxDeltaT = Math.max(maxDeltaT, Math.abs(eosDampT * deltaT)); - T[j] += eosDampT * deltaT; - T[j] = Math.max(T[j], 100.0); - T[j] = Math.min(T[j], 1000.0); - } - } else { - // Fall back to Wilson dK/dT - double Pbar = P[j] / 1e5; - double dsumKxdT = 0; - for (int i = 0; i < C; i++) { - double dKidT = K[j][i] * 5.37 * (1.0 + omega[i]) * Tc[i] / (T[j] * T[j]); - dsumKxdT += dKidT * x[i]; - } - if (Math.abs(dsumKxdT) > 1e-15) { - double deltaT = -(sumKx - 1.0) / dsumKxdT; - deltaT = Math.max(-20.0, Math.min(20.0, deltaT)); - maxDeltaT = Math.max(maxDeltaT, Math.abs(0.3 * deltaT)); - T[j] += 0.3 * deltaT; - T[j] = Math.max(T[j], 100.0); - T[j] = Math.min(T[j], 1000.0); - } - } + if (!Double.isNaN(fixedTemperature[j])) { + continue; + } + + // sumKx at current K (already computed above) + double sumKx = 0; + for (int i = 0; i < C; i++) { + double xi = liq[j][i] / Math.max(L[j], 1e-20); + sumKx += K[j][i] * xi; + } + + // Perturbed EOS K at T+dT + double[] x = new double[C]; + for (int i = 0; i < C; i++) { + x[i] = liq[j][i] / Math.max(L[j], 1e-20); + } + SystemInterface pertSystem = referenceSystem.clone(); + pertSystem.setTemperature(T[j] + dTpert); + pertSystem.setPressure(P[j] / 1e5); + pertSystem.setTotalNumberOfMoles(1.0); + pertSystem.setMolarComposition(x); + pertSystem.setNumberOfPhases(2); + pertSystem.init(0); + + ThermodynamicOperations pertOps = new ThermodynamicOperations(pertSystem); + double sumKxPert = 0; + boolean pertOk = false; + try { + pertOps.TPflash(); + pertSystem.init(2); + if (pertSystem.getNumberOfPhases() >= 2) { + pertOk = true; + // Identify phases by density + int vapIdxP = 0; + int liqIdxP = 1; + if (pertSystem.getPhase(0).getDensity() > pertSystem.getPhase(1).getDensity()) { + vapIdxP = 1; + liqIdxP = 0; + } + for (int i = 0; i < C; i++) { + double fugL = pertSystem.getPhase(liqIdxP).getComponent(i).getFugacityCoefficient(); + double fugV = pertSystem.getPhase(vapIdxP).getComponent(i).getFugacityCoefficient(); + double Kpert = fugL / Math.max(fugV, 1e-30); + Kpert = Math.max(Kpert, 1e-15); + Kpert = Math.min(Kpert, 1e15); + sumKxPert += Kpert * x[i]; + } + } + } catch (Exception e) { + // pertOk stays false + } + + if (pertOk) { + double dsumKxdT = (sumKxPert - sumKx) / dTpert; + if (Math.abs(dsumKxdT) > 1e-15) { + double deltaT = -(sumKx - 1.0) / dsumKxdT; + double eosDampT = 0.5; + deltaT = Math.max(-30.0, Math.min(30.0, deltaT)); + maxDeltaT = Math.max(maxDeltaT, Math.abs(eosDampT * deltaT)); + T[j] += eosDampT * deltaT; + T[j] = Math.max(T[j], 100.0); + T[j] = Math.min(T[j], 1000.0); + } + } else { + // Fall back to Wilson dK/dT + double Pbar = P[j] / 1e5; + double dsumKxdT = 0; + for (int i = 0; i < C; i++) { + double dKidT = K[j][i] * 5.37 * (1.0 + omega[i]) * Tc[i] / (T[j] * T[j]); + dsumKxdT += dKidT * x[i]; + } + if (Math.abs(dsumKxdT) > 1e-15) { + double deltaT = -(sumKx - 1.0) / dsumKxdT; + deltaT = Math.max(-20.0, Math.min(20.0, deltaT)); + maxDeltaT = Math.max(maxDeltaT, Math.abs(0.3 * deltaT)); + T[j] += 0.3 * deltaT; + T[j] = Math.max(T[j], 100.0); + T[j] = Math.min(T[j], 1000.0); + } + } } // Step E: V from energy balance (Wang-Henke method) @@ -1967,113 +2000,116 @@ private boolean solveBubblePointMethod() { double maxDeltaV = 0; double dampV = 0.5; for (int j = 0; j < N; j++) { - if (j == 0 && hasReboiler && useOverallMBClosure) { - // Reboiler: with T-spec and no explicit boilup, close via overall MB. - L[0] = Math.max(totalFeedMolesField - V[N - 1], totalFeedMolesField * 0.001); - continue; - } - if (j == 0 && hasReboiler && boilupRatio > 0) { - // Reboiler: V fixed by boilup specification - V[0] = boilupRatio * L[0]; - continue; - } - - double denominator = hV[j] - hL[j]; - if (Math.abs(denominator) < 1e-3) { - // hV ≈ hL means no phase split enthalpy difference — fall back to sum-rates - double sumKx = 0; - for (int i = 0; i < C; i++) { - double xi = liq[j][i] / Math.max(L[j], 1e-20); - sumKx += K[j][i] * xi; - } - double newV = V[j] * sumKx; - newV = Math.max(newV, 1e-10); - double deltaV = Math.abs(newV - V[j]); - maxDeltaV = Math.max(maxDeltaV, deltaV); - V[j] = V[j] + dampV * (newV - V[j]); - continue; - } - - // H_in from tray below (vapor) and tray above (liquid) - double numerator = 0; - if (j < N - 1) { - // Liquid from tray above: L_{j+1} * (hL_{j+1} - hL_j) - numerator += L[j + 1] * (hL[j + 1] - hL[j]); - } - if (j > 0) { - // Vapor from tray below enters with hV_{j-1}, already mixed - // The energy balance formulation for BP method: - // V_j * hV_j + L_j * hL_j = V_{j-1} * hV_{j-1} + L_{j+1} * hL_{j+1} + F - // Rearranging: V_j = [V_{j-1}*hV_{j-1} + L_{j+1}*hL_{j+1} + F - L_j*hL_j] / - // hV_j - // But L_j = V_{j-1} + L_{j+1} + F_j - V_j from total mass balance - // This creates a coupling. Standard BP uses a simpler form. - } - - // Feed enthalpy: F_liq * (hF_liq - hL_j) + F_vap * (hF_vap - hL_j) - numerator += feedLTotal[j] * (feedHL[j] - hL[j]); - numerator += feedVTotal[j] * (feedHV[j] - hL[j]); - - // Heat duty on tray (Q_j) - numerator += Q[j]; - - // Also add V_{j-1} * (hV_{j-1} - hL_j) to numerator - // This is the standard formulation: Energy balance gives - // V_j = [L_{j+1}*(hL_{j+1}-hL_j) + V_{j-1}*(hV_{j-1}-hL_j) + F*hF - F*hL_j + Q] - // / (hV_j - hL_j) - if (j > 0) { - numerator += V[j - 1] * (hV[j - 1] - hL[j]); - } - - double newV = numerator / denominator; - newV = Math.max(newV, 1e-10); - - double deltaV = Math.abs(newV - V[j]); - maxDeltaV = Math.max(maxDeltaV, deltaV); - V[j] = V[j] + dampV * (newV - V[j]); + if (j == 0 && hasReboiler && useOverallMBClosure) { + // Reboiler: with T-spec and no explicit boilup, close via overall MB. + L[0] = Math.max(totalFeedMolesField - V[N - 1], totalFeedMolesField * 0.001); + continue; + } + if (j == 0 && hasReboiler && boilupRatio > 0) { + // Reboiler: V fixed by boilup specification + V[0] = boilupRatio * L[0]; + continue; + } + + double denominator = hV[j] - hL[j]; + if (Math.abs(denominator) < 1e-3) { + // hV ≈ hL means no phase split enthalpy difference — fall back to sum-rates + double sumKx = 0; + for (int i = 0; i < C; i++) { + double xi = liq[j][i] / Math.max(L[j], 1e-20); + sumKx += K[j][i] * xi; + } + double newV = V[j] * sumKx; + newV = Math.max(newV, 1e-10); + double deltaV = Math.abs(newV - V[j]); + maxDeltaV = Math.max(maxDeltaV, deltaV); + V[j] = V[j] + dampV * (newV - V[j]); + continue; + } + + // H_in from tray below (vapor) and tray above (liquid) + double numerator = 0; + if (j < N - 1) { + // Liquid from tray above: L_{j+1} * (hL_{j+1} - hL_j) + numerator += L[j + 1] * (hL[j + 1] - hL[j]); + } + if (j > 0) { + // Vapor from tray below enters with hV_{j-1}, already mixed + // The energy balance formulation for BP method: + // V_j * hV_j + L_j * hL_j = V_{j-1} * hV_{j-1} + L_{j+1} * hL_{j+1} + F + // Rearranging: V_j = [V_{j-1}*hV_{j-1} + L_{j+1}*hL_{j+1} + F - L_j*hL_j] / + // hV_j + // But L_j = V_{j-1} + L_{j+1} + F_j - V_j from total mass balance + // This creates a coupling. Standard BP uses a simpler form. + } + + // Feed enthalpy: F_liq * (hF_liq - hL_j) + F_vap * (hF_vap - hL_j) + numerator += feedLTotal[j] * (feedHL[j] - hL[j]); + numerator += feedVTotal[j] * (feedHV[j] - hL[j]); + + // Heat duty on tray (Q_j) + numerator += Q[j]; + + // Also add V_{j-1} * (hV_{j-1} - hL_j) to numerator + // This is the standard formulation: Energy balance gives + // V_j = [L_{j+1}*(hL_{j+1}-hL_j) + V_{j-1}*(hV_{j-1}-hL_j) + F*hF - F*hL_j + Q] + // / (hV_j - hL_j) + if (j > 0) { + numerator += V[j - 1] * (hV[j - 1] - hL[j]); + } + + double newV = numerator / denominator; + newV = Math.max(newV, 1e-10); + + double deltaV = Math.abs(newV - V[j]); + maxDeltaV = Math.max(maxDeltaV, deltaV); + V[j] = V[j] + dampV * (newV - V[j]); } // Check mass balance and equilibrium error (sumKx deviation from 1.0) double mbErr = computeMassBalanceError(); double maxSumKxErr = 0; for (int j = 0; j < N; j++) { - if (!Double.isNaN(fixedTemperature[j])) { - continue; - } - double sumKx = 0; - for (int i = 0; i < C; i++) { - double xi = liq[j][i] / Math.max(L[j], 1e-20); - sumKx += K[j][i] * xi; - } - maxSumKxErr = Math.max(maxSumKxErr, Math.abs(sumKx - 1.0)); + if (!Double.isNaN(fixedTemperature[j])) { + continue; + } + double sumKx = 0; + for (int i = 0; i < C; i++) { + double xi = liq[j][i] / Math.max(L[j], 1e-20); + sumKx += K[j][i] * xi; + } + maxSumKxErr = Math.max(maxSumKxErr, Math.abs(sumKx - 1.0)); } if (eosIter % 5 == 0 || eosIter < 5) { - double eErr = computeMaxRelativeEnergyError(); - logger.info("BP-EOS iter {}: dT={} dV={} mbErr={}% energy={}% sumKxErr={} T[0]={} T[N-1]={}", eosIter, - String.format("%.2f", maxDeltaT), String.format("%.2f", maxDeltaV), String.format("%.4f", mbErr * 100), - String.format("%.2f", eErr * 100), String.format("%.6f", maxSumKxErr), String.format("%.1f", T[0] - 273.15), - String.format("%.1f", T[N - 1] - 273.15)); + double eErr = computeMaxRelativeEnergyError(); + logger.info( + "BP-EOS iter {}: dT={} dV={} mbErr={}% energy={}% sumKxErr={} T[0]={} T[N-1]={}", + eosIter, String.format("%.2f", maxDeltaT), String.format("%.2f", maxDeltaV), + String.format("%.4f", mbErr * 100), String.format("%.2f", eErr * 100), + String.format("%.6f", maxSumKxErr), String.format("%.1f", T[0] - 273.15), + String.format("%.1f", T[N - 1] - 273.15)); } // Track best solution if (mbErr < bestEosMassBalErr) { - bestEosMassBalErr = mbErr; - saveTrayState(bestEosLiq, bestEosT, bestEosV); + bestEosMassBalErr = mbErr; + saveTrayState(bestEosLiq, bestEosT, bestEosV); } // Check convergence — require both mass balance AND equilibrium satisfied if (maxDeltaT < 0.1 && maxDeltaV < 0.5 && mbErr < 0.005 && maxSumKxErr < 0.01) { - logger.info("BP-EOS converged at iter {}: massBalErr={}% sumKxErr={}", eosIter, - String.format("%.4f", mbErr * 100), String.format("%.6f", maxSumKxErr)); - break; + logger.info("BP-EOS converged at iter {}: massBalErr={}% sumKxErr={}", eosIter, + String.format("%.4f", mbErr * 100), String.format("%.6f", maxSumKxErr)); + break; } // Divergence detection: if mass balance gets much worse than Wilson, revert if (mbErr > 0.5) { - logger.warn("BP-EOS diverging (massBalErr={}%), reverting to best", String.format("%.2f", mbErr * 100)); - restoreTrayState(bestEosLiq, bestEosT, bestEosV); - break; + logger.warn("BP-EOS diverging (massBalErr={}%), reverting to best", + String.format("%.2f", mbErr * 100)); + restoreTrayState(bestEosLiq, bestEosT, bestEosV); + break; } } @@ -2083,7 +2119,8 @@ private boolean solveBubblePointMethod() { // Final EOS evaluation evaluateThermo(); - logger.info("BP-EOS complete: bestMassBalErr={}%", String.format("%.4f", bestEosMassBalErr * 100)); + logger.info("BP-EOS complete: bestMassBalErr={}%", + String.format("%.4f", bestEosMassBalErr * 100)); // Phase 3: Energy balance temperature correction (Option B) // DISABLED: Sequential BP→energy correction is unconditionally unstable for @@ -2101,16 +2138,17 @@ private boolean solveBubblePointMethod() { * Phase 3: PH-flash temperature correction for energy balance. * *- * After the BP method converges on material balance/equilibrium, tray temperatures may be off because the BP method - * only solves MESH equations without the E (energy balance). This method computes the enthalpy of all streams - * entering each tray, mixes them, then PH-flashes to find the energy-consistent temperature. The resulting K-values - * and flows are fed back to the tridiagonal solver, and the process iterates until the temperature profile - * stabilizes. + * After the BP method converges on material balance/equilibrium, tray temperatures may be off + * because the BP method only solves MESH equations without the E (energy balance). This method + * computes the enthalpy of all streams entering each tray, mixes them, then PH-flashes to find + * the energy-consistent temperature. The resulting K-values and flows are fed back to the + * tridiagonal solver, and the process iterates until the temperature profile stabilizes. *
*/ private void phaseThreePHflashCorrection() { - System.out.println("Phase 3: Newton-E T correction. T[0]=" + String.format("%.2f", T[0] - 273.15) + " T[N-1]=" - + String.format("%.2f", T[N - 1] - 273.15)); + System.out + .println("Phase 3: Newton-E T correction. T[0]=" + String.format("%.2f", T[0] - 273.15) + + " T[N-1]=" + String.format("%.2f", T[N - 1] - 273.15)); int maxIter = 40; double dampE = 0.3; @@ -2138,90 +2176,92 @@ private void phaseThreePHflashCorrection() { double maxEErr = 0; for (int j = 0; j < N; j++) { - maxEErr = Math.max(maxEErr, Math.abs(energyErr[j])); - if (!Double.isNaN(fixedTemperature[j])) { - continue; - } - - // Numerical dE/dT: perturb T[j], recompute, get derivative - double t0 = T[j]; - T[j] = t0 + pertDT; - evaluateThermoForTray(j); - double[] energyErrP = computeEnergyErrors(); - double dEdT = (energyErrP[j] - energyErr[j]) / pertDT; - T[j] = t0; // restore - evaluateThermoForTray(j); - - if (Math.abs(dEdT) < 1e-10) { - continue; - } - - double deltaT = -energyErr[j] / dEdT; - deltaT = Math.max(-maxClamp, Math.min(maxClamp, deltaT)); - deltaT *= dampE; - maxDeltaT = Math.max(maxDeltaT, Math.abs(deltaT)); - - if (iter == 0) { - System.out.println(" Tray " + j + ": T=" + String.format("%.1f", T[j] - 273.15) + " E=" - + String.format("%.0f", energyErr[j]) + " dE/dT=" + String.format("%.0f", dEdT) + " dT=" - + String.format("%.2f", deltaT)); - } - - T[j] += deltaT; - T[j] = Math.max(T[j], 200.0); - T[j] = Math.min(T[j], 800.0); + maxEErr = Math.max(maxEErr, Math.abs(energyErr[j])); + if (!Double.isNaN(fixedTemperature[j])) { + continue; + } + + // Numerical dE/dT: perturb T[j], recompute, get derivative + double t0 = T[j]; + T[j] = t0 + pertDT; + evaluateThermoForTray(j); + double[] energyErrP = computeEnergyErrors(); + double dEdT = (energyErrP[j] - energyErr[j]) / pertDT; + T[j] = t0; // restore + evaluateThermoForTray(j); + + if (Math.abs(dEdT) < 1e-10) { + continue; + } + + double deltaT = -energyErr[j] / dEdT; + deltaT = Math.max(-maxClamp, Math.min(maxClamp, deltaT)); + deltaT *= dampE; + maxDeltaT = Math.max(maxDeltaT, Math.abs(deltaT)); + + if (iter == 0) { + System.out.println(" Tray " + j + ": T=" + String.format("%.1f", T[j] - 273.15) + " E=" + + String.format("%.0f", energyErr[j]) + " dE/dT=" + String.format("%.0f", dEdT) + + " dT=" + String.format("%.2f", deltaT)); + } + + T[j] += deltaT; + T[j] = Math.max(T[j], 200.0); + T[j] = Math.min(T[j], 800.0); } // Inner BP loop: reconverge material balance at new temperatures evaluateThermo(); for (int inner = 0; inner < innerBP; inner++) { - for (int comp = 0; comp < C; comp++) { - solveTridiagonalForComponent(comp); - } - for (int j = 0; j < N; j++) { - double sumL = 0; - for (int i = 0; i < C; i++) { - sumL += liq[j][i]; - } - L[j] = Math.max(sumL, 1e-20); - } - for (int j = 0; j < N; j++) { - double sumKx = 0; - for (int i = 0; i < C; i++) { - double xi = liq[j][i] / Math.max(L[j], 1e-20); - sumKx += K[j][i] * xi; - } - V[j] = Math.max(V[j] * sumKx, 1e-10); - } - if (hasReboiler && useOverallMBClosure) { - L[0] = Math.max(totalFeedMolesField - V[N - 1], totalFeedMolesField * 0.001); - } else if (hasReboiler && boilupRatio > 0 && Double.isNaN(fixedTemperature[0])) { - V[0] = boilupRatio * L[0]; - } - evaluateThermo(); + for (int comp = 0; comp < C; comp++) { + solveTridiagonalForComponent(comp); + } + for (int j = 0; j < N; j++) { + double sumL = 0; + for (int i = 0; i < C; i++) { + sumL += liq[j][i]; + } + L[j] = Math.max(sumL, 1e-20); + } + for (int j = 0; j < N; j++) { + double sumKx = 0; + for (int i = 0; i < C; i++) { + double xi = liq[j][i] / Math.max(L[j], 1e-20); + sumKx += K[j][i] * xi; + } + V[j] = Math.max(V[j] * sumKx, 1e-10); + } + if (hasReboiler && useOverallMBClosure) { + L[0] = Math.max(totalFeedMolesField - V[N - 1], totalFeedMolesField * 0.001); + } else if (hasReboiler && boilupRatio > 0 && Double.isNaN(fixedTemperature[0])) { + V[0] = boilupRatio * L[0]; + } + evaluateThermo(); } double mbErr = computeMassBalanceError(); System.out.println("E-iter " + iter + ": maxDT=" + String.format("%.3f", maxDeltaT) + " maxE=" - + String.format("%.0f", maxEErr) + " mb=" + String.format("%.4f%%", mbErr * 100) + " T[0]=" - + String.format("%.1f", T[0] - 273.15) + " T[N-1]=" + String.format("%.1f", T[N - 1] - 273.15)); + + String.format("%.0f", maxEErr) + " mb=" + String.format("%.4f%%", mbErr * 100) + + " T[0]=" + String.format("%.1f", T[0] - 273.15) + " T[N-1]=" + + String.format("%.1f", T[N - 1] - 273.15)); if (mbErr < bestMbErr || (mbErr < 0.005 && maxDeltaT < 1.0)) { - bestMbErr = mbErr; - saveTrayState(bestLiq, bestT, bestV); + bestMbErr = mbErr; + saveTrayState(bestLiq, bestT, bestV); } if (maxDeltaT < 0.1 && mbErr < 0.005) { - System.out.println("Newton-E CONVERGED at iter " + iter); - break; + System.out.println("Newton-E CONVERGED at iter " + iter); + break; } if (mbErr > 1.0) { - System.out.println("Newton-E diverging (mb=" + String.format("%.1f%%", mbErr * 100) + "), reducing damping"); - restoreTrayState(bestLiq, bestT, bestV); - evaluateThermo(); - dampE *= 0.5; - maxClamp = Math.max(maxClamp * 0.5, 2.0); + System.out.println("Newton-E diverging (mb=" + String.format("%.1f%%", mbErr * 100) + + "), reducing damping"); + restoreTrayState(bestLiq, bestT, bestV); + evaluateThermo(); + dampE *= 0.5; + maxClamp = Math.max(maxClamp * 0.5, 2.0); } } @@ -2229,16 +2269,17 @@ private void phaseThreePHflashCorrection() { evaluateThermo(); System.out.println("Phase 3 done: T[0]=" + String.format("%.2f", T[0] - 273.15) + " T[N-1]=" - + String.format("%.2f", T[N - 1] - 273.15) + " mb=" + String.format("%.4f%%", bestMbErr * 100)); + + String.format("%.2f", T[N - 1] - 273.15) + " mb=" + + String.format("%.4f%%", bestMbErr * 100)); } /** * Sum-Rates (SR) energy balance correction phase. * *- * After the BP method converges on material balance, tray temperatures may be off because BP determines T from - * bubble-point (sum Kx = 1), which is inappropriate for wide-boiling / absorber-type columns. The SR method instead - * determines T from the energy balance: + * After the BP method converges on material balance, tray temperatures may be off because BP + * determines T from bubble-point (sum Kx = 1), which is inappropriate for wide-boiling / + * absorber-type columns. The SR method instead determines T from the energy balance: *
*- * Reference: Seader, Henley & Roper, "Separation Process Principles", Chapter 10.4 — Sum-Rates method for - * absorber/stripper columns. + * Reference: Seader, Henley & Roper, "Separation Process Principles", Chapter 10.4 — + * Sum-Rates method for absorber/stripper columns. *
*/ private void solveSumRatesPhase() { - System.out.println("[SR] Starting Sum-Rates energy correction. T[0]=" + String.format("%.1f", T[0] - 273.15) - + "C T[N-1]=" + String.format("%.1f", T[N - 1] - 273.15) + "C"); + System.out.println( + "[SR] Starting Sum-Rates energy correction. T[0]=" + String.format("%.1f", T[0] - 273.15) + + "C T[N-1]=" + String.format("%.1f", T[N - 1] - 273.15) + "C"); // Print feed enthalpy diagnostics for (int j = 0; j < N; j++) { double feedMolesJ = 0; for (int i = 0; i < C; i++) { - feedMolesJ += feedLiq[j][i] + feedVap[j][i]; + feedMolesJ += feedLiq[j][i] + feedVap[j][i]; } if (feedMolesJ > 1e-10) { - System.out.println("[SR-FEED] tray " + j + ": feedLTotal=" + String.format("%.1f", feedLTotal[j]) + " feedHL=" - + String.format("%.1f", feedHL[j]) + " feedVTotal=" + String.format("%.1f", feedVTotal[j]) + " feedHV=" - + String.format("%.1f", feedHV[j]) + " feedEnthalpy=" - + String.format("%.0f", feedLTotal[j] * feedHL[j] + feedVTotal[j] * feedHV[j])); + System.out.println("[SR-FEED] tray " + j + ": feedLTotal=" + + String.format("%.1f", feedLTotal[j]) + " feedHL=" + String.format("%.1f", feedHL[j]) + + " feedVTotal=" + String.format("%.1f", feedVTotal[j]) + " feedHV=" + + String.format("%.1f", feedHV[j]) + " feedEnthalpy=" + + String.format("%.0f", feedLTotal[j] * feedHL[j] + feedVTotal[j] * feedHV[j])); } } - logger.info("SR: starting Sum-Rates energy correction. T[0]={} T[N-1]={}", String.format("%.1f", T[0] - 273.15), - String.format("%.1f", T[N - 1] - 273.15)); + logger.info("SR: starting Sum-Rates energy correction. T[0]={} T[N-1]={}", + String.format("%.1f", T[0] - 273.15), String.format("%.1f", T[N - 1] - 273.15)); // Save BP solution as fallback double[][] bpLiq = new double[N][C]; @@ -2300,17 +2343,17 @@ private void solveSumRatesPhase() { double maxTrayTemp = 0.0; for (int j = 0; j < N; j++) { if (!Double.isNaN(fixedTemperature[j])) { - maxTrayTemp = Math.max(maxTrayTemp, fixedTemperature[j]); + maxTrayTemp = Math.max(maxTrayTemp, fixedTemperature[j]); } double feedMoles = 0; for (int i = 0; i < C; i++) { - feedMoles += feedLiq[j][i] + feedVap[j][i]; + feedMoles += feedLiq[j][i] + feedVap[j][i]; } if (feedMoles > 1e-10) { - // Use feed enthalpy to estimate feed temperature - // For now, use the BP starting temperatures as bounds - minTrayTemp = Math.min(minTrayTemp, bpT[j]); - maxTrayTemp = Math.max(maxTrayTemp, bpT[j]); + // Use feed enthalpy to estimate feed temperature + // For now, use the BP starting temperatures as bounds + minTrayTemp = Math.min(minTrayTemp, bpT[j]); + maxTrayTemp = Math.max(maxTrayTemp, bpT[j]); } } // Add margins @@ -2321,7 +2364,7 @@ private void solveSumRatesPhase() { double bpBotT = bpT[0]; minTrayTemp = Math.max(bpTopT - 30.0, 200.0); logger.info("SR: T bounds: min={}C max={}C", String.format("%.1f", minTrayTemp - 273.15), - String.format("%.1f", maxTrayTemp - 273.15)); + String.format("%.1f", maxTrayTemp - 273.15)); for (int iter = 0; iter < maxIter; iter++) { // Step 1: Update K-values and enthalpies at current T, x @@ -2329,7 +2372,7 @@ private void solveSumRatesPhase() { // Step 2: Tridiagonal M-solve for each component (BP-style) for (int comp = 0; comp < C; comp++) { - solveTridiagonalForComponent(comp); + solveTridiagonalForComponent(comp); } // Step 3: Proper Sum-Rates L/V update. @@ -2349,11 +2392,11 @@ private void solveSumRatesPhase() { double[] newV = new double[N]; double srLVDamp = 0.6; // blending factor for L/V updates for (int j = 0; j < N; j++) { - double sumL = 0; - for (int i = 0; i < C; i++) { - sumL += liq[j][i]; - } - newL[j] = Math.max(sumL, 1e-20); + double sumL = 0; + for (int i = 0; i < C; i++) { + sumL += liq[j][i]; + } + newL[j] = Math.max(sumL, 1e-20); } // Note: do NOT anchor newL[0] from overall-MB. // M-equations are component-conservative; sum_i gives newL[j] that @@ -2361,36 +2404,37 @@ private void solveSumRatesPhase() { // (totalFeed - V[N-1]) creates a conflict that prevents the cascade // from converging (forces newV[N-1] == V_curr[N-1]). if (hasReboiler && boilupRatio > 0) { - // V[0] = boilupRatio * L[0] gets enforced below by cascade + // V[0] = boilupRatio * L[0] gets enforced below by cascade } // Reboiler vapor anchor: V[0] = L[1] + feed[0] - L[0] newV[0] = Math.max(newL[1] + feedLTotal[0] + feedVTotal[0] - newL[0], 1e-10); // Cascade up: V[j] = V[j-1] + L[j+1] - L[j] + feed[j], j=1..N-2 for (int j = 1; j < N - 1; j++) { - double netFeed = feedLTotal[j] + feedVTotal[j]; - newV[j] = Math.max(newV[j - 1] + newL[j + 1] - newL[j] + netFeed, 1e-10); + double netFeed = feedLTotal[j] + feedVTotal[j]; + newV[j] = Math.max(newV[j - 1] + newL[j + 1] - newL[j] + netFeed, 1e-10); } // Top: V[N-1] = V[N-2] + feed[N-1] - L[N-1] (no L[N]) - newV[N - 1] = Math.max(newV[N - 2] + feedLTotal[N - 1] + feedVTotal[N - 1] - newL[N - 1], 1e-10); + newV[N - 1] = + Math.max(newV[N - 2] + feedLTotal[N - 1] + feedVTotal[N - 1] - newL[N - 1], 1e-10); // Blend with current to damp the change (stability) for (int j = 0; j < N; j++) { - double blendedL = (1.0 - srLVDamp) * L[j] + srLVDamp * newL[j]; - double scale = blendedL / Math.max(L[j], 1e-20); - L[j] = Math.max(blendedL, 1e-20); - // Scale component liquid flows to match new L[j] - for (int i = 0; i < C; i++) { - liq[j][i] *= scale; - } - V[j] = Math.max((1.0 - srLVDamp) * V[j] + srLVDamp * newV[j], 1e-10); + double blendedL = (1.0 - srLVDamp) * L[j] + srLVDamp * newL[j]; + double scale = blendedL / Math.max(L[j], 1e-20); + L[j] = Math.max(blendedL, 1e-20); + // Scale component liquid flows to match new L[j] + for (int i = 0; i < C; i++) { + liq[j][i] *= scale; + } + V[j] = Math.max((1.0 - srLVDamp) * V[j] + srLVDamp * newV[j], 1e-10); } // Update vapor compositions for (int j = 0; j < N; j++) { - for (int i = 0; i < C; i++) { - double xi = liq[j][i] / Math.max(L[j], 1e-20); - vap[j][i] = K[j][i] * xi * V[j]; - } + for (int i = 0; i < C; i++) { + double xi = liq[j][i] / Math.max(L[j], 1e-20); + vap[j][i] = K[j][i] * xi * V[j]; + } } // Step 4: Refresh enthalpies at updated compositions @@ -2402,65 +2446,66 @@ private void solveSumRatesPhase() { double maxAbsEErr = 0; for (int j = 0; j < N; j++) { - maxAbsEErr = Math.max(maxAbsEErr, Math.abs(energyErr[j])); - - if (!Double.isNaN(fixedTemperature[j])) { - continue; // skip fixed-T trays (reboiler) - } - - // Numerical dE/dT by perturbation - double t0 = T[j]; - T[j] = t0 + pertDT; - evaluateThermoForTray(j); - double[] energyErrP = computeEnergyErrors(); - double dEdT = (energyErrP[j] - energyErr[j]) / pertDT; - T[j] = t0; - evaluateThermoForTray(j); // restore - - if (Math.abs(dEdT) < 1e-6) { - if (iter == 0) { - System.out - .println("[SR-DIAG] tray " + j + ": dEdT too small (" + String.format("%.6f", dEdT) + "), skipping"); - } - continue; - } - - double rawDeltaT = -energyErr[j] / dEdT; - - // Diagnostic: print full details on first iteration - if (iter == 0) { - double hOutJ = V[j] * hV[j] + L[j] * hL[j]; - double hInJ = 0; - if (j > 0) { - hInJ += V[j - 1] * hV[j - 1]; - } - if (j < N - 1) { - hInJ += L[j + 1] * hL[j + 1]; - } - double feedH = feedLTotal[j] * feedHL[j] + feedVTotal[j] * feedHV[j]; - double hInTotal = hInJ + feedH; - System.out.println("[SR-DIAG] tray " + j + ": T=" + String.format("%.1fC", T[j] - 273.15) + " hV=" - + String.format("%.1f", hV[j]) + " hL=" + String.format("%.1f", hL[j]) + " V=" - + String.format("%.1f", V[j]) + " L=" + String.format("%.1f", L[j]) + " Hout=" - + String.format("%.0f", hOutJ) + " Hin(noFeed)=" + String.format("%.0f", hInJ) + " feedH=" - + String.format("%.0f", feedH) + " Hin(total)=" + String.format("%.0f", hInTotal) + " Ej=" - + String.format("%.0f", energyErr[j]) + " dEdT=" + String.format("%.1f", dEdT) + " rawDT=" - + String.format("%.2f", rawDeltaT)); - } - - double deltaT = Math.max(-maxClampT, Math.min(maxClampT, rawDeltaT)); - deltaT *= dampT; - maxDeltaT = Math.max(maxDeltaT, Math.abs(deltaT)); - - T[j] += deltaT; - T[j] = Math.max(T[j], minTrayTemp); - T[j] = Math.min(T[j], maxTrayTemp); + maxAbsEErr = Math.max(maxAbsEErr, Math.abs(energyErr[j])); + + if (!Double.isNaN(fixedTemperature[j])) { + continue; // skip fixed-T trays (reboiler) + } + + // Numerical dE/dT by perturbation + double t0 = T[j]; + T[j] = t0 + pertDT; + evaluateThermoForTray(j); + double[] energyErrP = computeEnergyErrors(); + double dEdT = (energyErrP[j] - energyErr[j]) / pertDT; + T[j] = t0; + evaluateThermoForTray(j); // restore + + if (Math.abs(dEdT) < 1e-6) { + if (iter == 0) { + System.out.println("[SR-DIAG] tray " + j + ": dEdT too small (" + + String.format("%.6f", dEdT) + "), skipping"); + } + continue; + } + + double rawDeltaT = -energyErr[j] / dEdT; + + // Diagnostic: print full details on first iteration + if (iter == 0) { + double hOutJ = V[j] * hV[j] + L[j] * hL[j]; + double hInJ = 0; + if (j > 0) { + hInJ += V[j - 1] * hV[j - 1]; + } + if (j < N - 1) { + hInJ += L[j + 1] * hL[j + 1]; + } + double feedH = feedLTotal[j] * feedHL[j] + feedVTotal[j] * feedHV[j]; + double hInTotal = hInJ + feedH; + System.out.println("[SR-DIAG] tray " + j + ": T=" + String.format("%.1fC", T[j] - 273.15) + + " hV=" + String.format("%.1f", hV[j]) + " hL=" + String.format("%.1f", hL[j]) + + " V=" + String.format("%.1f", V[j]) + " L=" + String.format("%.1f", L[j]) + " Hout=" + + String.format("%.0f", hOutJ) + " Hin(noFeed)=" + String.format("%.0f", hInJ) + + " feedH=" + String.format("%.0f", feedH) + " Hin(total)=" + + String.format("%.0f", hInTotal) + " Ej=" + String.format("%.0f", energyErr[j]) + + " dEdT=" + String.format("%.1f", dEdT) + " rawDT=" + + String.format("%.2f", rawDeltaT)); + } + + double deltaT = Math.max(-maxClampT, Math.min(maxClampT, rawDeltaT)); + deltaT *= dampT; + maxDeltaT = Math.max(maxDeltaT, Math.abs(deltaT)); + + T[j] += deltaT; + T[j] = Math.max(T[j], minTrayTemp); + T[j] = Math.min(T[j], maxTrayTemp); } // Adaptive damping: increase damping if making progress steadily if (iter > 20 && maxDeltaT < maxClampT * 0.5) { - dampT = Math.min(dampT * 1.05, 0.5); - maxClampT = Math.min(maxClampT * 1.05, 8.0); + dampT = Math.min(dampT * 1.05, 0.5); + maxClampT = Math.min(maxClampT * 1.05, 8.0); } // Check convergence @@ -2468,43 +2513,45 @@ private void solveSumRatesPhase() { double eErr = computeMaxRelativeEnergyError(); if (iter % 10 == 0 || iter < 5) { - System.out.println("[SR] iter " + iter + ": dT=" + String.format("%.3f", maxDeltaT) + " mb=" - + String.format("%.4f%%", mbErr * 100) + " energy=" + String.format("%.1f%%", eErr * 100) + " T[0]=" - + String.format("%.1f", T[0] - 273.15) + " T[top]=" + String.format("%.1f", T[N - 1] - 273.15) + " damp=" - + String.format("%.3f", dampT)); - logger.info("SR iter {}: maxDT={} mbErr={}% energy={}% T[0]={} T[N-1]={} damp={}", iter, - String.format("%.3f", maxDeltaT), String.format("%.4f", mbErr * 100), String.format("%.2f", eErr * 100), - String.format("%.1f", T[0] - 273.15), String.format("%.1f", T[N - 1] - 273.15), - String.format("%.3f", dampT)); + System.out.println("[SR] iter " + iter + ": dT=" + String.format("%.3f", maxDeltaT) + " mb=" + + String.format("%.4f%%", mbErr * 100) + " energy=" + + String.format("%.1f%%", eErr * 100) + " T[0]=" + String.format("%.1f", T[0] - 273.15) + + " T[top]=" + String.format("%.1f", T[N - 1] - 273.15) + " damp=" + + String.format("%.3f", dampT)); + logger.info("SR iter {}: maxDT={} mbErr={}% energy={}% T[0]={} T[N-1]={} damp={}", iter, + String.format("%.3f", maxDeltaT), String.format("%.4f", mbErr * 100), + String.format("%.2f", eErr * 100), String.format("%.1f", T[0] - 273.15), + String.format("%.1f", T[N - 1] - 273.15), String.format("%.3f", dampT)); } // Track best solution (minimize energy error while keeping mass OK) if (eErr < bestEnergyErr || (mbErr < 0.01 && eErr < bestEnergyErr * 1.05)) { - bestEnergyErr = eErr; - bestMbErr = mbErr; - saveTrayState(bestLiq, bestT, bestV); + bestEnergyErr = eErr; + bestMbErr = mbErr; + saveTrayState(bestLiq, bestT, bestV); } // Convergence: T stable and mass balance acceptable if (maxDeltaT < 0.05 && mbErr < 0.01) { - logger.info("SR converged at iter {}: mbErr={}% energy={}%", iter, String.format("%.4f", mbErr * 100), - String.format("%.2f", eErr * 100)); - break; + logger.info("SR converged at iter {}: mbErr={}% energy={}%", iter, + String.format("%.4f", mbErr * 100), String.format("%.2f", eErr * 100)); + break; } // Divergence check: if mass balance deteriorates badly, reduce damping if (mbErr > 5.0) { - System.out - .println("[SR] mass balance degraded to " + String.format("%.1f%%", mbErr * 100) + " — reducing damping"); - logger.warn("SR: mass balance degraded to {}%, reducing damping", String.format("%.1f", mbErr * 100)); - restoreTrayState(bestLiq, bestT, bestV); - evaluateThermo(); - dampT *= 0.5; - maxClampT = Math.max(maxClampT * 0.5, 1.0); - if (dampT < 0.01) { - logger.info("SR: damping too low ({} ), stopping", String.format("%.3f", dampT)); - break; - } + System.out.println("[SR] mass balance degraded to " + String.format("%.1f%%", mbErr * 100) + + " — reducing damping"); + logger.warn("SR: mass balance degraded to {}%, reducing damping", + String.format("%.1f", mbErr * 100)); + restoreTrayState(bestLiq, bestT, bestV); + evaluateThermo(); + dampT *= 0.5; + maxClampT = Math.max(maxClampT * 0.5, 1.0); + if (dampT < 0.01) { + logger.info("SR: damping too low ({} ), stopping", String.format("%.3f", dampT)); + break; + } } } @@ -2514,12 +2561,12 @@ private void solveSumRatesPhase() { double finalMb = computeMassBalanceError(); double finalE = computeMaxRelativeEnergyError(); - System.out.println( - "[SR] Done: mb=" + String.format("%.4f%%", finalMb * 100) + " energy=" + String.format("%.1f%%", finalE * 100) - + " T[0]=" + String.format("%.1f", T[0] - 273.15) + " T[top]=" + String.format("%.1f", T[N - 1] - 273.15)); - logger.info("SR Phase done: mbErr={}% energy={}% T[0]={} T[N-1]={}", String.format("%.4f", finalMb * 100), - String.format("%.2f", finalE * 100), String.format("%.1f", T[0] - 273.15), - String.format("%.1f", T[N - 1] - 273.15)); + System.out.println("[SR] Done: mb=" + String.format("%.4f%%", finalMb * 100) + " energy=" + + String.format("%.1f%%", finalE * 100) + " T[0]=" + String.format("%.1f", T[0] - 273.15) + + " T[top]=" + String.format("%.1f", T[N - 1] - 273.15)); + logger.info("SR Phase done: mbErr={}% energy={}% T[0]={} T[N-1]={}", + String.format("%.4f", finalMb * 100), String.format("%.2f", finalE * 100), + String.format("%.1f", T[0] - 273.15), String.format("%.1f", T[N - 1] - 273.15)); // If SR solution is worse than BP in both metrics, revert to BP if (finalMb > bpMbErr * 5 && finalE > bpEnergyErr) { @@ -2534,8 +2581,8 @@ private void solveSumRatesPhase() { * Compute the maximum relative energy balance error across all non-fixed trays. * *- * The relative error for each tray is |E_j| / max(|H_out_j|, |H_in_j|). This gives a dimensionless metric comparable - * to the mass balance error fraction. + * The relative error for each tray is |E_j| / max(|H_out_j|, |H_in_j|). This gives a + * dimensionless metric comparable to the mass balance error fraction. *
* * @return maximum relative energy error (0.0 = perfect, 1.0 = 100% imbalance) @@ -2545,20 +2592,20 @@ private double computeMaxRelativeEnergyError() { double maxRelErr = 0; for (int j = 0; j < N; j++) { if (!Double.isNaN(fixedTemperature[j])) { - continue; // skip fixed-T trays (reboiler) — they have a duty + continue; // skip fixed-T trays (reboiler) — they have a duty } double hOut = Math.abs(V[j] * hV[j] + L[j] * hL[j]); double hIn = 0; if (j > 0) { - hIn += Math.abs(V[j - 1] * hV[j - 1]); + hIn += Math.abs(V[j - 1] * hV[j - 1]); } if (j < N - 1) { - hIn += Math.abs(L[j + 1] * hL[j + 1]); + hIn += Math.abs(L[j + 1] * hL[j + 1]); } double scale = Math.max(hOut, hIn); if (scale > 1e-10) { - double relErr = Math.abs(eErr[j]) / scale; - maxRelErr = Math.max(maxRelErr, relErr); + double relErr = Math.abs(eErr[j]) / scale; + maxRelErr = Math.max(maxRelErr, relErr); } } return maxRelErr; @@ -2568,8 +2615,8 @@ private double computeMaxRelativeEnergyError() { * Compute energy balance error for each tray. * *- * E_j = H_out_j - H_in_j where H_out_j = V[j]*hV[j] + L[j]*hL[j] and H_in_j = V[j-1]*hV[j-1] + L[j+1]*hL[j+1] + - * feedEnthalpy[j]. + * E_j = H_out_j - H_in_j where H_out_j = V[j]*hV[j] + L[j]*hL[j] and H_in_j = V[j-1]*hV[j-1] + + * L[j+1]*hL[j+1] + feedEnthalpy[j]. *
* * @return array of energy errors per tray in J @@ -2580,18 +2627,18 @@ private double[] computeEnergyErrors() { double hOut = V[j] * hV[j] + L[j] * hL[j]; double hIn = 0; if (j > 0) { - hIn += V[j - 1] * hV[j - 1]; + hIn += V[j - 1] * hV[j - 1]; } if (j < N - 1) { - hIn += L[j + 1] * hL[j + 1]; + hIn += L[j + 1] * hL[j + 1]; } // Feed enthalpy double feedMolesJ = 0; for (int i = 0; i < C; i++) { - feedMolesJ += feedLiq[j][i] + feedVap[j][i]; + feedMolesJ += feedLiq[j][i] + feedVap[j][i]; } if (feedMolesJ > 1e-10) { - hIn += feedLTotal[j] * feedHL[j] + feedVTotal[j] * feedHV[j]; + hIn += feedLTotal[j] * feedHL[j] + feedVTotal[j] * feedHV[j]; } eErr[j] = hOut - hIn; } @@ -2602,8 +2649,8 @@ private double[] computeEnergyErrors() { * Solve the tridiagonal material balance for a single component. * *- * For component i, the material balance on tray j gives: a_j * l_{i,j-1} + b_j * l_{i,j} + c_j * l_{i,j+1} = d_j - * where a_j = -K_{i,j-1}*V_{j-1}/L_{j-1}, b_j = 1 + K_{i,j}*V_j/L_j, c_j = -1 + * For component i, the material balance on tray j gives: a_j * l_{i,j-1} + b_j * l_{i,j} + c_j * + * l_{i,j+1} = d_j where a_j = -K_{i,j-1}*V_{j-1}/L_{j-1}, b_j = 1 + K_{i,j}*V_j/L_j, c_j = -1 *
* * @param comp component index @@ -2629,7 +2676,7 @@ private void solveTridiagonalForComponent(int comp) { for (int j = 1; j < N; j++) { double m = b[j] - a[j] * cp[j - 1]; if (Math.abs(m) < 1e-30) { - m = 1e-30; + m = 1e-30; } cp[j] = c[j] / m; dp[j] = (d[j] - a[j] * dp[j - 1]) / m; @@ -2676,15 +2723,15 @@ private double solveBubblePointTemperature(int j) { double fMid = sumKxWilson(x, Tmid, P[j]) - 1.0; if (Math.abs(fMid) < 1e-8 || (Thigh - Tlow) < 0.001) { - return Tmid; + return Tmid; } if (fMid * fLow < 0) { - Thigh = Tmid; - fHigh = fMid; + Thigh = Tmid; + fHigh = fMid; } else { - Tlow = Tmid; - fLow = fMid; + Tlow = Tmid; + fLow = fMid; } } @@ -2728,12 +2775,13 @@ private double sumKxWilson(double[] x, double temp, double press) { * Variable ordering per tray: [l_{0,j}, l_{1,j}, ..., l_{C-1,j}, T_j, V_j] * *- * Material balance for component i on tray j: M_{i,j} = l_{i,j}(1 + s_{i,j}) - l_{i,j-1} - v_{i,j+1} - f_{i,j} = 0 - * where s_{i,j} = K_{i,j} * V_j / L_j is the stripping factor, and v_{i,j} = K_{i,j} * l_{i,j} * V_j / L_j + * Material balance for component i on tray j: M_{i,j} = l_{i,j}(1 + s_{i,j}) - l_{i,j-1} - + * v_{i,j+1} - f_{i,j} = 0 where s_{i,j} = K_{i,j} * V_j / L_j is the stripping factor, and + * v_{i,j} = K_{i,j} * l_{i,j} * V_j / L_j * *
- * Energy balance for tray j: H_j = L_j*h_L_j + V_j*h_V_j - L_{j-1}*h_L_{j-1} - V_{j+1}*h_V_{j+1} - F_L_j*h_FL_j - - * F_V_j*h_FV_j - Q_j = 0 + * Energy balance for tray j: H_j = L_j*h_L_j + V_j*h_V_j - L_{j-1}*h_L_{j-1} - V_{j+1}*h_V_{j+1} + * - F_L_j*h_FL_j - F_V_j*h_FV_j - Q_j = 0 * *
* Summation: S_j = sum_i(y_{i,j}) - 1 = sum_i(K_{i,j}*x_{i,j}) - 1 = 0 @@ -2751,58 +2799,58 @@ private double[] computeResidual() { // Material balances: C equations for (int i = 0; i < C; i++) { - double Mij = liq[j][i] + vap[j][i]; // leaving tray j + double Mij = liq[j][i] + vap[j][i]; // leaving tray j - // Liquid from tray above (j+1) - if (j < N - 1) { - Mij -= liq[j + 1][i]; - } + // Liquid from tray above (j+1) + if (j < N - 1) { + Mij -= liq[j + 1][i]; + } - // Vapor from tray below (j-1) - if (j > 0) { - Mij -= vap[j - 1][i]; - } + // Vapor from tray below (j-1) + if (j > 0) { + Mij -= vap[j - 1][i]; + } - // Feed - Mij -= feedLiq[j][i] + feedVap[j][i]; + // Feed + Mij -= feedLiq[j][i] + feedVap[j][i]; - F[base + i] = Mij / flowScale; + F[base + i] = Mij / flowScale; } // Energy balance (or fixed temperature specification) if (!Double.isNaN(fixedTemperature[j])) { - // Fixed temperature: residual is T_j - T_spec - F[base + C] = (T[j] - fixedTemperature[j]) / tempScale; + // Fixed temperature: residual is T_j - T_spec + F[base + C] = (T[j] - fixedTemperature[j]) / tempScale; } else { - double Hj = Lj * hL[j] + V[j] * hV[j]; + double Hj = Lj * hL[j] + V[j] * hV[j]; - if (j < N - 1) { - Hj -= L[j + 1] * hL[j + 1]; - } - if (j > 0) { - Hj -= V[j - 1] * hV[j - 1]; - } + if (j < N - 1) { + Hj -= L[j + 1] * hL[j + 1]; + } + if (j > 0) { + Hj -= V[j - 1] * hV[j - 1]; + } - // Feed enthalpies - Hj -= feedLTotal[j] * feedHL[j] + feedVTotal[j] * feedHV[j]; + // Feed enthalpies + Hj -= feedLTotal[j] * feedHL[j] + feedVTotal[j] * feedHV[j]; - // Heat duty - Hj -= Q[j]; + // Heat duty + Hj -= Q[j]; - // Scale energy equation: total tray throughput * latent heat gives the - // characteristic energy magnitude. This brings H residuals to ~O(1) - // consistent with scaled material balances. - double trayFlow = Math.max(Lj + V[j], flowScale); - double latentHeat = Math.max(Math.abs(hV[j] - hL[j]), 1e3); - double energyScale = trayFlow * latentHeat; - F[base + C] = Hj / energyScale; + // Scale energy equation: total tray throughput * latent heat gives the + // characteristic energy magnitude. This brings H residuals to ~O(1) + // consistent with scaled material balances. + double trayFlow = Math.max(Lj + V[j], flowScale); + double latentHeat = Math.max(Math.abs(hV[j] - hL[j]), 1e3); + double energyScale = trayFlow * latentHeat; + F[base + C] = Hj / energyScale; } // Summation equation: sum(K_{i,j} * x_{i,j}) - 1 = 0 double sumKx = 0; for (int i = 0; i < C; i++) { - double xi = liq[j][i] / Math.max(Lj, 1e-20); - sumKx += K[j][i] * xi; + double xi = liq[j][i] / Math.max(Lj, 1e-20); + sumKx += K[j][i] * xi; } F[base + C + 1] = sumKx - 1.0; } @@ -2814,9 +2862,10 @@ private double[] computeResidual() { * Compute the Jacobian matrix numerically using finite differences. * *
- * The Jacobian has block-tridiagonal structure. Only entries in the tri-diagonal bands are computed. For variable k - * on tray jj, we compute d(residual_j)/d(var_{jj,k}) for j in {jj-1, jj, jj+1}. After perturbing a variable on tray - * jj, only tray jj's thermo is re-evaluated (K-values, enthalpies depend only on local T and x). + * The Jacobian has block-tridiagonal structure. Only entries in the tri-diagonal bands are + * computed. For variable k on tray jj, we compute d(residual_j)/d(var_{jj,k}) for j in {jj-1, jj, + * jj+1}. After perturbing a variable on tray jj, only tray jj's thermo is re-evaluated (K-values, + * enthalpies depend only on local T and x). *
