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

M. Cruz-Sánchez; O. Pizio

doi:10.5488/CMP.29.33502

Authors

M. Cruz-Sánchez Departamento de Química, Universidad Autónoma Metropolitana-Iztapalapa, Av. San Rafael Atlixco 186, Col. Vicentina, 09340 CDMX, México https://orcid.org/0009-0005-0407-6496
O. Pizio Instituto de Química, Universidad Nacional Autónoma de México, Circuito Exterior, 04510 Cd. Mx., México https://orcid.org/0000-0001-8333-4652

DOI:

https://doi.org/10.5488/CMP.29.33502

Keywords:

molecular dynamics, methanol, dimethylsulfoxide, density, dielectric constant, surface tension, self-diffusion coefficients, shear viscosity

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 semiflexible 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 of the static dielectric constant and the surface tension. Certain aspects of the microscopic structure are analyzed in 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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