TIP4P/2005 model of water: Difference between revisions

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==Phase diagram==
==Phase diagram==
[[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.
*[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)]
*[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)]

Revision as of 13:15, 7 July 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


(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.

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

Related reading

External links and resources

This page contains numerical values and/or equations. If you intend to use ANY of the numbers or equations found in SklogWiki in any way, you MUST take them from the original published article or book, and cite the relevant source accordingly.