The shear viscosities of common water models by non-equilibrium molecular dynamics simulations

Yanmei Song, Lenore Dai

Research output: Contribution to journalArticlepeer-review

40 Scopus citations

Abstract

We have performed non-equilibrium molecular dynamics simulations to simulate the shear viscosity of five commonly used water models, SPC, SPC/E, TIP3P, TIP4P and TIP5P, using the periodic perturbation method. By comparing the computed viscosities of the water models, we find that the viscosities of SPC/E and TIP5P are in better agreement with the experimental value than the others. Furthermore, we have systematically investigated the effects of system size, acceleration amplitude, electrostatic treatment and cut-off length on the viscosities of the SPC/E and TIP5P models. Finally, by simulating the viscosity of water as a function of temperature, our work suggests that the SPC/E and TIP5P models reasonably reproduce the water viscosity vs. temperature experimental profile from 283 to 373K at 1bar, although SPC/E gives a better viscosity at high temperatures and TIP5P reproduces closer viscosity values at low temperatures.

Original languageEnglish (US)
Pages (from-to)560-567
Number of pages8
JournalMolecular Simulation
Volume36
Issue number7-8
DOIs
StatePublished - Jun 2010

Keywords

  • non-equilibrium molecular dynamics simulation
  • shear viscosity
  • water models

ASJC Scopus subject areas

  • Chemistry(all)
  • Information Systems
  • Modeling and Simulation
  • Chemical Engineering(all)
  • Materials Science(all)
  • Condensed Matter Physics

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