DOI: 10.1063/1.470497. Comparison of a fixed-charge and a polarizable water model

Comparison of a fixed-charge and a polarizable water model

10.1063/1.470497

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

Molecular dynamics simulations are used to examine two models for water. The first model is the fixed-charge model introduced by Stillinger and Rahman and the second model is the polarizable model developed by Dang. The site–site, intermolecular pair distribution functions and the hydrogen bond lifetimes are determined for three fluid states for which neutron-diffraction determined pair functions exist. The trends in the pair functions and the bond lifetimes with decreasing density and increasing temperature for both models are similar, with the fixed-charge model pair functions changing more slowly, and the bond lifetimes more rapidly than those for the polarizable model. For the temperatures and densities examined, the explicit inclusion of polarization in the interactions appears to have a relatively small effect on the pair functions.

Bibliography

Mountain, R. D. (1995). Comparison of a fixed-charge and a polarizable water model. The Journal of Chemical Physics, 103(8), 3084â3090.

Authors 1

Raymond D. Mountain (first)

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Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 8:10 a.m.)
Deposited	1 year, 6 months ago (Feb. 11, 2024, 5:39 a.m.)
Indexed	1 month, 1 week ago (July 13, 2025, 10:31 p.m.)
Issued	30 years ago (Aug. 22, 1995)
Published	30 years ago (Aug. 22, 1995)
Published Print	30 years ago (Aug. 22, 1995)

Funders 0

None

BibTeX

@article{Mountain_1995, title={Comparison of a fixed-charge and a polarizable water model}, volume={103}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.470497}, DOI={10.1063/1.470497}, number={8}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Mountain, Raymond D.}, year={1995}, month=aug, pages={3084–3090} }

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