Constant temperature and constant pressure molecular dynamics calculations have been performed on the extended simple point charge (SPC/E) model water to understand the effects of pressure on its structural and dynamical properties. The effect of pressure is to increase the presence of interstitial water molecules, which is shown to be responsible for the experimentally observed increase in the first x-ray diffraction peak and a broadening of the bond angle distribution. These structural changes lead to weaker hydrogen bonding and the observed minimum in the rotational correlation time as a function of pressure. The weak maximum in the measured translational diffusion coefficient at around 1.5 kbar was not reproduced. The temperature of the density maximum was estimated to occur at which suggests that structural changes with increasing pressure and decreasing temperature are not quantitatively reproduced by the SPC/E model.
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22 November 1997
Research Article|
November 22 1997
The effects of pressure on structural and dynamical properties of associated liquids: Molecular dynamics calculations for the extended simple point charge model of water
Ken Bagchi;
Ken Bagchi
Center for Molecular Modeling and Department of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania 19104-6323
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Sundaram Balasubramanian;
Sundaram Balasubramanian
Center for Molecular Modeling and Department of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania 19104-6323
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Michael L. Klein
Michael L. Klein
Center for Molecular Modeling and Department of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania 19104-6323
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J. Chem. Phys. 107, 8561–8567 (1997)
Article history
Received:
July 17 1997
Accepted:
August 22 1997
Citation
Ken Bagchi, Sundaram Balasubramanian, Michael L. Klein; The effects of pressure on structural and dynamical properties of associated liquids: Molecular dynamics calculations for the extended simple point charge model of water. J. Chem. Phys. 22 November 1997; 107 (20): 8561–8567. https://doi.org/10.1063/1.475162
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