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

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

 $r_{\mathrm {OH}}$ (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

Phase diagram

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

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).