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Improved simulation of liquid water by molecular dynamics
Abstract
Molecular dynamics calculations on a classical model for liquid water have been carried out at mass density 1 g/cm3 and at four temperatures. The effective pair potential employed is based on a four-charge model for each molecule and represents a modification of the prior ``BNS'' interaction. Results for molecular structure and thermodynamic properties indicate that the modification improves the fidelity of the molecular dynamics simulation. In particular, the present version leads to a density maximum near 27°C for the liquid in coexistence with its vapor and to molecular distribution functions in better agreement with x-ray scattering experiments.
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Citations
Cited by
Comparison of simple potential functions for simulating liquid water
Jorgensen, W. L., Chandrasekhar, J., Madura, J. D., Impey, R. W., & Klein, M. L. (1983) · The Journal of Chemical Physics · doi:10.1063/1.445869 · Cited by 41,298
Ryckaert, J.-P., Ciccotti, G., & Berendsen, H. J. C. (1977) · Journal of Computational Physics · doi:10.1016/0021-9991(77)90098-5 · Cited by 21,239
What is "liquid"? Understanding the states of matter
Barker, J. A., & Henderson, D. (1976) · Reviews of Modern Physics · doi:10.1103/revmodphys.48.587 · Cited by 2,104
Simulating water with rigid non-polarizable models: a general perspective
Vega, C., & Abascal, J. L. F. (2011) · Physical Chemistry Chemical Physics · doi:10.1039/c1cp22168j · Cited by 991
A consistent empirical potential for water–protein interactions
Hermans, J., Berendsen, H. J. C., Van Gunsteren, W. F., & Postma, J. P. M. (1984) · Biopolymers · doi:10.1002/bip.360230807 · Cited by 773
Metadata
- Authors
- Stillinger, F. H., & Rahman, A.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1974-02-15
- Volume
- 60
- Issue
- 4
- Pages
- 1545-1557
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W1993299482
- Cited by
- 1,687
- References
- 0
- FWCI
- 23.32
- Type
- journal article
- Language
- en
- Open access
- closed
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