TIP4P/Ice model of water
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The TIP4P/Ice model [1] is a re-parameterisation of the TIP4P potential for simulations of ice phases. TIP4P/Ice is a rigid planar model, having a similar geometry to the original Bernal and Fowler model.
Parameters[edit]
| Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle r_{\mathrm {OH}}} (Å) | Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle \angle} HOH , deg | Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle \sigma} (Å) | Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle \epsilon/k} (K) | q(O) (e) | q(H) (e) | q(M) (e) | Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle r_{\mathrm {OM}}} (Å) |
| 0.9572 | 104.52 | 3.1668 | 106.1 | 0 | 0.5897 | -2q(H) | 0.1577 |
Liquid-vapour equilibria[edit]
Virial coefficients[edit]
The second virial coefficient has been calculated by Chialvo et al [3].
Melting point[edit]
Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle T_m = 269.8 \pm 0.1} K [4].
References[edit]
- ↑ L. F. Abascal, E. Sanz, R. García Fernández, and C. Vega "A potential model for the study of ices and amorphous water: TIP4P/Ice", Journal of Chemical Physics, 122 234511 (2005)
- ↑ C. Vega, J. L. F. Abascal and I. Nezbeda "Vapor-liquid equilibria from the triple point up to the critical point for the new generation of TIP4P-like models: TIP4P/Ew, TIP4P/2005, and TIP4P/ice" Journal of Chemical Physics 125 034503 (2006)
- ↑ Ariel A. Chialvo, Albert Bartók and András Baranyai "On the re-engineered TIP4P water models for the prediction of vapor–liquid equilibrium", Journal of Molecular Liquids 129 pp. 120-124 (2006)
- ↑ M. M. Conde, M. Rovere, and P. Gallo "High precision determination of the melting points of water TIP4P/2005 and water TIP4P/Ice models by the direct coexistence technique", Journal of Chemical Physics 147 244506 (2017)
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