A general purpose model for the condensed phases of water: TIP4P/2005

Fernández Abascal, José Luis; Vega De Las Heras, Carlos

A general purpose model for the condensed phases of water: TIP4P/2005

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TIP4P/2005.pdf (512.88 KB)

Official URL

https://doi.org/10.1063/1.2121687

Publication date

2005

Authors

Fernández Abascal, José Luis

Vega De Las Heras, Carlos

Publisher

American Institute of Physics

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URI

https://hdl.handle.net/20.500.14352/92903

Citation

J. L. F. Abascal, C. Vega; A general purpose model for the condensed phases of water: TIP4P/2005. J. Chem. Phys. 15 December 2005; 123 (23): 234505. https://doi.org/10.1063/1.2121687

Abstract

A potential model intended to be a general purpose model for the condensed phases of water is presented. TIP4P/2005 is a rigid four site model which consists of three fixed point charges and one Lennard-Jones center. The parametrization has been based on a fit of the temperature of maximum density (indirectly estimated from the melting point of hexagonal ice), the stability of several ice polymorphs and other commonly used target quantities. The calculated properties include a variety of thermodynamic properties of the liquid and solid phases, the phase diagram involving condensed phases, properties at melting and vaporization, dielectric constant, pair distribution function, and self-diffusion coefficient. These properties cover a temperature range from 123to573K and pressures up to 40000bar. The model gives an impressive performance for this variety of properties and thermodynamic conditions. For example, it gives excellent predictions for the densities at 1bar with a maximum density at 278K and an averaged difference with experiment of 7×10−4g∕cm3.