dorsal/arxiv
View SchemaGaussian Models for the Statistical Thermodynamics of Liquid Water
| Authors | J. K. Shah, D. Asthagiri, L. R. Pratt, M. E. Paulaitis |
|---|---|
| Categories | |
| ArXiv ID | physics/0608209 |
| URL | https://arxiv.org/abs/physics/0608209 |
Abstract
A gaussian distribution of binding energies, but conditioned to exploit generally available information on packing in liquids, provides a statistical-thermodynamic theory of liquid water that is structurally non-committal, molecularly realistic, and surprisingly accurate. Neglect of fluctuation contributions to this gaussian model yields a mean-field theory that produces useless results. A refinement that accounts for sharper-than-gaussian behavior at high binding energies recognizes contributions from a discrete number of water molecules and permits a natural matching of numerically exact results. These gaussian models, which can be understood as vigorous simplifications of quasi-chemical theories, are applicable to aqueous environments where the utility of structural models based on geometrical considerations of water hydrogen bonding have not been established.
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"abstract": "A gaussian distribution of binding energies, but conditioned to exploit\ngenerally available information on packing in liquids, provides a\nstatistical-thermodynamic theory of liquid water that is structurally\nnon-committal, molecularly realistic, and surprisingly accurate. Neglect of\nfluctuation contributions to this gaussian model yields a mean-field theory\nthat produces useless results. A refinement that accounts for\nsharper-than-gaussian behavior at high binding energies recognizes\ncontributions from a discrete number of water molecules and permits a natural\nmatching of numerically exact results. These gaussian models, which can be\nunderstood as vigorous simplifications of quasi-chemical theories, are\napplicable to aqueous environments where the utility of structural models based\non geometrical considerations of water hydrogen bonding have not been\nestablished.",
"arxiv_id": "physics/0608209",
"authors": [
"J. K. Shah",
"D. Asthagiri",
"L. R. Pratt",
"M. E. Paulaitis"
],
"categories": [
"physics.bio-ph",
"physics.chem-ph"
],
"title": "Gaussian Models for the Statistical Thermodynamics of Liquid Water",
"url": "https://arxiv.org/abs/physics/0608209"
},
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