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

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The '''TIP4P/2005''' model
 
The '''TIP4P/2005''' model
 
<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 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.
 
TIP4P/2005 is a rigid planar model, having a similar geometry to the Bernal and  Fowler ([[BF]]) model.
 
==Parameters==
 
==Parameters==
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====Liquid-vapour equilibria====
 
====Liquid-vapour equilibria====
 
*[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)]
 
*[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)]
 +
====Plastic crystal phases====
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Recent simulations have suggested the possibility of a [[Plastic crystals | plastic crystal]] phase or phases for water.
 +
*[http://dx.doi.org/10.1039/b812834k J. L. Aragones, M. M. Conde, E. G. Noya and C. Vega "The phase diagram of water at high pressures as obtained by computer simulations of the TIP4P/2005 model: the appearance of a plastic crystal phase", Physical Chemistry Chemical Physics '''11''' pp. 543- (2009)]
 
==Surface tension==
 
==Surface tension==
 
The [[surface tension]] has been studied for the TIP4P/2005 model by Vega and Miguel.
 
The [[surface tension]] has been studied for the TIP4P/2005 model by Vega and Miguel.
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==References==
 
==References==
 
<references/>
 
<references/>
'''Related reading'''
 
*[http://dx.doi.org/10.1039/b812834k J. L. Aragones, M. M. Conde, E. G. Noya and C. Vega "The phase diagram of water at high pressures as obtained by computer simulations of the TIP4P/2005 model: the appearance of a plastic crystal phase", Physical Chemistry Chemical Physics '''11''' pp. 543- (2009)]
 
 
 
==External links and resources==
 
==External links and resources==
 
*[http://emoles.quim.ucm.es/pdf/aiche_talk_web.pdf Presentation: Comparing the performance of TIP4P/2005 with other water models]
 
*[http://emoles.quim.ucm.es/pdf/aiche_talk_web.pdf Presentation: Comparing the performance of TIP4P/2005 with other water models]

Revision as of 14:59, 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 (BF) 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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