Temperature and ion concentration effects on the viscosity of Price-Brooks' TIP3P-PME water model

M. Lai, M. Kalweit, D. Drikakis

Research output: Contribution to journalArticle

2 Citations (Scopus)

Abstract

The viscosity of the Price-Brooks modified TIP3P water model is investigated for different temperatures and NaCl concentrations using molecular dynamics with long-range electrostatic interactions. The viscosity has been determined from the equilibrium fluctuations of the pressure tensor by the Green-Kubo formalism. At 298K in salt-free conditions, the resulting viscosity is higher than the value reported by other authors for TIP3P water. The viscosity is shown to decrease with temperature and increase with salt concentration, such as in real water, but with an absolute value always about half of the experimental value in analogous conditions. This difference must be attributed to the simplicity and the empirical nature of the TIP3P model, and also to the properties chosen for the original parameterisation, which did not include viscosity. At the considered levels of salinity, the effect of temperature is predominant.

Original languageEnglish
Pages (from-to)801-804
Number of pages4
JournalMolecular Simulation
Volume36
Issue number10
DOIs
Publication statusPublished - 1 Jan 2010

Keywords

  • Green-Kubo
  • molecular dynamics
  • TIP3P
  • viscosity
  • water model

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