II. Temperature trends in the properties of simple monohydric alcohols. Molecular dynamics simulations of united atom UAMI-EW model

TL;DR

This study uses molecular dynamics simulations with a united atom force field to analyze how properties of monohydric alcohols vary with temperature, comparing results with experimental data and exploring mixture behaviors.

Contribution

It applies and evaluates a recently proposed united atom force field for alcohols, providing insights into its accuracy and applicability for property prediction and mixture analysis.

Findings

Force field predictions align well with experimental data for key properties.

Mixture analysis reveals specific mixing behaviors and excess properties.

Model perspectives are discussed for future applications.

Abstract

We explore the dependence of a wide set of properties of monohydric alcohols on temperature by using the isobaric-isothermal molecular dynamics computer simulations. Namely, methanol (MeOH), ethanol (EtOH) and 1-propanol (PrOH) alcohols are studied. The recently proposed united atom, non-polarizable force field for each of alcohols [V. Garc\'{i}a-Melgarejo et al., J. Mol. Liq., 2021, 323, 114576] is applied for this purpose. Accuracy of the force field is discussed comparing predictions from simulations and experimental data for density, dielectric constant, surface tension, and self-diffusion coefficient. Supplementary insights concerning applicability of the model are obtained by exploration of the composition dependence of various properties for MeOH-PrOH mixtures. Peculiarities of mixing of species in this system are elucidated in terms of density, excess mixing volume and excess mixing enthalpy. Static dielectric constant of the mixture and the corresponding excess are obtained. Perspectives of modelling are commented finally.