Communication: The effect of dispersion corrections on the melting temperature of liquid water

Abstract

The melting temperature (Tm) of liquid water with the Becke-Lee-Yang-Parr (BLYP) density functional including dispersion corrections (BLYP-D) and the Thole-type, version 3 (TTM3-F) ab-initio based flexible, polarizable classical potential is reported via constant pressure and constant enthalpy (NPH) molecular dynamics simulations of an ice Ih-liquid coexisting system. Dispersion corrections to BLYP lower Tm to about 360 K, a large improvement over the value of Tm 400 K previously obtained with the original BLYP functional under the same simulation conditions. For TTM3-F, Tm 248 K from classical molecular dynamics simulations. © 2011 American Institute of Physics.