Difference between revisions of "TIP4P/2005 model of water"

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<ref>[http://dx.doi.org/10.1063/1.2121687    J. L. F. Abascal and C. Vega "A general purpose model for the condensed phases of water: TIP4P/2005", Journal of Chemical Physics, '''123''' 234505 (2005)]</ref>
 
<ref>[http://dx.doi.org/10.1063/1.2121687    J. L. F. Abascal and C. Vega "A general purpose model for the condensed phases of water: TIP4P/2005", Journal of Chemical Physics, '''123''' 234505 (2005)]</ref>
 
is a re-parameterisation of the original [[TIP4P]] potential for [[Computer simulation techniques | simulations]] of [[water]].
 
is a re-parameterisation of the original [[TIP4P]] potential for [[Computer simulation techniques | simulations]] of [[water]].
TIP4P/2005 is a rigid planar model, having a similar geometry to the Bernal and  Fowler ([[BF]]) model.
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TIP4P/2005 is a rigid planar model, having a similar geometry to the [[BF |Bernal and  Fowler model]].
 
==Parameters==
 
==Parameters==
 
[[Image:Water_empirical1.png|center|300px]]
 
[[Image:Water_empirical1.png|center|300px]]

Revision as of 15:00, 19 May 2009

The TIP4P/2005 model [1] is a re-parameterisation of the original TIP4P potential for simulations of water. TIP4P/2005 is a rigid planar model, having a similar geometry to the Bernal and Fowler model.

Parameters

Water empirical1.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 3.1589 93.2 0 0.5564 -2q(H) 0.1546


Phase diagram

The phase diagram of the TIP4P/2005 model is given in a publication by Abascal, Sanz and Vega.

Liquid-vapour equilibria

Plastic crystal phases

Recent simulations have suggested the possibility of a plastic crystal phase or phases for water.

Surface tension

The surface tension has been studied for the TIP4P/2005 model by Vega and Miguel.

Self-diffusion coefficient

The TIP4P/2005 potential has a self-diffusion coefficient, in bulk water at 298 K, of 0.21 Å2 ps−1 in a classical simulation of 216 water molecules (experimental value: 0.23 Å2 ps−1).

References

External links and resources

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