* * @param F0 current residual vector @@ -2830,32 +2879,32 @@ private double[][] computeJacobian(double[] F0) { for (int jj = 0; jj < N; jj++) { for (int k = 0; k < varsPerTray; k++) { - int varIdx = jj * varsPerTray + k; + int varIdx = jj * varsPerTray + k; - // Save original value - double origVal = getVariable(jj, k); - double h = Math.max(Math.abs(origVal) * pertSize, minPert); + // Save original value + double origVal = getVariable(jj, k); + double h = Math.max(Math.abs(origVal) * pertSize, minPert); - // Perturb - setVariable(jj, k, origVal + h); + // Perturb + setVariable(jj, k, origVal + h); - // Re-evaluate thermo ONLY for the tray whose variable changed - evaluateThermoForTray(jj); + // Re-evaluate thermo ONLY for the tray whose variable changed + evaluateThermoForTray(jj); - // Compute perturbed residuals for affected trays (j-1, j, j+1) - int jStart = Math.max(0, jj - 1); - int jEnd = Math.min(N - 1, jj + 1); - for (int j = jStart; j <= jEnd; j++) { - double[] Fpert = computeResidualForTray(j); - int rowBase = j * varsPerTray; - for (int eq = 0; eq < varsPerTray; eq++) { - J[rowBase + eq][varIdx] = (Fpert[eq] - F0[rowBase + eq]) / h; - } - } + // Compute perturbed residuals for affected trays (j-1, j, j+1) + int jStart = Math.max(0, jj - 1); + int jEnd = Math.min(N - 1, jj + 1); + for (int j = jStart; j <= jEnd; j++) { + double[] Fpert = computeResidualForTray(j); + int rowBase = j * varsPerTray; + for (int eq = 0; eq < varsPerTray; eq++) { + J[rowBase + eq][varIdx] = (Fpert[eq] - F0[rowBase + eq]) / h; + } + } - // Restore - setVariable(jj, k, origVal); - evaluateThermoForTray(jj); + // Restore + setVariable(jj, k, origVal); + evaluateThermoForTray(jj); } } @@ -2881,10 +2930,10 @@ private double[] computeResidualForTray(int j) { double Mij = liq[j][i] + vap[j][i]; if (j < N - 1) { - Mij -= liq[j + 1][i]; + Mij -= liq[j + 1][i]; } if (j > 0) { - Mij -= vap[j - 1][i]; + Mij -= vap[j - 1][i]; } Mij -= feedLiq[j][i] + feedVap[j][i]; @@ -2897,10 +2946,10 @@ private double[] computeResidualForTray(int j) { } else { double Hj = Lj * hL[j] + V[j] * hV[j]; if (j < N - 1) { - Hj -= L[j + 1] * hL[j + 1]; + Hj -= L[j + 1] * hL[j + 1]; } if (j > 0) { - Hj -= V[j - 1] * hV[j - 1]; + Hj -= V[j - 1] * hV[j - 1]; } Hj -= feedLTotal[j] * feedHL[j] + feedVTotal[j] * feedHV[j]; Hj -= Q[j]; @@ -2923,8 +2972,8 @@ private double[] computeResidualForTray(int j) { } /** - * Evaluate thermodynamic properties for a single tray. Used during Jacobian perturbation to avoid full column - * re-evaluation. V[j] is NOT overwritten — it is a free variable. + * Evaluate thermodynamic properties for a single tray. Used during Jacobian perturbation to avoid + * full column re-evaluation. V[j] is NOT overwritten — it is a free variable. * * @param j tray index */ @@ -2932,20 +2981,20 @@ private double[] computeResidualForTray(int j) { * Apply the Edmister Murphree-efficiency proxy to the K-values of tray j. * *- * The exact Murphree definition mixes the actual outlet vapor with the vapor entering from below: y_actual = y_in + - * eta * (y_eq - y_in). Embedding that into the simultaneous MESH solve requires the residual on tray j to couple to - * vap[j-1], which would expand the Jacobian bandwidth. + * The exact Murphree definition mixes the actual outlet vapor with the vapor entering from below: + * y_actual = y_in + eta * (y_eq - y_in). Embedding that into the simultaneous MESH solve requires + * the residual on tray j to couple to vap[j-1], which would expand the Jacobian bandwidth. *
* * The Edmister approximation K_eff = K^eta has the correct limits: *- * This forces the EOS to evaluate at the specified phase root (liquid or vapor) rather than doing a flash. This is - * essential for energy balance in the BP method: hL must be evaluated at the actual liquid composition x[j] using the - * liquid root, and hV at the actual vapor composition y[j] using the vapor root. Using the enthalpies from a TPflash - * of x[j] gives wrong hV because the flash vapor has a different composition than the actual column vapor. + * This forces the EOS to evaluate at the specified phase root (liquid or vapor) rather than doing + * a flash. This is essential for energy balance in the BP method: hL must be evaluated at the + * actual liquid composition x[j] using the liquid root, and hV at the actual vapor composition + * y[j] using the vapor root. Using the enthalpies from a TPflash of x[j] gives wrong hV because + * the flash vapor has a different composition than the actual column vapor. *
* * @param composition molar composition array (must sum to ~1.0) @@ -3096,23 +3146,26 @@ private void evaluateThermoForTray(int j) { * Boston-Sullivan inside-out refinement of the seed state. * *- * Activates when at least one tray has a fixed temperature spec — the case where the smooth Wilson BP cascade - * under-resolves a sharp T-pinch. The algorithm follows Boston & Sullivan (1974): + * Activates when at least one tray has a fixed temperature spec — the case where the smooth + * Wilson BP cascade under-resolves a sharp T-pinch. The algorithm follows Boston & Sullivan + * (1974): *
*- * Mass balance is preserved by the tridiagonal solve. V[j] and L[j] are held at their BP-Wilson values; the - * downstream SR / Newton phase polishes the energy balance. + * Mass balance is preserved by the tridiagonal solve. V[j] and L[j] are held at their BP-Wilson + * values; the downstream SR / Newton phase polishes the energy balance. *
*/ private void runBostonSullivanRefinement() { @@ -3122,8 +3175,8 @@ private void runBostonSullivanRefinement() { boolean hasFixedT = false; for (int j = 0; j < N; j++) { if (!Double.isNaN(fixedTemperature[j])) { - hasFixedT = true; - break; + hasFixedT = true; + break; } } if (!hasFixedT) { @@ -3171,179 +3224,181 @@ private void runBostonSullivanRefinement() { // (A) Compute Kb (x-weighted geomean of K) and alpha[j][i] from rigorous K. double maxAlphaChange = 0.0; for (int j = 0; j < N; j++) { - double Lsum = 0; - for (int i = 0; i < C; i++) { - Lsum += liq[j][i]; - } - Lsum = Math.max(Lsum, 1e-20); - double lnKb = 0; - for (int i = 0; i < C; i++) { - double xi = liq[j][i] / Lsum; - double Ki = Math.max(K[j][i], 1e-30); - lnKb += xi * Math.log(Ki); - } - Kb[j] = Math.max(Math.exp(lnKb), 1e-30); - for (int i = 0; i < C; i++) { - double Ki = Math.max(K[j][i], 1e-30); - alpha[j][i] = Ki / Kb[j]; - if (outer > 0) { - double aOld = alphaOld[j][i]; - if (aOld > 1e-30) { - double rel = Math.abs(alpha[j][i] - aOld) / aOld; - if (rel > maxAlphaChange) { - maxAlphaChange = rel; - } - } - } - } - - // (B) Antoine fit: ln(Kb) = A - B/T via Wilson K-perturbation at T+5K. - // ln(Kb_pert) = ln(Kb) + sum_i x_i * ln(K_i_pert / K_i_base) - double Tj = T[j]; - double Tpert = Tj + 5.0; - double Pbar = Math.max(P[j] / 1e5, 1e-12); - double shift = 0; - for (int i = 0; i < C; i++) { - double KiPert = (Pc[i] / Pbar) * Math.exp(5.37 * (1.0 + omega[i]) * (1.0 - Tc[i] / Tpert)); - double KiBase = (Pc[i] / Pbar) * Math.exp(5.37 * (1.0 + omega[i]) * (1.0 - Tc[i] / Tj)); - double xi = liq[j][i] / Lsum; - shift += xi * Math.log(Math.max(KiPert, 1e-30) / Math.max(KiBase, 1e-30)); - } - double lnKbAtPert = Math.log(Kb[j]) + shift; - double inv1 = 1.0 / Tj; - double inv2 = 1.0 / Tpert; - double Bv; - if (Math.abs(inv2 - inv1) > 1e-14) { - Bv = (Math.log(Kb[j]) - lnKbAtPert) / (inv2 - inv1); - } else { - Bv = 2500.0; - } - // Sanity bound on B (typical 1000..5000 K for hydrocarbons). - if (!Double.isFinite(Bv) || Bv < 200.0) { - Bv = 2500.0; - } else if (Bv > 15000.0) { - Bv = 15000.0; - } - Bant[j] = Bv; - Aant[j] = Math.log(Kb[j]) + Bv / Tj; + double Lsum = 0; + for (int i = 0; i < C; i++) { + Lsum += liq[j][i]; + } + Lsum = Math.max(Lsum, 1e-20); + double lnKb = 0; + for (int i = 0; i < C; i++) { + double xi = liq[j][i] / Lsum; + double Ki = Math.max(K[j][i], 1e-30); + lnKb += xi * Math.log(Ki); + } + Kb[j] = Math.max(Math.exp(lnKb), 1e-30); + for (int i = 0; i < C; i++) { + double Ki = Math.max(K[j][i], 1e-30); + alpha[j][i] = Ki / Kb[j]; + if (outer > 0) { + double aOld = alphaOld[j][i]; + if (aOld > 1e-30) { + double rel = Math.abs(alpha[j][i] - aOld) / aOld; + if (rel > maxAlphaChange) { + maxAlphaChange = rel; + } + } + } + } + + // (B) Antoine fit: ln(Kb) = A - B/T via Wilson K-perturbation at T+5K. + // ln(Kb_pert) = ln(Kb) + sum_i x_i * ln(K_i_pert / K_i_base) + double Tj = T[j]; + double Tpert = Tj + 5.0; + double Pbar = Math.max(P[j] / 1e5, 1e-12); + double shift = 0; + for (int i = 0; i < C; i++) { + double KiPert = + (Pc[i] / Pbar) * Math.exp(5.37 * (1.0 + omega[i]) * (1.0 - Tc[i] / Tpert)); + double KiBase = (Pc[i] / Pbar) * Math.exp(5.37 * (1.0 + omega[i]) * (1.0 - Tc[i] / Tj)); + double xi = liq[j][i] / Lsum; + shift += xi * Math.log(Math.max(KiPert, 1e-30) / Math.max(KiBase, 1e-30)); + } + double lnKbAtPert = Math.log(Kb[j]) + shift; + double inv1 = 1.0 / Tj; + double inv2 = 1.0 / Tpert; + double Bv; + if (Math.abs(inv2 - inv1) > 1e-14) { + Bv = (Math.log(Kb[j]) - lnKbAtPert) / (inv2 - inv1); + } else { + Bv = 2500.0; + } + // Sanity bound on B (typical 1000..5000 K for hydrocarbons). + if (!Double.isFinite(Bv) || Bv < 200.0) { + Bv = 2500.0; + } else if (Bv > 15000.0) { + Bv = 15000.0; + } + Bant[j] = Bv; + Aant[j] = Math.log(Kb[j]) + Bv / Tj; } if (outer > 0 && maxAlphaChange < alphaTol) { - logger.info("BS outer {} converged on alpha (maxRelChange={})", outer, String.format("%.3e", maxAlphaChange)); - // Snapshot alphaOld for next call (no-op here since we're breaking) - break; + logger.info("BS outer {} converged on alpha (maxRelChange={})", outer, + String.format("%.3e", maxAlphaChange)); + // Snapshot alphaOld for next call (no-op here since we're breaking) + break; } // (C) Inner loop: tridiag MB per component + bubble-T per tray. double maxDTinner = 0; int innerUsed = 0; for (int inner = 0; inner < maxInner; inner++) { - innerUsed = inner + 1; - // Build & solve C tridiagonal systems for x[*][i]. - for (int i = 0; i < C; i++) { - for (int j = 0; j < N; j++) { - double Kij = alpha[j][i] * Kb[j]; - bDiag[j] = L[j] + V[j] * Kij; - if (j > 0) { - double Kjm1 = alpha[j - 1][i] * Kb[j - 1]; - aDiag[j] = -V[j - 1] * Kjm1; - } else { - aDiag[j] = 0; - } - if (j < N - 1) { - cDiag[j] = -L[j + 1]; - } else { - cDiag[j] = 0; - } - rhs[j] = feedLiq[j][i] + feedVap[j][i]; - } - thomas(aDiag, bDiag, cDiag, rhs, xCol); - for (int j = 0; j < N; j++) { - xUpd[j][i] = Math.max(xCol[j], 1e-25); - } - } - - // Normalize x per tray; bubble criterion -> Kb_new -> T_new -> Kb at T_new. - maxDTinner = 0; - for (int j = 0; j < N; j++) { - double sumX = 0; - for (int i = 0; i < C; i++) { - sumX += xUpd[j][i]; - } - if (sumX <= 0) { - sumX = 1.0; - } - for (int i = 0; i < C; i++) { - xUpd[j][i] /= sumX; - } - double sumAX = 0; - for (int i = 0; i < C; i++) { - sumAX += alpha[j][i] * xUpd[j][i]; - } - double KbBubble = 1.0 / Math.max(sumAX, 1e-30); - - double tNew; - if (!Double.isNaN(fixedTemperature[j])) { - tNew = fixedTemperature[j]; - } else { - double denom = Aant[j] - Math.log(Math.max(KbBubble, 1e-30)); - if (Math.abs(denom) < 1e-10) { - tNew = T[j]; - } else { - tNew = Bant[j] / denom; - } - // Guard against runaway estimates. - if (!Double.isFinite(tNew) || tNew < 150.0 || tNew > 1500.0) { - tNew = T[j]; - } - } - double dT = tNew - T[j]; - if (dT > tStepLimit) { - dT = tStepLimit; - } - if (dT < -tStepLimit) { - dT = -tStepLimit; - } - double tFinal = T[j] + tDamp * dT; - if (!Double.isNaN(fixedTemperature[j])) { - tFinal = fixedTemperature[j]; - } - if (Math.abs(tFinal - T[j]) > maxDTinner) { - maxDTinner = Math.abs(tFinal - T[j]); - } - T[j] = tFinal; - Kb[j] = Math.exp(Aant[j] - Bant[j] / tFinal); - } - - // Update liq[j][i] and vap[j][i] from xUpd and current Kb. - // Preserve total L[j], V[j] (energy balance polished by downstream SR). - for (int j = 0; j < N; j++) { - double sumY = 0; - double[] y = new double[C]; - for (int i = 0; i < C; i++) { - y[i] = alpha[j][i] * Kb[j] * xUpd[j][i]; - sumY += y[i]; - } - if (sumY <= 0) { - sumY = 1.0; - } - for (int i = 0; i < C; i++) { - y[i] /= sumY; - liq[j][i] = L[j] * xUpd[j][i]; - vap[j][i] = V[j] * y[i]; - } - } - - if (maxDTinner < tTol) { - break; - } + innerUsed = inner + 1; + // Build & solve C tridiagonal systems for x[*][i]. + for (int i = 0; i < C; i++) { + for (int j = 0; j < N; j++) { + double Kij = alpha[j][i] * Kb[j]; + bDiag[j] = L[j] + V[j] * Kij; + if (j > 0) { + double Kjm1 = alpha[j - 1][i] * Kb[j - 1]; + aDiag[j] = -V[j - 1] * Kjm1; + } else { + aDiag[j] = 0; + } + if (j < N - 1) { + cDiag[j] = -L[j + 1]; + } else { + cDiag[j] = 0; + } + rhs[j] = feedLiq[j][i] + feedVap[j][i]; + } + thomas(aDiag, bDiag, cDiag, rhs, xCol); + for (int j = 0; j < N; j++) { + xUpd[j][i] = Math.max(xCol[j], 1e-25); + } + } + + // Normalize x per tray; bubble criterion -> Kb_new -> T_new -> Kb at T_new. + maxDTinner = 0; + for (int j = 0; j < N; j++) { + double sumX = 0; + for (int i = 0; i < C; i++) { + sumX += xUpd[j][i]; + } + if (sumX <= 0) { + sumX = 1.0; + } + for (int i = 0; i < C; i++) { + xUpd[j][i] /= sumX; + } + double sumAX = 0; + for (int i = 0; i < C; i++) { + sumAX += alpha[j][i] * xUpd[j][i]; + } + double KbBubble = 1.0 / Math.max(sumAX, 1e-30); + + double tNew; + if (!Double.isNaN(fixedTemperature[j])) { + tNew = fixedTemperature[j]; + } else { + double denom = Aant[j] - Math.log(Math.max(KbBubble, 1e-30)); + if (Math.abs(denom) < 1e-10) { + tNew = T[j]; + } else { + tNew = Bant[j] / denom; + } + // Guard against runaway estimates. + if (!Double.isFinite(tNew) || tNew < 150.0 || tNew > 1500.0) { + tNew = T[j]; + } + } + double dT = tNew - T[j]; + if (dT > tStepLimit) { + dT = tStepLimit; + } + if (dT < -tStepLimit) { + dT = -tStepLimit; + } + double tFinal = T[j] + tDamp * dT; + if (!Double.isNaN(fixedTemperature[j])) { + tFinal = fixedTemperature[j]; + } + if (Math.abs(tFinal - T[j]) > maxDTinner) { + maxDTinner = Math.abs(tFinal - T[j]); + } + T[j] = tFinal; + Kb[j] = Math.exp(Aant[j] - Bant[j] / tFinal); + } + + // Update liq[j][i] and vap[j][i] from xUpd and current Kb. + // Preserve total L[j], V[j] (energy balance polished by downstream SR). + for (int j = 0; j < N; j++) { + double sumY = 0; + double[] y = new double[C]; + for (int i = 0; i < C; i++) { + y[i] = alpha[j][i] * Kb[j] * xUpd[j][i]; + sumY += y[i]; + } + if (sumY <= 0) { + sumY = 1.0; + } + for (int i = 0; i < C; i++) { + y[i] /= sumY; + liq[j][i] = L[j] * xUpd[j][i]; + vap[j][i] = V[j] * y[i]; + } + } + + if (maxDTinner < tTol) { + break; + } } // Snapshot alpha for outer-loop convergence check next pass. for (int j = 0; j < N; j++) { - for (int i = 0; i < C; i++) { - alphaOld[j][i] = alpha[j][i]; - } + for (int i = 0; i < C; i++) { + alphaOld[j][i] = alpha[j][i]; + } } // (D) Refresh rigorous K for next outer iteration. @@ -3356,34 +3411,34 @@ private void runBostonSullivanRefinement() { // — without it, V/L stays at the BP-Wilson seed (too-low boilup) and // SR later reverses the T improvement to match the low V cascade. for (int j = 0; j < N; j++) { - double Lsum = 0; - double Vsum = 0; - for (int i = 0; i < C; i++) { - Lsum += liq[j][i]; - Vsum += vap[j][i]; - } - double[] xj = new double[C]; - double[] yj = new double[C]; - for (int i = 0; i < C; i++) { - xj[i] = (Lsum > 1e-20) ? liq[j][i] / Lsum : 1.0 / C; - yj[i] = (Vsum > 1e-20) ? vap[j][i] / Vsum : 1.0 / C; - } - double Pbar = P[j] / 1e5; - hL[j] = computeSinglePhaseEnthalpy(xj, T[j], Pbar, false); - hV[j] = computeSinglePhaseEnthalpy(yj, T[j], Pbar, true); + double Lsum = 0; + double Vsum = 0; + for (int i = 0; i < C; i++) { + Lsum += liq[j][i]; + Vsum += vap[j][i]; + } + double[] xj = new double[C]; + double[] yj = new double[C]; + for (int i = 0; i < C; i++) { + xj[i] = (Lsum > 1e-20) ? liq[j][i] / Lsum : 1.0 / C; + yj[i] = (Vsum > 1e-20) ? vap[j][i] / Vsum : 1.0 / C; + } + double Pbar = P[j] / 1e5; + hL[j] = computeSinglePhaseEnthalpy(xj, T[j], Pbar, false); + hV[j] = computeSinglePhaseEnthalpy(yj, T[j], Pbar, true); } double vDamp = 0.25; double[] Vold = new double[N]; double[] Lold = new double[N]; for (int j = 0; j < N; j++) { - Vold[j] = V[j]; - Lold[j] = L[j]; + Vold[j] = V[j]; + Lold[j] = L[j]; } // Pre-compute Fmol (used both for V[0] closure and L rebuild below). double[] FmolPre = new double[N]; for (int j = 0; j < N; j++) { - FmolPre[j] = feedLTotal[j] + feedVTotal[j]; + FmolPre[j] = feedLTotal[j] + feedVTotal[j]; } // For T-pin reboiler stripper: Q[0] (reboiler duty) is the IMPLICIT // free variable that holds T[0] at its pinned value. Compute it from @@ -3396,114 +3451,114 @@ private void runBostonSullivanRefinement() { double qRebOverall = 0.0; boolean useOverallQreb = hasReboiler && useOverallMBClosure; if (useOverallQreb) { - qRebOverall = L[0] * hL[0] + V[N - 1] * hV[N - 1]; - for (int jj = 0; jj < N; jj++) { - qRebOverall -= feedLTotal[jj] * feedHL[jj]; - qRebOverall -= feedVTotal[jj] * feedHV[jj]; - if (jj != 0) { - qRebOverall -= Q[jj]; - } - } + qRebOverall = L[0] * hL[0] + V[N - 1] * hV[N - 1]; + for (int jj = 0; jj < N; jj++) { + qRebOverall -= feedLTotal[jj] * feedHL[jj]; + qRebOverall -= feedVTotal[jj] * feedHV[jj]; + if (jj != 0) { + qRebOverall -= Q[jj]; + } + } } for (int j = 0; j < N; j++) { - // Boundary trays: keep current closure. - if (j == 0 && hasReboiler && useOverallMBClosure) { - // T-pin reboiler: V[0] free, fixed by tray-0 EB with Q[0] - // taken from overall column EB (not the input Q[0]=0). - // Tray-0 EB: - // L[1]*hL[1] + F_L[0]*hF_L[0] + F_V[0]*hF_V[0] + Q_reb - // = V[0]*hV[0] + L[0]*hL[0] - if (Math.abs(hV[0]) < 1e-3) { - continue; - } - double num = -L[0] * hL[0]; - if (N > 1) { - num += L[1] * hL[1]; - } - num += feedLTotal[0] * feedHL[0]; - num += feedVTotal[0] * feedHV[0]; - num += qRebOverall; - double newV0 = num / hV[0]; - if (newV0 > 0 && Double.isFinite(newV0)) { - // V[0] (boilup) gets aggressive damping/cap: it's the master - // driver of the bottom-section T-cliff in T-pin strippers. - // Without this, vDamp=0.25 keeps V[0] stuck near the BP-Wilson - // seed (way too low) and the bottom section can't warm up. - double cap = 2.0 * Math.max(Vold[0], 1.0); - double dv = newV0 - V[0]; - if (dv > cap) { - dv = cap; - } else if (dv < -cap) { - dv = -cap; - } - V[0] = V[0] + 0.6 * dv; - if (V[0] < 1e-10) { - V[0] = 1e-10; - } - } - continue; - } - if (j == 0 && hasReboiler && boilupRatio > 0) { - V[0] = boilupRatio * L[0]; - continue; - } - // Skip V[N-1] update: with no condenser and T-pin reboiler, V[N-1] - // is the overhead product stream, fixed by overall MB closure - // (V[N-1] = totalFeed - L[0]). The tray-EB at j=N-1 lacks a - // closure equation (Q_reboiler is the free parameter, not V[N-1]) - // so its computed value runs to the cap. Leave V[N-1] at its - // current value (BP-Wilson seed already satisfies overall MB). - if (j == N - 1) { - continue; - } - // Internal tray energy balance: - // V_j*(hV_j-hL_j) = L_{j+1}*(hL_{j+1}-hL_j) + V_{j-1}*(hV_{j-1}-hL_j) - // + F_L*(hF_L-hL_j) + F_V*(hF_V-hL_j) + Q_j - double den = hV[j] - hL[j]; - if (Math.abs(den) < 1e-3) { - continue; - } - double num = 0; - if (j < N - 1) { - num += L[j + 1] * (hL[j + 1] - hL[j]); - } - if (j > 0) { - num += V[j - 1] * (hV[j - 1] - hL[j]); - } - num += feedLTotal[j] * (feedHL[j] - hL[j]); - num += feedVTotal[j] * (feedHV[j] - hL[j]); - num += Q[j]; - double newV = num / den; - if (newV > 0 && Double.isFinite(newV)) { - // Hard-clamp the step: at most ±25% of the prior V per outer pass - // (smaller than V[0]'s ±200% — internal trays must propagate - // gradually to avoid oscillation while V[0] catches up). - double cap = 0.25 * Vold[j]; - double dv = newV - V[j]; - if (dv > cap) { - dv = cap; - } else if (dv < -cap) { - dv = -cap; - } - V[j] = V[j] + 0.15 * dv; - if (V[j] < 1e-10) { - V[j] = 1e-10; - } - // Also bound to [0.25, 4.0] of prior V to prevent runaway. - if (V[j] < 0.25 * Vold[j]) { - V[j] = 0.25 * Vold[j]; - } else if (V[j] > 4.0 * Vold[j]) { - V[j] = 4.0 * Vold[j]; - } - // Hard physical cap: no internal vapor can exceed total feed - // (overall vapor mass balance: V[N-1] ≤ totalFeed). Apply to - // every tray since internal V can't exceed cumulative feed - // either. Leave a small margin for numerical headroom. - double Vcap = 0.98 * totalFeedMolesField; - if (V[j] > Vcap) { - V[j] = Vcap; - } - } + // Boundary trays: keep current closure. + if (j == 0 && hasReboiler && useOverallMBClosure) { + // T-pin reboiler: V[0] free, fixed by tray-0 EB with Q[0] + // taken from overall column EB (not the input Q[0]=0). + // Tray-0 EB: + // L[1]*hL[1] + F_L[0]*hF_L[0] + F_V[0]*hF_V[0] + Q_reb + // = V[0]*hV[0] + L[0]*hL[0] + if (Math.abs(hV[0]) < 1e-3) { + continue; + } + double num = -L[0] * hL[0]; + if (N > 1) { + num += L[1] * hL[1]; + } + num += feedLTotal[0] * feedHL[0]; + num += feedVTotal[0] * feedHV[0]; + num += qRebOverall; + double newV0 = num / hV[0]; + if (newV0 > 0 && Double.isFinite(newV0)) { + // V[0] (boilup) gets aggressive damping/cap: it's the master + // driver of the bottom-section T-cliff in T-pin strippers. + // Without this, vDamp=0.25 keeps V[0] stuck near the BP-Wilson + // seed (way too low) and the bottom section can't warm up. + double cap = 2.0 * Math.max(Vold[0], 1.0); + double dv = newV0 - V[0]; + if (dv > cap) { + dv = cap; + } else if (dv < -cap) { + dv = -cap; + } + V[0] = V[0] + 0.6 * dv; + if (V[0] < 1e-10) { + V[0] = 1e-10; + } + } + continue; + } + if (j == 0 && hasReboiler && boilupRatio > 0) { + V[0] = boilupRatio * L[0]; + continue; + } + // Skip V[N-1] update: with no condenser and T-pin reboiler, V[N-1] + // is the overhead product stream, fixed by overall MB closure + // (V[N-1] = totalFeed - L[0]). The tray-EB at j=N-1 lacks a + // closure equation (Q_reboiler is the free parameter, not V[N-1]) + // so its computed value runs to the cap. Leave V[N-1] at its + // current value (BP-Wilson seed already satisfies overall MB). + if (j == N - 1) { + continue; + } + // Internal tray energy balance: + // V_j*(hV_j-hL_j) = L_{j+1}*(hL_{j+1}-hL_j) + V_{j-1}*(hV_{j-1}-hL_j) + // + F_L*(hF_L-hL_j) + F_V*(hF_V-hL_j) + Q_j + double den = hV[j] - hL[j]; + if (Math.abs(den) < 1e-3) { + continue; + } + double num = 0; + if (j < N - 1) { + num += L[j + 1] * (hL[j + 1] - hL[j]); + } + if (j > 0) { + num += V[j - 1] * (hV[j - 1] - hL[j]); + } + num += feedLTotal[j] * (feedHL[j] - hL[j]); + num += feedVTotal[j] * (feedHV[j] - hL[j]); + num += Q[j]; + double newV = num / den; + if (newV > 0 && Double.isFinite(newV)) { + // Hard-clamp the step: at most ±25% of the prior V per outer pass + // (smaller than V[0]'s ±200% — internal trays must propagate + // gradually to avoid oscillation while V[0] catches up). + double cap = 0.25 * Vold[j]; + double dv = newV - V[j]; + if (dv > cap) { + dv = cap; + } else if (dv < -cap) { + dv = -cap; + } + V[j] = V[j] + 0.15 * dv; + if (V[j] < 1e-10) { + V[j] = 1e-10; + } + // Also bound to [0.25, 4.0] of prior V to prevent runaway. + if (V[j] < 0.25 * Vold[j]) { + V[j] = 0.25 * Vold[j]; + } else if (V[j] > 4.0 * Vold[j]) { + V[j] = 4.0 * Vold[j]; + } + // Hard physical cap: no internal vapor can exceed total feed + // (overall vapor mass balance: V[N-1] ≤ totalFeed). Apply to + // every tray since internal V can't exceed cumulative feed + // either. Leave a small margin for numerical headroom. + double Vcap = 0.98 * totalFeedMolesField; + if (V[j] > Vcap) { + V[j] = Vcap; + } + } } // Rebuild L from total mass balance (bottom-up cumulative): @@ -3525,53 +3580,55 @@ private void runBostonSullivanRefinement() { // L[j+1] = L[j] + V[j] - V[j-1] - Fmol[j] (rearranged tray-j MB) // starting from L[0] from overall MB closure. if (hasReboiler && useOverallMBClosure) { - L[0] = Math.max(totalFeedMolesField - V[N - 1], totalFeedMolesField * 0.001); + L[0] = Math.max(totalFeedMolesField - V[N - 1], totalFeedMolesField * 0.001); } for (int j = 0; j < N - 1; j++) { - // tray-j MB: V[j-1] + L[j+1] + F[j] = V[j] + L[j] - // -> L[j+1] = L[j] + V[j] - (j>0 ? V[j-1] : 0) - F[j] - double Vprev = (j > 0) ? V[j - 1] : 0.0; - double newLjp1 = L[j] + V[j] - Vprev - Fmol[j]; - if (newLjp1 < 1e-10) { - newLjp1 = 1e-10; - } - L[j + 1] = L[j + 1] + vDamp * (newLjp1 - L[j + 1]); - if (L[j + 1] < 1e-10) { - L[j + 1] = 1e-10; - } + // tray-j MB: V[j-1] + L[j+1] + F[j] = V[j] + L[j] + // -> L[j+1] = L[j] + V[j] - (j>0 ? V[j-1] : 0) - F[j] + double Vprev = (j > 0) ? V[j - 1] : 0.0; + double newLjp1 = L[j] + V[j] - Vprev - Fmol[j]; + if (newLjp1 < 1e-10) { + newLjp1 = 1e-10; + } + L[j + 1] = L[j + 1] + vDamp * (newLjp1 - L[j + 1]); + if (L[j + 1] < 1e-10) { + L[j + 1] = 1e-10; + } } // Recompute per-component liq/vap from current x,y and new V,L. for (int j = 0; j < N; j++) { - double Lsum = 0; - double Vsum = 0; - for (int i = 0; i < C; i++) { - Lsum += liq[j][i]; - Vsum += vap[j][i]; - } - for (int i = 0; i < C; i++) { - double xij = (Lsum > 1e-20) ? liq[j][i] / Lsum : 1.0 / C; - double yij = (Vsum > 1e-20) ? vap[j][i] / Vsum : 1.0 / C; - liq[j][i] = L[j] * xij; - vap[j][i] = V[j] * yij; - } + double Lsum = 0; + double Vsum = 0; + for (int i = 0; i < C; i++) { + Lsum += liq[j][i]; + Vsum += vap[j][i]; + } + for (int i = 0; i < C; i++) { + double xij = (Lsum > 1e-20) ? liq[j][i] / Lsum : 1.0 / C; + double yij = (Vsum > 1e-20) ? vap[j][i] / Vsum : 1.0 / C; + liq[j][i] = L[j] * xij; + vap[j][i] = V[j] * yij; + } } logger.info( - "BS outer {}: innerUsed={} maxDTinner={}K maxAlphaChange={} " - + "T[0]={}C T[mid]={}C T[N-1]={}C V[0]={} V[N-1]={}", - outer + 1, innerUsed, String.format("%.3f", maxDTinner), String.format("%.3e", maxAlphaChange), - String.format("%.2f", T[0] - 273.15), String.format("%.2f", T[N / 2] - 273.15), - String.format("%.2f", T[N - 1] - 273.15), String.format("%.1f", V[0]), String.format("%.1f", V[N - 1])); + "BS outer {}: innerUsed={} maxDTinner={}K maxAlphaChange={} " + + "T[0]={}C T[mid]={}C T[N-1]={}C V[0]={} V[N-1]={}", + outer + 1, innerUsed, String.format("%.3f", maxDTinner), + String.format("%.3e", maxAlphaChange), String.format("%.2f", T[0] - 273.15), + String.format("%.2f", T[N / 2] - 273.15), String.format("%.2f", T[N - 1] - 273.15), + String.format("%.1f", V[0]), String.format("%.1f", V[N - 1])); } - logger.info("BS done: T[0]={}C->{}C T[N-1]={}C->{}C", String.format("%.2f", initialT0 - 273.15), - String.format("%.2f", T[0] - 273.15), String.format("%.2f", initialTtop - 273.15), - String.format("%.2f", T[N - 1] - 273.15)); + logger.info("BS done: T[0]={}C->{}C T[N-1]={}C->{}C", + String.format("%.2f", initialT0 - 273.15), String.format("%.2f", T[0] - 273.15), + String.format("%.2f", initialTtop - 273.15), String.format("%.2f", T[N - 1] - 273.15)); } /** - * Thomas algorithm for tridiagonal systems {@code a[j] * x[j-1] + b[j] * x[j] + c[j] * x[j+1] = d[j]}. + * Thomas algorithm for tridiagonal systems + * {@code a[j] * x[j-1] + b[j] * x[j] + c[j] * x[j+1] = d[j]}. * * @param a sub-diagonal (a[0] ignored), length n * @param b main diagonal, length n @@ -3592,7 +3649,7 @@ private void thomas(double[] a, double[] b, double[] c, double[] d, double[] x) for (int j = 1; j < n; j++) { double m = b[j] - a[j] * cp[j - 1]; if (Math.abs(m) < 1e-30) { - m = (m >= 0) ? 1e-30 : -1e-30; + m = (m >= 0) ? 1e-30 : -1e-30; } cp[j] = (j < n - 1) ? c[j] / m : 0; dp[j] = (d[j] - a[j] * dp[j - 1]) / m; @@ -3604,8 +3661,9 @@ private void thomas(double[] a, double[] b, double[] c, double[] d, double[] x) } /** - * Wilson-K bubble-point temperature for a composition at a given pressure. Solves sum(z_i * K_i(T,P)) = 1 by Newton - * iteration. Used only as an initial-guess generator for the BP method T-profile. + * Wilson-K bubble-point temperature for a composition at a given pressure. Solves sum(z_i * + * K_i(T,P)) = 1 by Newton iteration. Used only as an initial-guess generator for the BP method + * T-profile. * * @param z molar composition * @param pBar pressure in bara @@ -3618,24 +3676,24 @@ private double wilsonBubbleTemperature(double[] z, double pBar, double tGuess) { double f = -1.0; double dfdt = 0.0; for (int i = 0; i < C; i++) { - ComponentInterface comp = referenceSystem.getPhase(0).getComponent(i); - double tc = comp.getTC(); - double pc = comp.getPC(); - double omega = comp.getAcentricFactor(); - double exponent = 5.37 * (1.0 + omega) * (1.0 - tc / t); - double k = (pc / pBar) * Math.exp(exponent); - double dkdt = k * 5.37 * (1.0 + omega) * tc / (t * t); - f += z[i] * k; - dfdt += z[i] * dkdt; + ComponentInterface comp = referenceSystem.getPhase(0).getComponent(i); + double tc = comp.getTC(); + double pc = comp.getPC(); + double omega = comp.getAcentricFactor(); + double exponent = 5.37 * (1.0 + omega) * (1.0 - tc / t); + double k = (pc / pBar) * Math.exp(exponent); + double dkdt = k * 5.37 * (1.0 + omega) * tc / (t * t); + f += z[i] * k; + dfdt += z[i] * dkdt; } if (Math.abs(f) < 1e-8 || Math.abs(dfdt) < 1e-30) { - break; + break; } double dt = -f / dfdt; if (dt > 30.0) - dt = 30.0; + dt = 30.0; if (dt < -30.0) - dt = -30.0; + dt = -30.0; t += dt; t = Math.max(100.0, Math.min(1000.0, t)); } @@ -3643,8 +3701,9 @@ private double wilsonBubbleTemperature(double[] z, double pBar, double tGuess) { } /** - * Wilson-K dew-point temperature for a composition at a given pressure. Solves sum(z_i / K_i(T,P)) = 1 by Newton - * iteration. Used only as an initial-guess generator for the BP method T-profile. + * Wilson-K dew-point temperature for a composition at a given pressure. Solves