Molecular modeling of hydrogen bonding fluids: Vapor-liquid coexistence and interfacial properties

TL;DR

This paper explores molecular modeling of hydrogen bonding fluids, focusing on vapor-liquid coexistence, interfacial properties, and developing a generic model for benzyl alcohol, highlighting the importance of interaction potentials and computational methods.

Contribution

It introduces a sterically accurate generic model for benzyl alcohol and discusses improvements in modeling mixture properties and interfacial phenomena involving hydrogen bonding fluids.

Findings

Lorentz-Berthelot rule performs well for mixture predictions

Adjusting dispersive interaction energy improves accuracy

New generic model for benzyl alcohol evaluated successfully

Abstract

A major challenge for molecular modeling consists in optimizing the unlike interaction potentials. In many cases, combination rules are generally suboptimal when accurate predictions of properties like the mixture vapor pressure are needed. However, the well known Lorentz-Berthelot rule performs quite well and can be used as a starting point. If more accurate results are required, it is advisable to adjust the dispersive interaction energy parameter. In the present study, mixture properties are explored for binary systems containing hydrogen bonding components. Furthermore, vapor-liquid interface cluster criteria and contact angles are discussed and remarks on computational details are given. Finally, a sterically accurate generic model for benzyl alcohol is introduced and evaluated.