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

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*[[DL_POLY FIELD file for the TIP4P/2005 model]]
 
*[[DL_POLY FIELD file for the TIP4P/2005 model]]
*[[GROMACS topology file for the TIP4P/2005 model]]
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*[http://emoles.quim.ucm.es/frames_en.html GROMACS topology file for the TIP4P/2005 model]
 
==Phase diagram==
 
==Phase diagram==
 
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.

Revision as of 15:39, 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

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.

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

  1. 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)
  2. 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)
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