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

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m (Phase diagram: Added a new reference.)
m (Surface tension: Added a new publication.)
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==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
*[http://dx.doi.org/10.1063/1.2715577 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)]
+
<ref>[http://dx.doi.org/10.1063/1.2715577 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)]</ref>
 +
<ref>[http://dx.doi.org/10.1063/1.3279128 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)]</ref>
 +
 
 
==Self-diffusion coefficient==
 
==Self-diffusion coefficient==
 
The TIP4P/2005 potential has a [[Diffusion |self-diffusion]] coefficient, in bulk water at 298 K, of 0.21  &Aring;<sup>2</sup> ps<sup>−1</sup> in a classical simulation of 216 water molecules (experimental value: 0.23  &Aring;<sup>2</sup> ps<sup>−1</sup>).
 
The TIP4P/2005 potential has a [[Diffusion |self-diffusion]] coefficient, in bulk water at 298 K, of 0.21  &Aring;<sup>2</sup> ps<sup>−1</sup> in a classical simulation of 216 water molecules (experimental value: 0.23  &Aring;<sup>2</sup> ps<sup>−1</sup>).

Revision as of 12:39, 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

Four site water model.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

TIP4P 2005 phase diagram.png

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

and for negative pressures in the publication

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 [2] [3]

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

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