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

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 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.

Hydrogen bonding and orientation effects on the accommodation of methylamine at the air-water interface

“…These two models represent one of the state of the art models for simulations of liquid water and ice using classical non-polarizable MD. 31,32,57,58 Moreover, the lower and higher values of free energy of hydration reported in Table I correspond for MA solvated in these water models. For all these reasons, these two models can provide us a good sample helping in drawing conclusions that can be as general as possible.…”

Diffusion coefficient and shear viscosity of rigid water models

“…These models vary in the number of considered interaction sites, their flexibility or rigidity and their treatment or neglect of polarizability. Reviews of water models [1][2][3] have addressed their relative merits to model the thermodynamic (e.g. phase diagram or heat capacities), structural and dynamic properties of water.…”

Six-site polarizable model of water based on the classical Drude oscillator

“…However, due to its unique set of physical and chemical properties, development of a water model based on a simple energy function that accurately reproduces a wide range of water properties is still a challenging task and being revisited continuously. [3][4][5] Many classical force field models, in which the energy function treats the nonbond terms in a pairwise additive fashion and implicitly incorporates induced polarization by optimizing the fixed partial atomic charges to yield average polarizable induction in the bulk phase, have been developed for water. [6][7][8][9][10][11][12][13][14] While commonly employed in simulations, such as the TIP3P model, 8 additive models have the inability to capture the sensitive polarizable feature of water, and thus result a) Author to whom correspondence should be addressed.…”