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 (BF) 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 topology file for the TIP4P/2005 model

Phase diagram

The phase diagram of the TIP4P/2005 model is given in the publication by

• 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)

Surface tension

The surface tension has also been studied for the TIP4P/2005 model (Ref. 3).

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 (Ref. 4) (experimental value: 0.23 Ų 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)
3. 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)
4. 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)