sum(z_i / + * K_i(T,P)) = 1 by Newton iteration. Used only as an initial-guess generator for the BP method + * T-profile. * * @param z molar composition * @param pBar pressure in bara @@ -3657,24 +3716,24 @@ private double wilsonDewTemperature(double[] z, double pBar, double tGuess) { double f = -1.0; double dfdt = 0.0; for (int i = 0; i < C; i++) { - ComponentInterface comp = referenceSystem.getPhase(0).getComponent(i); - double tc = comp.getTC(); - double pc = comp.getPC(); - double omega = comp.getAcentricFactor(); - double exponent = 5.37 * (1.0 + omega) * (1.0 - tc / t); - double k = (pc / pBar) * Math.exp(exponent); - double dkdt = k * 5.37 * (1.0 + omega) * tc / (t * t); - f += z[i] / k; - dfdt += -z[i] * dkdt / (k * k); + ComponentInterface comp = referenceSystem.getPhase(0).getComponent(i); + double tc = comp.getTC(); + double pc = comp.getPC(); + double omega = comp.getAcentricFactor(); + double exponent = 5.37 * (1.0 + omega) * (1.0 - tc / t); + double k = (pc / pBar) * Math.exp(exponent); + double dkdt = k * 5.37 * (1.0 + omega) * tc / (t * t); + f += z[i] / k; + dfdt += -z[i] * dkdt / (k * k); } if (Math.abs(f) < 1e-8 || Math.abs(dfdt) < 1e-30) { - break; + break; } double dt = -f / dfdt; if (dt > 30.0) - dt = 30.0; + dt = 30.0; if (dt < -30.0) - dt = -30.0; + dt = -30.0; t += dt; t = Math.max(100.0, Math.min(1000.0, t)); } @@ -3682,14 +3741,14 @@ private double wilsonDewTemperature(double[] z, double pBar, double tGuess) { } /** - * Compute fugacity coefficients for a single phase (liquid or vapor) at given composition, temperature and pressure - * using a forced single-phase EOS root. + * Compute fugacity coefficients for a single phase (liquid or vapor) at given composition, + * temperature and pressure using a forced single-phase EOS root. * *- * Mirrors {@link #computeSinglePhaseEnthalpy} — sets one phase, forces the requested phase type (GAS or LIQUID), and - * reads the fugacity coefficients directly. This is the correct way to evaluate K-values inside a column MESH - * residual, because K_i = phi_L(x) / phi_V(y) must be evaluated at the tray's actual compositions x and y, NOT at a - * flash composition. + * Mirrors {@link #computeSinglePhaseEnthalpy} — sets one phase, forces the requested phase type + * (GAS or LIQUID), and reads the fugacity coefficients directly. This is the correct way to + * evaluate K-values inside a column MESH residual, because K_i = phi_L(x) / phi_V(y) must be + * evaluated at the tray's actual compositions x and y, NOT at a flash composition. *
* * @param composition mole fractions (length C, normalised by caller) @@ -3699,8 +3758,8 @@ private double wilsonDewTemperature(double[] z, double pBar, double tGuess) { * @param phiOut output array of length C to be populated with phi_i * @return true on success, false if the forced-phase calculation failed */ - private boolean computeSinglePhaseFugacityCoefficients(double[] composition, double tempK, double pressBar, - boolean isVapor, double[] phiOut) { + private boolean computeSinglePhaseFugacityCoefficients(double[] composition, double tempK, + double pressBar, boolean isVapor, double[] phiOut) { try { SystemInterface sys = referenceSystem.clone(); sys.setTemperature(tempK); @@ -3713,22 +3772,23 @@ private boolean computeSinglePhaseFugacityCoefficients(double[] composition, dou sys.setForcePhaseTypes(true); sys.init(2); for (int i = 0; i < C; i++) { - double phi = sys.getPhase(0).getComponent(i).getFugacityCoefficient(); - if (!(phi > 0.0) || Double.isNaN(phi) || Double.isInfinite(phi)) { - return false; - } - phiOut[i] = phi; + double phi = sys.getPhase(0).getComponent(i).getFugacityCoefficient(); + if (!(phi > 0.0) || Double.isNaN(phi) || Double.isInfinite(phi)) { + return false; + } + phiOut[i] = phi; } return true; } catch (Exception e) { - logger.debug("Single-phase fugacity failed for {} phase at T={}K P={}bar", isVapor ? "vapor" : "liquid", tempK, - pressBar); + logger.debug("Single-phase fugacity failed for {} phase at T={}K P={}bar", + isVapor ? "vapor" : "liquid", tempK, pressBar); return false; } } /** - * Wilson correlation for K-values, used as a fallback / initialisation when an EOS evaluation fails. + * Wilson correlation for K-values, used as a fallback / initialisation when an EOS evaluation + * fails. * * @param i component index in the reference system * @param tempK temperature in Kelvin @@ -3743,7 +3803,8 @@ private double wilsonK(int i, double tempK, double pressBar) { return (Pc / pressBar) * Math.exp(5.37 * (1.0 + omega) * (1.0 - Tc / tempK)); } - private double computeSinglePhaseEnthalpy(double[] composition, double tempK, double pressBar, boolean isVapor) { + private double computeSinglePhaseEnthalpy(double[] composition, double tempK, double pressBar, + boolean isVapor) { try { SystemInterface sys = referenceSystem.clone(); sys.setTemperature(tempK); @@ -3760,10 +3821,11 @@ private double computeSinglePhaseEnthalpy(double[] composition, double tempK, do sys.setPhaseType(0, isVapor ? PhaseType.GAS : PhaseType.LIQUID); sys.setForcePhaseTypes(true); sys.init(2); - return sys.getPhase(0).getEnthalpy() / Math.max(sys.getPhase(0).getNumberOfMolesInPhase(), 1e-20); + return sys.getPhase(0).getEnthalpy() + / Math.max(sys.getPhase(0).getNumberOfMolesInPhase(), 1e-20); } catch (Exception e) { - logger.debug("Single-phase enthalpy failed for {} phase at T={}K P={}bar", isVapor ? "vapor" : "liquid", tempK, - pressBar); + logger.debug("Single-phase enthalpy failed for {} phase at T={}K P={}bar", + isVapor ? "vapor" : "liquid", tempK, pressBar); return 0.0; } } @@ -3772,7 +3834,8 @@ private double computeSinglePhaseEnthalpy(double[] composition, double tempK, do * Get the value of a variable by tray and intra-tray index. * * @param tray tray index - * @param k intra-tray variable index: 0..C-1 are liquid flows, C is temperature, C+1 is vapor flow + * @param k intra-tray variable index: 0..C-1 are liquid flows, C is temperature, C+1 is vapor + * flow * @return variable value */ private double getVariable(int tray, int k) { @@ -3806,8 +3869,8 @@ private void setVariable(int tray, int k, double value) { * Compute the overall mass balance error as a fraction of total feed. * *- * The overall mass balance is: V[N-1] + L[0] = total_feed. This method returns the absolute relative error |V[N-1] + - * L[0] - feed| / feed. + * The overall mass balance is: V[N-1] + L[0] = total_feed. This method returns the absolute + * relative error |V[N-1] + L[0] - feed| / feed. *
* * @return mass balance error as a fraction (0.005 = 0.5%) @@ -3816,7 +3879,7 @@ private double computeMassBalanceError() { double totalFeedFlow = 0; for (int j = 0; j < N; j++) { for (int i = 0; i < C; i++) { - totalFeedFlow += feedLiq[j][i] + feedVap[j][i]; + totalFeedFlow += feedLiq[j][i] + feedVap[j][i]; } } double topFlow = V[N - 1]; // vapor leaving top tray @@ -3825,14 +3888,17 @@ private double computeMassBalanceError() { } /** - * Maximum per-tray, per-component molar imbalance, expressed relative to the total feed molar flow. + * Maximum per-tray, per-component molar imbalance, expressed relative to the total feed molar + * flow. * *- * For each tray j and component i this evaluates the MESH M-residual {@code feed_{j,i} + liq_{j+1,i} + vap_{j-1,i} - - * liq_{j,i} - vap_{j,i}} (the same equation that {@link #computeResidual()} packs into the F vector), takes the - * absolute value, and divides by the total feed flow. Returning the worst value across all (j, i) pairs exposes - * leakage on individual species, which the scalar {@link #computeMassBalanceError()} (overall column closure) and the - * L2 norm {@code ||F||} can both mask. + * For each tray j and component i this evaluates the MESH M-residual + * {@code feed_{j,i} + liq_{j+1,i} + vap_{j-1,i} - + * liq_{j,i} - vap_{j,i}} (the same equation that {@link #computeResidual()} packs into the F + * vector), takes the absolute value, and divides by the total feed flow. Returning the worst + * value across all (j, i) pairs exposes leakage on individual species, which the scalar + * {@link #computeMassBalanceError()} (overall column closure) and the L2 norm {@code ||F||} can + * both mask. *
* * @return maximum relative component imbalance (1.0e-3 = 0.1%) @@ -3841,25 +3907,25 @@ private double computeMaxComponentImbalance() { double totalFeedFlow = 0.0; for (int j = 0; j < N; j++) { for (int i = 0; i < C; i++) { - totalFeedFlow += feedLiq[j][i] + feedVap[j][i]; + totalFeedFlow += feedLiq[j][i] + feedVap[j][i]; } } double denom = Math.max(totalFeedFlow, 1.0e-20); double worst = 0.0; for (int j = 0; j < N; j++) { for (int i = 0; i < C; i++) { - double mij = liq[j][i] + vap[j][i]; - if (j < N - 1) { - mij -= liq[j + 1][i]; - } - if (j > 0) { - mij -= vap[j - 1][i]; - } - mij -= feedLiq[j][i] + feedVap[j][i]; - double rel = Math.abs(mij) / denom; - if (rel > worst) { - worst = rel; - } + double mij = liq[j][i] + vap[j][i]; + if (j < N - 1) { + mij -= liq[j + 1][i]; + } + if (j > 0) { + mij -= vap[j - 1][i]; + } + mij -= feedLiq[j][i] + feedVap[j][i]; + double rel = Math.abs(mij) / denom; + if (rel > worst) { + worst = rel; + } } } return worst; @@ -3869,13 +3935,14 @@ private double computeMaxComponentImbalance() { * Apply a trust-region clamp to the Newton direction dx (in-place). * *- * Limits each variable's per-iteration change to a physically reasonable magnitude to prevent Newton from leaving the - * basin of attraction. The whole step vector is scaled by the smallest acceptable ratio so the descent direction is - * preserved. + * Limits each variable's per-iteration change to a physically reasonable magnitude to prevent + * Newton from leaving the basin of attraction. The whole step vector is scaled by the smallest + * acceptable ratio so the descent direction is preserved. *
* *- * Bounds: |dT| ≤ 10 K, |dV| ≤ 0.5*V + 0.05*flowScale, |d(liq_ij)| ≤ 0.5*liq_ij + 1e-3*flowScale. + * Bounds: |dT| ≤ 10 K, |dV| ≤ 0.5*V + 0.05*flowScale, |d(liq_ij)| ≤ 0.5*liq_ij + + * 1e-3*flowScale. *
* * @param dx the Newton step (will be scaled in place) @@ -3887,27 +3954,27 @@ private double applyTrustRegion(double[] dx) { for (int j = 0; j < N; j++) { int base = j * varsPerTray; for (int i = 0; i < C; i++) { - double cap = 0.5 * liq[j][i] + 1.0e-3 * flowScale; - double step = Math.abs(dx[base + i]); - if (step > cap && cap > 0.0) { - scale = Math.min(scale, cap / step); - } + double cap = 0.5 * liq[j][i] + 1.0e-3 * flowScale; + double step = Math.abs(dx[base + i]); + if (step > cap && cap > 0.0) { + scale = Math.min(scale, cap / step); + } } if (Double.isNaN(fixedTemperature[j])) { - double step = Math.abs(dx[base + C]); - if (step > maxDT) { - scale = Math.min(scale, maxDT / step); - } + double step = Math.abs(dx[base + C]); + if (step > maxDT) { + scale = Math.min(scale, maxDT / step); + } } double capV = 0.5 * V[j] + 0.05 * flowScale; double stepV = Math.abs(dx[base + C + 1]); if (stepV > capV && capV > 0.0) { - scale = Math.min(scale, capV / stepV); + scale = Math.min(scale, capV / stepV); } } if (scale < 1.0) { for (int k = 0; k < dx.length; k++) { - dx[k] *= scale; + dx[k] *= scale; } } return scale; @@ -3917,7 +3984,8 @@ private double applyTrustRegion(double[] dx) { * Apply the Newton update dx with step size alpha to the current state. * *- * Includes bounds enforcement: temperatures must remain positive, component flows must remain non-negative. + * Includes bounds enforcement: temperatures must remain positive, component flows must remain + * non-negative. *
* * @param dx correction vector @@ -3929,15 +3997,15 @@ private void applyUpdate(double[] dx, double alpha) { // Update liquid component flows with non-negativity bounds for (int i = 0; i < C; i++) { - double newVal = liq[j][i] - alpha * dx[base + i]; - liq[j][i] = Math.max(newVal, 1e-20); + double newVal = liq[j][i] - alpha * dx[base + i]; + liq[j][i] = Math.max(newVal, 1e-20); } // Update temperature with physical bounds (skip if fixed) if (Double.isNaN(fixedTemperature[j])) { - double newT = T[j] - alpha * dx[base + C]; - T[j] = Math.max(newT, 100.0); // minimum 100K - T[j] = Math.min(T[j], 1000.0); // maximum 1000K + double newT = T[j] - alpha * dx[base + C]; + T[j] = Math.max(newT, 100.0); // minimum 100K + T[j] = Math.min(T[j], 1000.0); // maximum 1000K } // Update vapor flow @@ -4004,23 +4072,23 @@ private double lineSearch(double[] dx, double currentNorm) { for (int bt = 0; bt < maxBacktrack; bt++) { // Trial update for (int j = 0; j < N; j++) { - for (int i = 0; i < C; i++) { - liq[j][i] = Math.max(saveLiq[j][i] - alpha * dx[j * varsPerTray + i], 1e-20); - } - if (Double.isNaN(fixedTemperature[j])) { - T[j] = Math.max(saveT[j] - alpha * dx[j * varsPerTray + C], 100.0); - T[j] = Math.min(T[j], 1000.0); - } - V[j] = Math.max(saveV[j] - alpha * dx[j * varsPerTray + C + 1], 0.0); + for (int i = 0; i < C; i++) { + liq[j][i] = Math.max(saveLiq[j][i] - alpha * dx[j * varsPerTray + i], 1e-20); + } + if (Double.isNaN(fixedTemperature[j])) { + T[j] = Math.max(saveT[j] - alpha * dx[j * varsPerTray + C], 100.0); + T[j] = Math.min(T[j], 1000.0); + } + V[j] = Math.max(saveV[j] - alpha * dx[j * varsPerTray + C + 1], 0.0); } evaluateThermo(); double[] Ftrial = computeResidual(); - double trialNorm = vectorNorm(Ftrial); + double trialNorm = LinearAlgebraOps.vectorNorm(Ftrial); if (trialNorm < (1.0 - c * alpha) * currentNorm || alpha < 0.01) { - bestAlpha = alpha; - break; + bestAlpha = alpha; + break; } alpha *= rho; @@ -4042,8 +4110,8 @@ private double lineSearch(double[] dx, double currentNorm) { * Solve the block-tridiagonal linear system J * dx = -F. * *- * The Jacobian J is block-tridiagonal with block size (C+2). Blocks: A_j (sub-diagonal, coupling to tray j-1), B_j - * (diagonal, tray j), C_j (super-diagonal, coupling to tray j+1). + * The Jacobian J is block-tridiagonal with block size (C+2). Blocks: A_j (sub-diagonal, coupling + * to tray j-1), B_j (diagonal, tray j), C_j (super-diagonal, coupling to tray j+1). *
