title: Communication: The effect of dispersion corrections on the melting temperature of liquid water.
abstract: The melting temperature (T(m)) 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 I(h)-liquid coexisting system. Dispersion corrections to BLYP lower T(m) to about 360 K, a large improvement over the value of T(m) > 400 K previously obtained with the original BLYP functional under the same simulation conditions. For TTM3-F, T(m) = 248 K from classical molecular dynamics simulations.
authors: Chemical and Materials Sciences Division, Pacific Northwest National Laboratory, 902 Battelle Boulevard, P.O. Box 999, MS K1-83, Richland, Washington 99352, USA.
authors: Soohaeng
authors: S
authors: Yoo
authors: Sotiris S
authors: SS
authors: Xantheas