Prediction of ternary vapor-liquid equilibria for 33 systems by molecular simulation,

TL;DR

This study uses molecular simulation with previously validated models to accurately predict vapor-liquid equilibria in 33 ternary mixtures without adjusting for ternary data, demonstrating excellent predictive capability.

Contribution

It introduces a systematic approach to predict ternary VLE using existing pure substance models and binary parameters without additional ternary data fitting.

Findings

Molecular models accurately predict ternary VLE in most cases.

Predictions align well with experimental data.

No ternary-specific adjustments were necessary.

Abstract

A set of molecular models for 78 pure substances from prior work is taken as a basis for systematically studying vapor-liquid equilibria (VLE) in ternary systems.All 33 ternary mixtures of these 78 components for which experimental VLE data is available are studied by molecular simulation. The mixture models are based on the modified Lorentz-Berthelot combining rule that contains one binary interaction parameter which was adjusted to a single experimental binary vapor pressure of each binary subsystem in prior work.No adjustment to ternary data is carried out. The predictions from the molecular models of the 33 ternary mixtures are compared to the available experimental data.In almost all cases, the molecular models give excellent predictions of the ternary mixture properties.