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Volume 141, 2009
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What ice can teach us about water interactions: a critical comparison of the performance of different water models

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Abstract

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 α and κT; 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.

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Publication details

The article was received on 01 Apr 2008, accepted on 09 May 2008 and first published on 19 Sep 2008


Article type: Paper
DOI: 10.1039/B805531A
Citation: Faraday Discuss., 2009,141, 251-276
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    What ice can teach us about water interactions: a critical comparison of the performance of different water models

    C. Vega, J. L. F. Abascal, M. M. Conde and J. L. Aragones, Faraday Discuss., 2009, 141, 251
    DOI: 10.1039/B805531A

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