Please use this identifier to cite or link to this item: http://hdl.handle.net/10553/73395
Title: Viscosity of Liquid Water via Equilibrium Molecular Dynamics Simulations
Authors: Delgado-Barrio, Gerardo
Prosmiti, Rita
Villarreal, Pablo
Winter, Gabriel 
Medina, Juan S. 
Gonzalez, Begona 
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
Radial-Distribution Functions
Ab-Initio
1St Principles
Many-Body
Dipole-Moment
X-Ray
Potentials
Clusters
Rearrangements
Molecular Dynamics
Theoretical Simulations
Electronic Structure Calculations
Potential Energy Surfaces
Liquid Water
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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