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

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#[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)] | #[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)] | ||

#[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)] | ||

+ | #[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''',543, (2009)] | ||

[[Category: Water]] | [[Category: Water]] | ||

[[Category: Models]] | [[Category: Models]] | ||

{{numeric}} | {{numeric}} |

## Revision as of 15:53, 17 February 2009

The **TIP4P/2005** model 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

(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.

## 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 Å^{2} ps^{−1} in a classical simulation of 216 water molecules (experimental value: 0.23 Å^{2} ps^{−1}).

## 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) - 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**,543, (2009)