Viscosity of Liquid Water via Equilibrium Molecular Dynamics Simulations
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.
Keywordsmolecular dynamics theoretical simulations electronic structure calculations potential energy surfaces liquid water
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