TIP4P/2005 model of water: Difference between revisions
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The '''TIP4P/2005''' model | The '''TIP4P/2005''' model | ||
<ref>[http://dx.doi.org/10.1063/1.2121687 | <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 [[BF |Bernal and Fowler model]]. | TIP4P/2005 is a rigid planar model, having a similar geometry to the [[BF |Bernal and Fowler model]]. | ||
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==Phase diagram== | ==Phase diagram== | ||
[[Image:TIP4P_2005_phase_diagram.png|right|400px]] | [[Image:TIP4P_2005_phase_diagram.png|right|400px]] | ||
The [[Phase diagrams | phase diagram]] of the TIP4P/2005 model is given in a publication by Abascal, Sanz and Vega | The [[Phase diagrams | phase diagram]] of the TIP4P/2005 model is given in a publication by Abascal, Sanz and Vega <ref>[http://dx.doi.org/10.1039/b812832d Jose L. F. Abascal, Eduardo Sanz and Carlos Vega "Triple points and coexistence properties of the dense phases of water calculated using computer simulation", Physical Chemistry Chemical Physics '''11''' pp. 556-562 (2009)]</ref> | ||
and for negative [[pressure]]s in the publication | and for negative [[pressure]]s in the publication | ||
<ref>[http://dx.doi.org/10.1063/1.3182727 M. M. Conde, C. Vega, G. A. Tribello, and B. Slater "The phase diagram of water at negative pressures: Virtual ices", Journal of Chemical Physics '''131''' 034510 (2009)]</ref> | |||
====Liquid-vapour equilibria==== | ====Liquid-vapour equilibria==== | ||
<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> | |||
====Plastic crystal phases==== | ====Plastic crystal phases==== | ||
Recent simulations have suggested the possibility of a [[Plastic crystals | plastic crystal]] phase or phases for water | Recent simulations have suggested the possibility of a [[Plastic crystals | plastic crystal]] phase or phases for water <ref>[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)]</ref> | ||
<ref>[http://dx.doi.org/10.1063/1.3156856 J. L. Aragones and C. Vega "Plastic crystal phases of simple water models", Journal of Chemical Physics '''130''' 244504 (2009)]</ref> | |||
==Surface tension== | ==Surface tension== | ||
Revision as of 11:42, 7 January 2010
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
| (Å) | HOH , deg | (Å) | (K) | q(O) (e) | q(H) (e) | q(M) (e) | (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 [2] and for negative pressures in the publication [3]
Liquid-vapour equilibria
Plastic crystal phases
Recent simulations have suggested the possibility of a plastic crystal phase or phases for water [5] [6]
Surface tension
The surface tension has been studied for the TIP4P/2005 model [7] [8]
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) [9].
References
- ↑ 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)
- ↑ Jose L. F. Abascal, Eduardo Sanz and Carlos Vega "Triple points and coexistence properties of the dense phases of water calculated using computer simulation", Physical Chemistry Chemical Physics 11 pp. 556-562 (2009)
- ↑ M. M. Conde, C. Vega, G. A. Tribello, and B. Slater "The phase diagram of water at negative pressures: Virtual ices", Journal of Chemical Physics 131 034510 (2009)
- ↑ 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)
- ↑ 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)
- ↑ J. L. Aragones and C. Vega "Plastic crystal phases of simple water models", Journal of Chemical Physics 130 244504 (2009)
- ↑ C. Vega and E. de Miguel "Surface tension of the most popular models of water by using the test-area simulation method", Journal of Chemical Physics 126 154707 (2007)
- ↑ José Alejandre and Gustavo A. Chapela "The surface tension of TIP4P/2005 water model using the Ewald sums for the dispersion interactions", Journal of Chemical Physics 132 014701 (2010)
- ↑ Thomas E. Markland, Scott Habershon, and David E. Manolopoulos "Quantum diffusion of hydrogen and muonium atoms in liquid water and hexagonal ice", Journal of Chemical Physics 128 194506 (2008)
Related reading
External links and resources
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