A polarizable, dissociating molecular dynamics model for liquid water

J. W. Halley, James R. Rustad, A. Rahman

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Abstract

We describe a molecular dynamics model for dissociable, polarizable water. The model, which describes both the static and dynamic properties of real water quite reasonably, contains the following features: Self-consistent local fields are calculated in an extension of an earlier algorithm in which the dipole moments of the water are treated as dynamical variables. An intramolecular three-body potential assures that the molecular properties of water are in agreement with experiment. Ewald methods are used to take account of monopole-dipole and dipole-dipole as well as monopole-monopole interactions. The model was optimized using a Monte Carlo procedure in the parameter space which is described.

Original languageEnglish (US)
Pages (from-to)4110-4119
Number of pages10
JournalThe Journal of chemical physics
Volume98
Issue number5
DOIs
StatePublished - 1993

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Copyright 2017 Elsevier B.V., All rights reserved.

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