Structural Analysis of Benzene-Methanol Azeotrope: A Molecular Dynamics Approach

Abstract

Azeotropes are the most intriguing form of mixtures that shows the unique boiling point. These are laborious systems to deal with when we compare them with the separation of zeotropic mixtures. The structure gained by the azeotrope is still a mystery as experiments can only infer results from data. The simulations explicitly look at the interactions between molecules and can show the structure of such systems. Multiple research groups have studied the behaviour of methanol in benzene and tried predicting the unit structure using spectroscopy techniques. The NMR, IR, Raman and other spectroscopies have been highly beneficial to determine the behaviour of pure compounds and in an azeotropic mixture. In this study, we try to understand the structure attained by this minimum boiling azeotrope of methanol and benzene and the role of temperature in it. For analysis of the system, we performed an agglomerative clustering algorithm and metadynamics simulations. This study shows the temperature role in azeotrope formation. Also, we explored the forces between methanol and benzene that help the system attain a stable structure.