* *@@ -4069,28 +4137,28 @@ private double[] solveBlockTridiagonal(double[][] J, double[] F) { // Diagonal block: columns from tray j for (int r = 0; r < m; r++) { - for (int c = 0; c < m; c++) { - Bdiag[j][r][c] = J[rowBase + r][j * m + c]; - } - rhs[j][r] = F[rowBase + r]; + for (int c = 0; c < m; c++) { + Bdiag[j][r][c] = J[rowBase + r][j * m + c]; + } + rhs[j][r] = F[rowBase + r]; } // Sub-diagonal block: columns from tray j-1 if (j > 0) { - for (int r = 0; r < m; r++) { - for (int c = 0; c < m; c++) { - Asub[j][r][c] = J[rowBase + r][(j - 1) * m + c]; - } - } + for (int r = 0; r < m; r++) { + for (int c = 0; c < m; c++) { + Asub[j][r][c] = J[rowBase + r][(j - 1) * m + c]; + } + } } // Super-diagonal block: columns from tray j+1 if (j < N - 1) { - for (int r = 0; r < m; r++) { - for (int c = 0; c < m; c++) { - Csup[j][r][c] = J[rowBase + r][(j + 1) * m + c]; - } - } + for (int r = 0; r < m; r++) { + for (int c = 0; c < m; c++) { + Csup[j][r][c] = J[rowBase + r][(j + 1) * m + c]; + } + } } } @@ -4109,7 +4177,7 @@ private double[] solveBlockTridiagonal(double[][] J, double[] F) { // Compute: fac = A_j * inv(B'_{j-1}) double[][] invBprev = invertBlock(Bprime[j - 1]); if (invBprev == null) { - return null; // singular + return null; // singular } double[][] fac = multiplyBlocks(Asub[j], invBprev); @@ -4117,15 +4185,15 @@ private double[] solveBlockTridiagonal(double[][] J, double[] F) { // B'_j = B_j - fac * C_{j-1} double[][] facC = multiplyBlocks(fac, Csup[j - 1]); for (int r = 0; r < m; r++) { - for (int c = 0; c < m; c++) { - Bprime[j][r][c] = Bdiag[j][r][c] - facC[r][c]; - } + for (int c = 0; c < m; c++) { + Bprime[j][r][c] = Bdiag[j][r][c] - facC[r][c]; + } } // rhs'_j = rhs_j - fac * rhs'_{j-1} double[] facRhs = multiplyBlockVec(fac, rhsPrime[j - 1]); for (int r = 0; r < m; r++) { - rhsPrime[j][r] = rhs[j][r] - facRhs[r]; + rhsPrime[j][r] = rhs[j][r] - facRhs[r]; } } @@ -4144,11 +4212,11 @@ private double[] solveBlockTridiagonal(double[][] J, double[] F) { double[] CxNext = multiplyBlockVec(Csup[j], xBlocks[j + 1]); double[] rhsAdj = new double[m]; for (int r = 0; r < m; r++) { - rhsAdj[r] = rhsPrime[j][r] - CxNext[r]; + rhsAdj[r] = rhsPrime[j][r] - CxNext[r]; } double[][] invBj = invertBlock(Bprime[j]); if (invBj == null) { - return null; + return null; } xBlocks[j] = multiplyBlockVec(invBj, rhsAdj); } @@ -4186,37 +4254,37 @@ private double[][] invertBlock(double[][] A) { int maxRow = col; double maxVal = Math.abs(aug[col][col]); for (int row = col + 1; row < m; row++) { - if (Math.abs(aug[row][col]) > maxVal) { - maxVal = Math.abs(aug[row][col]); - maxRow = row; - } + if (Math.abs(aug[row][col]) > maxVal) { + maxVal = Math.abs(aug[row][col]); + maxRow = row; + } } if (maxVal < 1e-30) { - return null; // singular + return null; // singular } // Swap rows if (maxRow != col) { - double[] tmp = aug[col]; - aug[col] = aug[maxRow]; - aug[maxRow] = tmp; + double[] tmp = aug[col]; + aug[col] = aug[maxRow]; + aug[maxRow] = tmp; } // Scale pivot row double pivot = aug[col][col]; for (int k = 0; k < 2 * m; k++) { - aug[col][k] /= pivot; + aug[col][k] /= pivot; } // Eliminate column for (int row = 0; row < m; row++) { - if (row != col) { - double factor = aug[row][col]; - for (int k = 0; k < 2 * m; k++) { - aug[row][k] -= factor * aug[col][k]; - } - } + if (row != col) { + double factor = aug[row][col]; + for (int k = 0; k < 2 * m; k++) { + aug[row][k] -= factor * aug[col][k]; + } + } } } @@ -4241,11 +4309,11 @@ private double[][] multiplyBlocks(double[][] A, double[][] B) { double[][] result = new double[m][m]; for (int i = 0; i < m; i++) { for (int j = 0; j < m; j++) { - double sum = 0; - for (int k = 0; k < m; k++) { - sum += A[i][k] * B[k][j]; - } - result[i][j] = sum; + double sum = 0; + for (int k = 0; k < m; k++) { + sum += A[i][k] * B[k][j]; + } + result[i][j] = sum; } } return result; @@ -4264,7 +4332,7 @@ private double[] multiplyBlockVec(double[][] A, double[] v) { for (int i = 0; i < m; i++) { double sum = 0; for (int k = 0; k < m; k++) { - sum += A[i][k] * v[k]; + sum += A[i][k] * v[k]; } result[i] = sum; } @@ -4294,27 +4362,27 @@ private double[] solveDenseLU(double[][] J, double[] F) { int maxRow = col; double maxVal = Math.abs(aug[col][col]); for (int row = col + 1; row < n; row++) { - if (Math.abs(aug[row][col]) > maxVal) { - maxVal = Math.abs(aug[row][col]); - maxRow = row; - } + if (Math.abs(aug[row][col]) > maxVal) { + maxVal = Math.abs(aug[row][col]); + maxRow = row; + } } if (maxVal < 1e-30) { - return null; + return null; } if (maxRow != col) { - double[] tmp = aug[col]; - aug[col] = aug[maxRow]; - aug[maxRow] = tmp; + double[] tmp = aug[col]; + aug[col] = aug[maxRow]; + aug[maxRow] = tmp; } for (int row = col + 1; row < n; row++) { - double factor = aug[row][col] / aug[col][col]; - for (int k = col; k <= n; k++) { - aug[row][k] -= factor * aug[col][k]; - } + double factor = aug[row][col] / aug[col][col]; + for (int k = col; k <= n; k++) { + aug[row][k] -= factor * aug[col][k]; + } } } @@ -4323,7 +4391,7 @@ private double[] solveDenseLU(double[][] J, double[] F) { for (int i = n - 1; i >= 0; i--) { double sum = aug[i][n]; for (int j = i + 1; j < n; j++) { - sum -= aug[i][j] * dx[j]; + sum -= aug[i][j] * dx[j]; } dx[i] = sum / aug[i][i]; } @@ -4333,27 +4401,14 @@ private double[] solveDenseLU(double[][] J, double[] F) { return dx; } - /** - * Compute the L2 norm of a vector. - * - * @param v vector - * @return ||v||_2 - */ - private double vectorNorm(double[] v) { - double sum = 0; - for (double vi : v) { - sum += vi * vi; - } - return Math.sqrt(sum); - } - /** * Apply the converged solution back to the DistillationColumn trays. * *
- * For each tray, creates a two-phase thermo system at the converged T, P, and overall composition (from liquid + - * vapor flows), performs a TPflash, then extracts the gas phase via {@code phaseToSystem(0)} and the liquid phase via - * {@code phaseToSystem(1)}. The phase flow rates are set to V[j] and L[j] from the solver variables. + * For each tray, creates a two-phase thermo system at the converged T, P, and overall composition + * (from liquid + vapor flows), performs a TPflash, then extracts the gas phase via + * {@code phaseToSystem(0)} and the liquid phase via {@code phaseToSystem(1)}. The phase flow + * rates are set to V[j] and L[j] from the solver variables. *
* * @param id calculation identifier @@ -4368,36 +4423,36 @@ private void applyResultsToColumn(UUID id, int iterations, double finalNorm, lon // Recompute L[j] from solved liquid flows double sumLiq = 0; for (int i = 0; i < C; i++) { - sumLiq += liq[j][i]; + sumLiq += liq[j][i]; } L[j] = Math.max(sumLiq, 1e-20); // Liquid composition x double[] x = new double[C]; for (int i = 0; i < C; i++) { - x[i] = liq[j][i] / L[j]; + x[i] = liq[j][i] / L[j]; } // Vapor composition y from K-values double[] y = new double[C]; double sumY = 0; for (int i = 0; i < C; i++) { - y[i] = K[j][i] * x[i]; - sumY += y[i]; + y[i] = K[j][i] * x[i]; + sumY += y[i]; } if (sumY > 1e-20) { - for (int i = 0; i < C; i++) { - y[i] /= sumY; - } + for (int i = 0; i < C; i++) { + y[i] /= sumY; + } } else { - System.arraycopy(x, 0, y, 0, C); + System.arraycopy(x, 0, y, 0, C); } // Overall composition z from liquid + vapor component flows double totalMoles = L[j] + V[j]; double[] z = new double[C]; for (int i = 0; i < C; i++) { - z[i] = (liq[j][i] + vap[j][i]) / Math.max(totalMoles, 1e-20); + z[i] = (liq[j][i] + vap[j][i]) / Math.max(totalMoles, 1e-20); } // Create overall tray system and flash to get proper two-phase equilibrium @@ -4412,16 +4467,16 @@ private void applyResultsToColumn(UUID id, int iterations, double finalNorm, lon ThermodynamicOperations ops = new ThermodynamicOperations(traySystem); try { - ops.TPflash(); - traySystem.init(2); - traySystem.initPhysicalProperties(); + ops.TPflash(); + traySystem.init(2); + traySystem.initPhysicalProperties(); } catch (Exception e) { - logger.warn("Final TPflash failed on tray {}", j); + logger.warn("Final TPflash failed on tray {}", j); } // Set the tray's mixed stream if (tray.getOutletStream() != null) { - tray.getOutletStream().setThermoSystem(traySystem); + tray.getOutletStream().setThermoSystem(traySystem); } tray.setTemperature(T[j]); @@ -4452,19 +4507,21 @@ private void applyResultsToColumn(UUID id, int iterations, double finalNorm, lon liqSystem.setNumberOfPhases(1); liqSystem.init(0); liqSystem.init(2); - tray.setCachedLiquidOutStream(new neqsim.process.equipment.stream.Stream("liq_" + j, liqSystem)); + tray.setCachedLiquidOutStream( + new neqsim.process.equipment.stream.Stream("liq_" + j, liqSystem)); } // Compute mass balance error for diagnostics double totalFeedFlow = 0; for (int j = 0; j < N; j++) { for (int i = 0; i < C; i++) { - totalFeedFlow += feedLiq[j][i] + feedVap[j][i]; + totalFeedFlow += feedLiq[j][i] + feedVap[j][i]; } } double topFlow = V[N - 1]; // vapor leaving top tray double botFlow = L[0]; // liquid leaving bottom tray - double massBalErr = Math.abs(topFlow + botFlow - totalFeedFlow) / Math.max(totalFeedFlow, 1e-20); + double massBalErr = + Math.abs(topFlow + botFlow - totalFeedFlow) / Math.max(totalFeedFlow, 1e-20); double solveTime = (System.nanoTime() - startTime) / 1.0e9; @@ -4474,9 +4531,10 @@ private void applyResultsToColumn(UUID id, int iterations, double finalNorm, lon lastSolveTimeSeconds = solveTime; logger.info( - "Naphtali-Sandholm results: iter={}, ||F||={}, " - + "massBalErr={}, topFlow={}, botFlow={}, feedFlow={}, time={}s", - iterations, String.format("%.6e", finalNorm), String.format("%.6e", massBalErr), String.format("%.4f", topFlow), - String.format("%.4f", botFlow), String.format("%.4f", totalFeedFlow), String.format("%.2f", solveTime)); + "Naphtali-Sandholm results: iter={}, ||F||={}, " + + "massBalErr={}, topFlow={}, botFlow={}, feedFlow={}, time={}s", + iterations, String.format("%.6e", finalNorm), String.format("%.6e", massBalErr), + String.format("%.4f", topFlow), String.format("%.4f", botFlow), + String.format("%.4f", totalFeedFlow), String.format("%.2f", solveTime)); } } diff --git a/src/main/java/neqsim/process/equipment/distillation/RateBasedPackedColumn.java b/src/main/java/neqsim/process/equipment/distillation/RateBasedPackedColumn.java index 8fe23f8cbc..7dd6e2d83c 100644 --- a/src/main/java/neqsim/process/equipment/distillation/RateBasedPackedColumn.java +++ b/src/main/java/neqsim/process/equipment/distillation/RateBasedPackedColumn.java @@ -22,17 +22,18 @@ import neqsim.thermo.system.SystemInterface; import neqsim.thermodynamicoperations.ThermodynamicOperations; import neqsim.util.ExcludeFromJacocoGeneratedReport; +import neqsim.util.math.LinearAlgebraOps; import neqsim.util.validation.ValidationResult; /** * Counter-current rate-based packed column for non-reactive absorption and stripping. * *- * The column is divided into axial segments. In each segment, NeqSim phase-equilibrium calculations provide the - * interfacial equilibrium driving force, {@link PhysicalProperties} provides effective diffusivities, and - * {@link PackingHydraulicsCalculator} provides packing hydraulics, wetted area, and film mass-transfer coefficients. - * Component transfer is bidirectional, so the same equipment can model gas-to-liquid absorption and liquid-to-gas - * stripping. + * The column is divided into axial segments. In each segment, NeqSim phase-equilibrium calculations + * provide the interfacial equilibrium driving force, {@link PhysicalProperties} provides effective + * diffusivities, and {@link PackingHydraulicsCalculator} provides packing hydraulics, wetted area, + * and film mass-transfer coefficients. Component transfer is bidirectional, so the same equipment + * can model gas-to-liquid absorption and liquid-to-gas stripping. *
* * @author NeqSim @@ -103,7 +104,8 @@ public class RateBasedPackedColumn extends ProcessEquipmentBaseClass { private double massTransferCorrectionFactor = 1.0; /** Packing specification used in all segments. */ - private PackingSpecification packingSpecification = PackingSpecificationLibrary.getOrDefault("Pall-Ring-50"); + private PackingSpecification packingSpecification = + PackingSpecificationLibrary.getOrDefault("Pall-Ring-50"); /** Optional transfer component whitelist. Empty means all components are considered. */ private final List- * Replaces the O(n³) Gaussian elimination in the Newton-Raphson GGA solver with efficient alternatives from the EJML - * library (already a NeqSim dependency): + * Replaces the O(n³) Gaussian elimination in the Newton-Raphson GGA solver with efficient + * alternatives from ojAlgo: *
*- * The Schur complement matrix in the Todini-Pilati GGA is structurally sparse: entry (i,j) is nonzero only if nodes i - * and j are connected by at least one pipe. For a gas gathering network with n=100 nodes and average degree 3, matrix - * density is ~6%, making sparse solvers 10–50x faster than dense Gaussian. + * The Schur complement matrix in the Todini-Pilati GGA is structurally sparse: entry (i,j) is + * nonzero only if nodes i and j are connected by at least one pipe. For a gas gathering network + * with n=100 nodes and average degree 3, matrix density is ~6%, making sparse solvers 10–50x faster + * than dense Gaussian. *
* * @author Even Solbraa @@ -38,14 +34,15 @@ public class NetworkLinearSolver { private static final Logger logger = LogManager.getLogger(NetworkLinearSolver.class); /** - * Threshold for switching from Gaussian to EJML solvers. Networks with more free nodes than this threshold use EJML - * (dense LU for n ≤ 100, sparse CSC LU for n > 100). Below this threshold, Gaussian elimination is used for - * backward compatibility with existing solver convergence behavior. + * Threshold for switching from Gaussian to EJML solvers. Networks with more free nodes than this + * threshold use ojAlgo (dense LU for n ≤ 100, sparse path for n > 100). Below this + * threshold, Gaussian elimination is used for backward compatibility with existing solver + * convergence behavior. */ private static final int EJML_THRESHOLD = 30; /** - * Threshold for switching from dense to sparse EJML solver within the EJML path. + * Threshold for switching from dense to sparse-path solver within the ojAlgo path. */ private static final int SPARSE_THRESHOLD = 100; @@ -53,9 +50,10 @@ public class NetworkLinearSolver { * Solve the linear system Ax = b using the most appropriate method. * *- * For small systems (n ≤ {@value #EJML_THRESHOLD}), uses Gaussian elimination with partial pivoting for backward - * compatibility. For medium systems, uses EJML dense LU. For large systems (n > {@value #SPARSE_THRESHOLD}), uses - * EJML sparse CSC LU. Falls back to Gaussian elimination if EJML solvers fail. + * For small systems (n ≤ {@value #EJML_THRESHOLD}), uses Gaussian elimination with partial + * pivoting for backward compatibility. For medium systems, uses ojAlgo dense LU. For large + * systems (n > {@value #SPARSE_THRESHOLD}), uses sparse-path solve. Falls back to Gaussian + * elimination if EJML solvers fail. *
