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Molecular dynamics simulation of dielectric properties of water
Abstract
The dielectric properties of liquid water are studied using an empirical potential model treating the monomers as flexible molecules with short-range interactions between oxygens and Coulomb interactions between charges situated on the individual atoms. Satisfactory results for the static dielectric constants at 259, 300, and 350 K are obtained from long simulation runs; these constitute a significant improvement over recent calculations using other potential models. Time correlation functions of dipole moment and single molecule orientation are evaluated. In the supercooled state an enhanced slowing down in the temporal decay of polarization fluctuations occurs, a behavior essentially absent in the single molecule reorientations. Good agreement is found in the self-diffusion coefficient over the entire temperature range.
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Citations
Cited by
Lyubartsev, A. P., & Laaksonen, A. (1995) · Physical Review E · doi:10.1103/physreve.52.3730 · Cited by 852
Levitt, M., Hirshberg, M., Sharon, R., Laidig, K. E., & Daggett, V. (1997) · The Journal of Physical Chemistry B · doi:10.1021/jp964020s · Cited by 561
Molecular dynamics simulation of a smectic liquid crystal with atomic detail
Egberts, E., & Berendsen, H. J. C. (1988) · The Journal of Chemical Physics · doi:10.1063/1.454893 · Cited by 299
Large local energy fluctuations in water. II. Cooperative motions and fluctuations
Ohmine, I., Tanaka, H., & Wolynes, P. G. (1988) · The Journal of Chemical Physics · doi:10.1063/1.455536 · Cited by 216
Qi, W., Chen, J., Yang, J., Lei, X., Song, B., & Fang, H. (2013) · The Journal of Physical Chemistry B · doi:10.1021/jp3120435 · Cited by 28
Metadata
- Authors
- Anderson, J., Ullo, J. J., & Yip, S.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1987-08-01
- Volume
- 87
- Issue
- 3
- Pages
- 1726-1732
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2013063398
- Cited by
- 180
- References
- 0
- FWCI
- 9.30
- Type
- journal article
- Language
- en
- Open access
- closed
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- Anderson, J., Ullo, J. J., & Yip, S. (1987). Molecular dynamics simulation of dielectric properties of water. The Journal of Chemical Physics. https://doi.org/10.1063/1.453239
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