Molecular dynamics simulations of DMSO-MeOH liquid mixtures. Effects of force fields on mixing properties

M. Cruz-Sánchez; O. Pizio

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arXiv · 2609.23620

Molecular dynamics simulations of DMSO-MeOH liquid mixtures. Effects of force fields on mixing properties

M. Cruz-Sánchez·O. Pizio

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Abstract

We explore composition dependence of the principal properties of liquid dimethylsulfoxide (DMSO)-methanol (MeOH) liquid mixtures by using molecular dynamics computer simulations. A set of non-polarizable semi-flexible models for the DMSO molecule combined with methanol models is investigated. Composition trends of density, excess mixing volume and excess mixing enthalpy are evaluated. Besides, we study the composition dependence of self-diffusion of species and shear viscosity ofthe static dielectric constant and the surface tension.Certain aspects of the microscopic structure are analyzedin terms of radial distribution functions and of the average number of hydrogen-bonded molecules. The quality of several combinations of the models is illustrated and critically evaluated by comparisons with experimental data.

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M. Cruz-Sánchez, O. Pizio. 2026-09-20. Molecular dynamics simulations of DMSO-MeOH liquid mixtures. Effects of force fields on mixing properties. https://arxiv.org/abs/2609.23620

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