A Molecular Mechanism for Azeotrope Formation in Ethanol/benzene Binary Mixtures Through Gibbs Ensemble Monte Carlo Simulation

Azeotropes have been studied for decades due to the challenges they impose on separation processes but fundamental understanding at the molecular level remains limited. Although molecular simulation has demonstrated its capability of predicting mixture vapor-liquid equilibrium (VLE) behaviors, including azeotropes, its potential for mechanistic investigation has not been fully exploited. In this study, we use the united atom transferable …