CITATION.cff

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title: "XTHENOL: Computational Triage of Novel Ashless Additives for Ethanol-Blended Petrol"
authors:
  - alias: "infinitule"
    affiliation: "Indian Institute of Technology (IIT)"
date-released: "2026-07-21"
version: "1.0.0"
license: MIT
keywords:
  - fuel additives
  - ethanol blends
  - E20
  - phase separation
  - Hansen solubility parameters
  - UNIFAC
  - QSAR
  - corrosion inhibition
abstract: >
  A computational design and triage pipeline for a novel ashless multifunctional
  additive class for E20/E10 ethanol-blended gasoline, addressing water-induced
  phase separation, octane/RVP neutrality, and corrosion/lubricity, under strict
  ashless and cost constraints. Course experiment; surrogate methods used in place
  of licensed COSMO-RS and GPU DFT/MD.