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Simulations of ice and liquid water over a range of temperatures using the fluctuating charge model
Abstract
The temperature dependence of the thermodynamic and dynamical properties of liquid water using the polarizable fluctuating charge (FQ) model is presented. The properties of ice Ih, both for a perfect lattice with no thermal disorder and at a temperature of 273 K, are also presented. In contrast to nonpolarizable models, the FQ model has a density maximum of water near 277 K. For ice, the model has a dipole moment of the perfect lattice of 3.05 Debye, in good agreement with a recent induction model calculation. The simulations at 273 K and the correct density find that thermal motion decreases the average dipole moment to 2.96 D. The liquid state dipole moment is less than the ice value and decreases with temperature.
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Cites
Computer Simulation of Liquids
Allen, M. P., & Tildesley, D. J. (2017) · doi:10.1093/oso/9780198803195.001.0001 · Cited by 20,945
Cited by
Jiang, W., Hardy, D. J., Phillips, J. C., MacKerell, A. D., Schulten, K., & Roux, B. (2011) · The Journal of Physical Chemistry Letters · doi:10.1021/jz101461d · Cited by 279
Stern, H. A., Rittner, F., Berne, B. J., & Friesner, R. A. (2001) · The Journal of Chemical Physics · doi:10.1063/1.1376165 · Cited by 275
Metadata
- Authors
- Rick, S. W.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2001-02-01
- Volume
- 114
- Issue
- 5
- Pages
- 2276-2283
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2053140944
- Cited by
- 180
- References
- 1
- FWCI
- 10.60
- Type
- journal article
- Language
- en
- Open access
- closed
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