TIP4P/Ice model of water: Difference between revisions
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<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> | <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> | ||
is a re-parameterisation of the [[TIP4P]] potential for simulations of [[ice phases]]. | is a re-parameterisation of the [[TIP4P]] potential for simulations of [[ice phases]]. | ||
TIP4P/ | TIP4P/Ice is a rigid planar model, having a similar geometry to the original [[BF |Bernal and Fowler model]]. | ||
==Parameters== | ==Parameters== | ||
[[Image:Four_site_water_model.png|center|400px]] | [[Image:Four_site_water_model.png|center|400px]] | ||
Revision as of 18:28, 10 June 2009
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
| (Å) | HOH , deg | (Å) | (K) | q(O) (e) | q(H) (e) | q(M) (e) | (Å) |
| 0.9572 | 104.52 | 3.1668 | 106.1 | 0 | 0.5897 | -2q(H) | 0.1577 |
Liquid-vapour equilibria
References
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