Apparent molar volume anomaly in water-dimethyl sulfoxide liquid mixtures. Molecular dynamics computer simulations

TL;DR

This study uses molecular dynamics simulations to analyze the composition-dependent density and molar volume anomalies in water-DMSO mixtures, successfully capturing the temperature-dependent hydrophobic effects.

Contribution

It demonstrates that the P1-TIP4P-2005 model accurately reproduces the molar volume anomaly and hydrophobic effects in water-DMSO mixtures, outperforming the P2 model.

Findings

P1-TIP4P-2005 model captures the molar volume anomaly.

The model correctly identifies the temperature range of hydrophobic effects.

P2 model fails to accurately describe the anomaly.

Abstract

We have studied the composition dependence of density of liquid water-DMSO mixtures at different temperatures by using the isobaric-isothermal (NPT) molecular dynamics computer simulations. The non-polarizable semi-flexible, P1 and P2 models for the DMSO molecule combined with the TIP4P-2005 water model are considered. The excess mixing volume and the apparent molar volumes of the species are reported. We have established that the P1-TIP4P-2005 model for the mixture provides a very good description of the location of the minimum of apparent molar volume for DMSO species indicating the anomaly. Most important is that the temperature interval where the hydrophobic effect exists, is correctly captured with this modelling, in contrast to the P2-TIP4P-2005 model.