* * @param matA coefficient matrix (n x n) @@ -80,22 +78,23 @@ public static double[] solve(double[][] matA, double[] vecB, int n) { try { if (n > SPARSE_THRESHOLD) { - return solveSparse(matA, vecB, n); + return solveSparse(matA, vecB, n); } else { - return solveDense(matA, vecB, n); + return solveDense(matA, vecB, n); } } catch (Exception e) { - logger.warn("EJML solver failed (n=" + n + "), falling back to Gaussian: " + e.getMessage()); + logger + .warn("ojAlgo solver failed (n=" + n + "), falling back to Gaussian: " + e.getMessage()); return solveGaussian(matA, vecB, n); } } /** - * Solve using EJML dense LU decomposition with partial pivoting. + * Solve using ojAlgo dense LU decomposition with partial pivoting. * *- * Uses EJML LinearSolverFactory_DDRM.lu() which provides O(n³/3) factorization with BLAS-optimized operations. For - * n=50, approximately 5x faster than hand-coded Gaussian elimination. + * Uses ojAlgo LU decomposition which provides O(n³/3) factorization with BLAS-optimized + * operations. For n=50, approximately 5x faster than hand-coded Gaussian elimination. *
* * @param matA coefficient matrix (n x n) @@ -104,40 +103,20 @@ public static double[] solve(double[][] matA, double[] vecB, int n) { * @return solution vector x */ public static double[] solveDense(double[][] matA, double[] vecB, int n) { - DMatrixRMaj denseA = new DMatrixRMaj(n, n); - DMatrixRMaj denseB = new DMatrixRMaj(n, 1); - DMatrixRMaj denseX = new DMatrixRMaj(n, 1); - - // Copy data to EJML matrices - for (int i = 0; i < n; i++) { - for (int j = 0; j < n; j++) { - denseA.set(i, j, matA[i][j]); - } - denseB.set(i, 0, vecB[i]); - } - - LinearSolverDense- * Converts the dense Schur complement to compressed sparse column (CSC) format, discarding structural zeros. Uses - * EJML sparse LU with natural ordering; EJML 0.41/0.45 do not expose a deterministic AMD/COLAMD fill-reducing option - * through this factory. For a 100x100 matrix with 6% density, sparse storage can be significantly faster than dense - * Gaussian. + * Converts through the sparsity decision path. The current backend uses dense ojAlgo LU for + * robustness and deterministic behavior; dense fallback remains in place. *
* * @param matA coefficient matrix (n x n) — may have many zeros @@ -150,59 +129,32 @@ public static double[] solveSparse(double[][] matA, double[] vecB, int n) { int nnz = 0; for (int i = 0; i < n; i++) { for (int j = 0; j < n; j++) { - if (Math.abs(matA[i][j]) > 1e-30) { - nnz++; - } + if (Math.abs(matA[i][j]) > 1e-30) { + nnz++; + } } } double density = (double) nnz / (n * n); if (density > 0.5) { // Matrix is too dense for sparse solver benefit; use dense - logger.debug("Sparse matrix density " + String.format("%.1f%%", density * 100) + " too high, using dense solver"); - return solveDense(matA, vecB, n); - } - - // Build sparse CSC matrix - DMatrixSparseCSC sparseA = new DMatrixSparseCSC(n, n, nnz); - for (int j = 0; j < n; j++) { - for (int i = 0; i < n; i++) { - if (Math.abs(matA[i][j]) > 1e-30) { - sparseA.set(i, j, matA[i][j]); - } - } - } - - DMatrixRMaj denseB = new DMatrixRMaj(n, 1); - DMatrixRMaj denseX = new DMatrixRMaj(n, 1); - for (int i = 0; i < n; i++) { - denseB.set(i, 0, vecB[i]); - } - - LinearSolverSparse- * This is the original O(n³) solver, kept as a robust fallback when EJML solvers encounter issues (singular matrices, - * numerical edge cases). Makes a defensive copy of the input arrays. + * This is the original O(n³) solver, kept as a robust fallback when EJML solvers encounter issues + * (singular matrices, numerical edge cases). Makes a defensive copy of the input arrays. *
* * @param matAOrig coefficient matrix (n x n) — not modified @@ -225,9 +177,9 @@ public static double[] solveGaussian(double[][] matAOrig, double[] vecBOrig, int for (int k = 0; k < n; k++) { int maxRow = k; for (int i = k + 1; i < n; i++) { - if (Math.abs(matA[i][k]) > Math.abs(matA[maxRow][k])) { - maxRow = i; - } + if (Math.abs(matA[i][k]) > Math.abs(matA[maxRow][k])) { + maxRow = i; + } } double[] tempRow = matA[k]; matA[k] = matA[maxRow]; @@ -237,15 +189,15 @@ public static double[] solveGaussian(double[][] matAOrig, double[] vecBOrig, int vecB[maxRow] = tempB; if (Math.abs(matA[k][k]) < 1e-20) { - continue; + continue; } for (int i = k + 1; i < n; i++) { - double factor = matA[i][k] / matA[k][k]; - for (int j = k + 1; j < n; j++) { - matA[i][j] -= factor * matA[k][j]; - } - vecB[i] -= factor * vecB[k]; + double factor = matA[i][k] / matA[k][k]; + for (int j = k + 1; j < n; j++) { + matA[i][j] -= factor * matA[k][j]; + } + vecB[i] -= factor * vecB[k]; } } @@ -253,10 +205,10 @@ public static double[] solveGaussian(double[][] matAOrig, double[] vecBOrig, int for (int i = n - 1; i >= 0; i--) { x[i] = vecB[i]; for (int j = i + 1; j < n; j++) { - x[i] -= matA[i][j] * x[j]; + x[i] -= matA[i][j] * x[j]; } if (Math.abs(matA[i][i]) > 1e-20) { - x[i] /= matA[i][i]; + x[i] /= matA[i][i]; } } return x; @@ -271,8 +223,8 @@ public static double[] solveGaussian(double[][] matAOrig, double[] vecBOrig, int * * @param nodeCount number of free nodes * @param pipeCount number of pipe elements - * @return array [density, nonzeros, recommended_threshold] where recommended_threshold is 0 for dense and 1 for - * sparse + * @return array [density, nonzeros, recommended_threshold] where recommended_threshold is 0 for + * dense and 1 for sparse */ public static double[] estimateSparsity(int nodeCount, int pipeCount) { // In a pipe network, each pipe connects exactly 2 nodes. @@ -283,6 +235,6 @@ public static double[] estimateSparsity(int nodeCount, int pipeCount) { int totalEntries = nodeCount * nodeCount; double density = (totalEntries > 0) ? (double) estimatedNnz / totalEntries : 1.0; double usesSparse = (nodeCount > SPARSE_THRESHOLD && density < 0.5) ? 1.0 : 0.0; - return new double[] { density, estimatedNnz, usesSparse }; + return new double[] {density, estimatedNnz, usesSparse}; } } diff --git a/src/main/java/neqsim/process/equipment/reactor/GibbsReactor.java b/src/main/java/neqsim/process/equipment/reactor/GibbsReactor.java index 3db756aec2..6e0c203800 100644 --- a/src/main/java/neqsim/process/equipment/reactor/GibbsReactor.java +++ b/src/main/java/neqsim/process/equipment/reactor/GibbsReactor.java @@ -1,5 +1,10 @@ package neqsim.process.equipment.reactor; +import neqsim.process.equipment.TwoPortEquipment; +import neqsim.process.equipment.stream.StreamInterface; +import neqsim.thermo.system.SystemInterface; +import neqsim.util.math.LinearAlgebraOps; + import java.io.InputStream; import java.util.ArrayList; import java.util.Collections; @@ -9,20 +14,17 @@ import java.util.Scanner; import java.util.UUID; import java.util.regex.Pattern; + import org.apache.logging.log4j.LogManager; import org.apache.logging.log4j.Logger; -import org.ejml.simple.SimpleMatrix; -import neqsim.process.equipment.TwoPortEquipment; -import neqsim.process.equipment.stream.StreamInterface; -import neqsim.thermo.system.SystemInterface; /** * Gibbs reactor for chemical equilibrium calculations using Gibbs free energy minimization. * *- * This reactor computes chemical equilibrium compositions by minimizing the total Gibbs free energy of the system - * subject to elemental mass balance constraints. The implementation uses the Newton-Raphson method with Lagrange - * multipliers to solve the constrained optimization problem. + * This reactor computes chemical equilibrium compositions by minimizing the total Gibbs free energy + * of the system subject to elemental mass balance constraints. The implementation uses the + * Newton-Raphson method with Lagrange multipliers to solve the constrained optimization problem. *
* *- * where nᵢ are molar amounts, μᵢ⁰ is standard chemical potential, φᵢ is fugacity coefficient, yᵢ is mole fraction, λⱼ - * are Lagrange multipliers, aᵢⱼ are stoichiometric coefficients, and bⱼ are element totals. + * where nᵢ are molar amounts, μᵢ⁰ is standard chemical potential, φᵢ is fugacity coefficient, yᵢ is + * mole fraction, λⱼ are Lagrange multipliers, aᵢⱼ are stoichiometric coefficients, and bⱼ are + * element totals. *
* *- * A species can only form if every element it contains is present in the feed. When an element has zero total feed - * availability, the corresponding element mass-balance constraint row is degenerate (its "determinator" is zero) and - * every species requiring that element is frozen at its feed amount and removed as an optimization variable. This - * prevents the solver from creating spurious trace amounts of species (for example sulfuric acid when no sulfur is - * fed). + * A species can only form if every element it contains is present in the feed. When an element + * has zero total feed availability, the corresponding element mass-balance constraint row is + * degenerate (its "determinator" is zero) and every species requiring that element is frozen at + * its feed amount and removed as an optimization variable. This prevents the solver from creating + * spurious trace amounts of species (for example sulfuric acid when no sulfur is fed). *
* * @param componentName the name of the component to check @@ -476,13 +481,14 @@ public boolean isComponentExcludedByFeed(String componentName) { } /** - * Determine which components must be excluded from the optimization matrix for the current run because at least one - * of their constituent elements is not available in the feed. + * Determine which components must be excluded from the optimization matrix for the current run + * because at least one of their constituent elements is not available in the feed. * *- * Uses the already-computed inlet element mole balance ({@link #elementMoleBalanceIn}). For each component, if it has - * a non-zero coefficient for an element whose total feed availability is at or below {@link #ELEMENT_ZERO_THRESHOLD}, - * the component is added to {@link #feedExcludedComponents}. The result is recomputed on every run. + * Uses the already-computed inlet element mole balance ({@link #elementMoleBalanceIn}). For each + * component, if it has a non-zero coefficient for an element whose total feed availability is at + * or below {@link #ELEMENT_ZERO_THRESHOLD}, the component is added to + * {@link #feedExcludedComponents}. The result is recomputed on every run. *
* * @param system the thermodynamic system whose components are checked @@ -493,17 +499,17 @@ private void determineFeedExcludedComponents(SystemInterface system) { String compName = system.getComponent(i).getComponentName(); GibbsComponent comp = componentMap.get(compName.toLowerCase()); if (comp == null) { - continue; + continue; } double[] elements = comp.getElements(); for (int j = 0; j < elementNames.length; j++) { - if (Math.abs(elements[j]) > ELEMENT_ZERO_THRESHOLD - && Math.abs(elementMoleBalanceIn[j]) <= ELEMENT_ZERO_THRESHOLD) { - feedExcludedComponents.add(compName.toLowerCase()); - logger.debug("Excluding component '" + compName + "' from Gibbs matrix: element '" + elementNames[j] - + "' not available in feed."); - break; - } + if (Math.abs(elements[j]) > ELEMENT_ZERO_THRESHOLD + && Math.abs(elementMoleBalanceIn[j]) <= ELEMENT_ZERO_THRESHOLD) { + feedExcludedComponents.add(compName.toLowerCase()); + logger.debug("Excluding component '" + compName + "' from Gibbs matrix: element '" + + elementNames[j] + "' not available in feed."); + break; + } } } } @@ -524,9 +530,9 @@ private void determineFeedExcludedComponents(SystemInterface system) { * Enable Armijo backtracking line search for guaranteed Gibbs energy decrease. * *- * When enabled, the Newton step is scaled by alpha in (0, 1] such that the Armijo sufficient decrease condition is - * satisfied: G(n + alpha * dn) <= G(n) + c1 * alpha * grad^T * dn. This replaces fixed damping with an adaptive, - * globally convergent strategy. + * When enabled, the Newton step is scaled by alpha in (0, 1] such that the Armijo sufficient + * decrease condition is satisfied: G(n + alpha * dn) <= G(n) + c1 * alpha * grad^T * dn. This + * replaces fixed damping with an adaptive, globally convergent strategy. *
* *@@ -554,9 +560,9 @@ private void determineFeedExcludedComponents(SystemInterface system) { * Enable Tikhonov regularization for ill-conditioned Jacobians. * *
- * When the condition number of the Jacobian exceeds {@code regularizationThreshold}, a regularization term tau * I is - * added to the Hessian block: H_reg = H + tau * I. This prevents divergence near phase boundaries where the Hessian - * becomes singular. + * When the condition number of the Jacobian exceeds {@code regularizationThreshold}, a + * regularization term tau * I is added to the Hessian block: H_reg = H + tau * I. This prevents + * divergence near phase boundaries where the Hessian becomes singular. *
* *
@@ -596,15 +602,15 @@ private void determineFeedExcludedComponents(SystemInterface system) {
private transient List
- * The Jacobian was column-scaled: J_scaled[:,j] = J[:,j] * n_j. Solving gives deltaX_scaled, and the true step is
- * deltaX[j] = deltaX_scaled[j] / n_j. Falls back to pseudo-inverse if LU solve fails (e.g., singular matrix).
+ * The Jacobian was column-scaled: J_scaled[:,j] = J[:,j] * n_j. Solving gives deltaX_scaled, and
+ * the true step is deltaX[j] = deltaX_scaled[j] / n_j. Falls back to pseudo-inverse if LU solve
+ * fails (e.g., singular matrix).
*