Temperature effects on the structure and dynamics of liquid dimethyl sulfoxide: A molecular dynamics study

Michail Chalaris, Sarantos Marinakis, Dimitris Dellis

Research output: Contribution to journalArticle

24 Citations (Scopus)

Abstract

The molecular dynamics (MD) simulation technique has been employed to investigate the thermodynamic properties and transport coefficients of the neat liquid dimethyl sulfoxide (DMSO). The fluid has been studied at temperatures in the range 298-353 K and at a pressure equal to 1 atm. The simulations employed a nine-site potential model, which is presented for the first time here, and all the available non-polarizable models. The performance of each model is tested using the same statistical mechanical ensemble and simulation method under the same conditions, revealing its weaknesses and strengths. Thermodynamic properties, microscopic structure and dynamic properties, such as transport coefficients, rotational and single-dipole correlation times have been calculated and compared with available experimental results. Estimations of transport coefficients from various theoretical and empirical models are tested against experimental and MD results. Translational and rotational dynamics suggest the existence of the cage effect and agree with the Stokes-Einstein-Debye relation. The dipole relaxation times calculated are discussed in terms of simple and useful approximations, such as the Glarum-Powles and Fatuzzo-Mason models. © 2008 Elsevier B.V. All rights reserved.

Original languageEnglish
Pages (from-to)47-60
Number of pages14
JournalFluid Phase Equilibria
Volume267
Issue number1
DOIs
Publication statusPublished - 15 May 2008

Keywords

  • Computer simulation
  • Dielectric properties
  • Diffusion
  • Dimethyl sulfoxide
  • Dipole relaxation times
  • DMSO
  • Fatuzzo-Mason model
  • Glarum-Powles model
  • Microscopic structure
  • Molecular dynamics
  • Shear viscosity
  • Stokes-Einstein-Debye relation
  • Thermodynamic properties
  • Transport coefficients

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