DOI: 10.1063/1.465046. A polarizable, dissociating molecular dynamics model for liquid water

A polarizable, dissociating molecular dynamics model for liquid water

10.1063/1.465046

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

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.

Bibliography

Halley, J. W., Rustad, J. R., & Rahman, A. (1993). A polarizable, dissociating molecular dynamics model for liquid water. The Journal of Chemical Physics, 98(5), 4110â4119.

Authors 3

J. W. Halley (first)
James R. Rustad (additional)
A. Rahman (additional)

References 25 Referenced 133

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{'key': '2024020705252875600_r15'}
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{'key': '2024020705252875600_r23'}
{'key': '2024020705252875600_r24'}
{'key': '2024020705252875600_r25'}

Dates

Type	When
Created	23 years ago (July 26, 2002, 8:22 a.m.)
Deposited	1 year, 6 months ago (Feb. 7, 2024, 3:48 a.m.)
Indexed	1 year ago (Aug. 2, 2024, 8:34 a.m.)
Issued	32 years, 5 months ago (March 1, 1993)
Published	32 years, 5 months ago (March 1, 1993)
Published Print	32 years, 5 months ago (March 1, 1993)

Funders 0

None

BibTeX

@article{Halley_1993, title={A polarizable, dissociating molecular dynamics model for liquid water}, volume={98}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.465046}, DOI={10.1063/1.465046}, number={5}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Halley, J. W. and Rustad, James R. and Rahman, A.}, year={1993}, month=mar, pages={4110–4119} }

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