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| The '''TIP4P/Ice''' model
| | ==References== |
| <ref>[http://dx.doi.org/10.1063/1.1931662 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)]</ref>
| | *[http://dx.doi.org/10.1063/1.2215612 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)] |
| is a re-parameterisation of the [[TIP4P]] potential for simulations of [[ice phases]].
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| TIP4P/Ice is a rigid planar model, having a similar geometry to the original [[BF |Bernal and Fowler model]].
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| ==Parameters==
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| [[Image:Four_site_water_model.png|center|400px]]
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| {| style="width:75%; height:100px" border="1"
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| | <math>r_{\mathrm {OH}}</math> (Å)|| <math>\angle</math>HOH , deg|| <math>\sigma</math> (Å)|| <math>\epsilon/k</math> (K)|| q(O) (e) || q(H) (e) || q(M) (e) || <math>r_{\mathrm {OM}}</math> (Å)
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| | 0.9572 || 104.52 || 3.1668 || 106.1 || 0 || 0.5897 || -2q(H) || 0.1577
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| |}
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| *[[DL_POLY FIELD file for the TIP4P/Ice model]]
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| *[[GROMACS topology file for the TIP4P/Ice model]]
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| ==Liquid-vapour equilibria==
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| <ref>[http://dx.doi.org/10.1063/1.2215612 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)]</ref>
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| ==Virial coefficients==
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| The [[second virial coefficient]] has been calculated by Chialvo et al <ref>[http://dx.doi.org/10.1016/j.molliq.2006.08.018 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)]</ref>.
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| ==Melting point==
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| <math> T_m = 269.8 \pm 0.1</math> K <ref>[https://doi.org/10.1063/1.5008478 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)]</ref>.
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| ==References==
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| <references/>
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| {{Numeric}}
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| [[Category: Water]] | | [[Category: Water]] |
| [[Category: Models]] | | [[Category: Models]] |