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

TL;DR

This paper critically compares the performance of popular water models (TIP3P, TIP4P, TIP5P, TIP4P/2005) across ten properties, concluding TIP4P/2005 offers the most accurate overall description of water behavior.

Contribution

It provides a comprehensive evaluation of water models' accuracy for various properties and discusses the design principles behind the best-performing model, TIP4P/2005.

Findings

TIP4P/2005 best describes most water properties

TIP3P has the poorest performance

TIP5P and TIP4P have similar overall performance

Abstract

The performance of several popular water models (TIP3P, TIP4P, TIP5P and TIP4P/2005) is analysed. 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 density at room pressure and thermal coefficients $\alpha$ and $\kappa_T$; 7. structure of liquid water and ice; 8. equation of state at high pressures; 9. diffusion coefficient; 10. dielectric constant. For each property, the performance of each model is analysed 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, with the only exception of the dielectric constant. In the second position, TIP5P and TIP4P yield an overall similar performance, 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.