What ice can teach us about water interactions: a critical comparison of the performance of different water models.
The performance of several popular water models (TIP3P, TIP4P, TIP5P and TIP4P/2005) is analyzed. For that purpose the predictions for ten different properties of water are investigated, namely: 1. vapour-liquid equilibria (VLE) and critical temperature; 2. surface tension; 3. densities of the different solid structures of water (ices); 4. phase diagram; 5. melting-point properties; 6. maximum in the density of water at room pressure and thermal coefficients alpha and KT; 7. structure of liquid water and ice; 8. equation of state at high pressures; 9. self-diffusion coefficient; 10. dielectric constant. For each property, the performance of each model is analyzed in detail with a critical discussion of the possible reason of the success or failure of the model. A final judgement on the quality of these models is provided. TIP4P/2005 provides the best description of almost all properties of the list, the only exception being the dielectric constant. In second position, TIP5P and TIP4P yield a similar performance overall, and the last place with the poorest description of the water properties is provided by TIP3P. The ideas leading to the proposal and design of the TIP4P/2005 are also discussed in detail. TIP4P/2005 is probably close to the best description of water that can be achieved with a non-polarizable model described by a single Lennard-Jones (LJ) site and three charges.
Vega
C
C
Departamento de Química Física, Facultad de Ciencias Químicas, Universidad Complutense de Madrid, 28040 Madrid, Spain. cvega@quim.ucm.es
Abascal
J L F
JL
Conde
M M
MM
Aragones
J L
JL
D004058:Diffusion; D005740:Gases; D007053:Ice; D008956:Models, Chemical; D044367:Phase Transition; D011312:Pressure; D055672:Static Electricity; D013500:Surface Tension; D013696:Temperature; D014835:Volatilization; D014867:Water / Q000737:chemistry*
D005740:Gases; D007053:Ice; D014867:Water