Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5413713 | Journal of Molecular Liquids | 2006 | 5 Pages |
Abstract
We perform extensive Gibbs Ensemble Monte Carlo simulations to study the capability of some recently re-parameterizations of the original TIP4P model intended to predict accurately the vapor-liquid coexistence envelope of water, its critical point, and its temperature dependence for the vapor pressure and second virial coefficient, and complement this analysis with the characterization of some specific crystalline faces of ice. We also disclose some trends between the resulting dipole moment of the models and the Lennard-Jones parameters, the location of the negative charge, as well as the estimated critical temperature. Finally, we discuss the inability of these models to predict accurately and simultaneously the melting temperature and the temperature of maximum density.
Related Topics
Physical Sciences and Engineering
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Physical and Theoretical Chemistry
Authors
Ariel A. Chialvo, Albert Bartók, András Baranyai,