Viscosity of Liquid Water via Equilibrium Molecular Dynamics Simulations

  • Gerardo Delgado-Barrio
  • Rita Prosmiti
  • Pablo Villarreal
  • Gabriel Winter
  • Juan S. Medina
  • Begoña González
  • Jóse V. Alemán
  • Juan L. Gomez
  • Pablo Sangrá
  • Jóse J. Santana
  • María E. Torres
Part of the Progress in Theoretical Chemistry and Physics book series (PTCP, volume 18)

Abstract

Molecular dynamics simulations were carried out for liquid water in the NVE ensemble for calculating shear and bulk viscosities. We used two different intermolecular potential functions for the water dimer: the empirical SPCE model and the ab initio NCC one. The results obtained are compared with the available experimental values, and show that for a more accurate description of these macroscopic liquid properties a polarizable (rigid or flexible) interaction potentials should be employed. Such models, based on ab initio data, have been recently developed, and their incorporation for the viscosity calculations is discussed.

Keywords

molecular dynamics theoretical simulations electronic structure calculations potential energy surfaces liquid water 

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Copyright information

© Springer Science + Business Media B.V 2008

Authors and Affiliations

  • Gerardo Delgado-Barrio
    • 1
  • Rita Prosmiti
    • 1
  • Pablo Villarreal
    • 1
  • Gabriel Winter
    • 2
  • Juan S. Medina
    • 2
  • Begoña González
    • 2
  • Jóse V. Alemán
    • 3
  • Juan L. Gomez
    • 3
  • Pablo Sangrá
    • 3
  • Jóse J. Santana
    • 3
  • María E. Torres
    • 3
  1. 1.Instituto de Matemáticas y Física Fundamental (CSIC)MadridSpain
  2. 2.IUSIANIULPGC, Edif. PolivalenteLas Palmas de G. CanariaSpain
  3. 3.Facultad de Ciencias del MarULPGCLas Palmas de G. CanariaSpain

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