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.
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© 2008 Springer Science + Business Media B.V
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Delgado-Barrio, G. et al. (2008). Viscosity of Liquid Water via Equilibrium Molecular Dynamics Simulations. In: Wilson, S., Grout, P.J., Maruani, J., Delgado-Barrio, G., Piecuch, P. (eds) Frontiers in Quantum Systems in Chemistry and Physics. Progress in Theoretical Chemistry and Physics, vol 18. Springer, Dordrecht. https://doi.org/10.1007/978-1-4020-8707-3_16
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DOI: https://doi.org/10.1007/978-1-4020-8707-3_16
Publisher Name: Springer, Dordrecht
Print ISBN: 978-1-4020-8706-6
Online ISBN: 978-1-4020-8707-3
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