Difference between revisions of "TIP4P/Ice model of water"

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m (TIP4P/ice moved to TIP4P/Ice: Corrected the name as per the publication.)
m (Corrected name.)
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The '''TIP4P/ice''' model  is a re-parameterisation of the original [[TIP4P]] potential for simulations of [[ice phases]]
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The '''TIP4P/Ice''' model  is a re-parameterisation of the original [[TIP4P]] potential for simulations of [[ice phases]]
 
<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>.
 
TIP4P/ice is a rigid planar model, having a similar geometry to the Bernal and  Fowler ([[BF]]) model.
 
TIP4P/ice is a rigid planar model, having a similar geometry to the Bernal and  Fowler ([[BF]]) model.

Revision as of 15:55, 10 June 2009

The TIP4P/Ice model is a re-parameterisation of the original TIP4P potential for simulations of ice phases [1]. TIP4P/ice is a rigid planar model, having a similar geometry to the Bernal and Fowler (BF) model.

Parameters

Four site water model.png


r_{\mathrm {OH}} (Å) \angleHOH , deg \sigma (Å) \epsilon/k (K) q(O) (e) q(H) (e) q(M) (e) r_{\mathrm {OM}} (Å)
0.9572 104.52 3.1668 106.1 0 0.5897 -2q(H) 0.1577

Liquid-vapour equilibria

References

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