TIP4P/2005 model of water

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 model.

Parameters

$r_{\mathrm {OH} }$ (Å)	$\angle$HOH , 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

• DL_POLY FIELD file for the TIP4P/2005 model
• GROMACS files for the TIP4P/2005 model

Phase diagram

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

• 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)

and for negative pressures in the publication

• 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)

Liquid-vapour equilibria

• 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)

Plastic crystal phases

Recent simulations have suggested the possibility of a plastic crystal phase or phases for water.

• 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)

Surface tension

The surface tension has been studied for the TIP4P/2005 model by Vega and Miguel.

• 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)

Self-diffusion coefficient

The TIP4P/2005 potential has a self-diffusion coefficient, in bulk water at 298 K, of 0.21 Ų ps⁻¹ in a classical simulation of 216 water molecules (experimental value: 0.23 Ų ps⁻¹).

• 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)

References

Related reading

• Helena L. Pi, Juan L. Aragones, Carlos Vega, Eva G. Noya, Jose L. F. Abascal, Miguel A. Gonzalez and Carl McBride "Anomalies in water as obtained from computer simulations of the TIP4P/2005 model: density maxima, and density, isothermal compressibility and heat capacity minima", Molecular Physics 107 pp. 365-374 (2009)

External links and resources

• Presentation: Comparing the performance of TIP4P/2005 with other water models