Diffusion coefficient and shear viscosity of rigid water models

J Phys Condens Matter. 2012 Jul 18;24(28):284117. doi: 10.1088/0953-8984/24/28/284117. Epub 2012 Jun 27.

Abstract

We report the diffusion coefficient and viscosity of popular rigid water models: two non-polarizable ones (SPC/E with three sites, and TIP4P/2005 with four sites) and a polarizable one (Dang-Chang, four sites). We exploit the dependence of the diffusion coefficient on the system size (Yeh and Hummer 2004 J. Phys. Chem. B 108 15873) to obtain the size-independent value. This also provides an estimate of the viscosity of all water models, which we compare to the Green-Kubo result. In all cases, a good agreement is found. The TIP4P/2005 model is in better agreement with the experimental data for both diffusion and viscosity. The SPC/E and Dang-Chang models overestimate the diffusion coefficient and underestimate the viscosity.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Diffusion
  • Models, Molecular*
  • Viscosity
  • Water / chemistry*

Substances

  • Water