|Title:||Viscosity of Liquid Water via Equilibrium Molecular Dynamics Simulations||Authors:||Delgado-Barrio, Gerardo
Medina, Juan S.
Alemán Vega, José
Gómez Pinchetti, Juan Luis
Sangrá Inciarte, Pablo
Santana, Jose J.
Torres-Padrón, M. E.
|UNESCO Clasification:||230331 Química del agua||Keywords:||Transferable Interaction Models
Electronic Structure Calculations
Potential Energy Surfaces
|Issue Date:||2008||Publisher:||Springer||Journal:||Progress in theoretical chemistry and physics||Conference:||12th European Workshop on Quantum Systems in Chemistry and Physics||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.||URI:||http://hdl.handle.net/10553/73395||ISBN:||978-1-4020-8706-6||ISSN:||1567-7354||Source:||Progress in theoretical chemistry and physics [ISSN 1567-7354],v. 18 (Frontiers in Quantum Systems in Chemistry and Physics), p. 351-+, (2008)|
|Appears in Collections:||Actas de congresos|
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