RT Journal Article
T1 A general purpose model for the condensed phases of water: TIP4P/2005
A1 Fernández Abascal, José Luis
A1 Vega De Las Heras, Carlos
AB 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.
PB American Institute of Physics
SN 0021-9606
YR 2005
FD 2005
LK https://hdl.handle.net/20.500.14352/92903
UL https://hdl.handle.net/20.500.14352/92903
LA eng
NO 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
NO Ministerio de Ciencia e Innovación (España)
DS Docta Complutense
RD 7 oct 2024