We report the results of the melting temperature (Tm) of liquid water for the Becke-Lee- Yang-Parr (BLYP) density functional including Dispersion corrections (BLYP-D) and the TTM3-F ab-initio based classical potential via constant pressure and constant enthalpy (NPH) ensemble molecular dynamics simulations of an ice Ih-liquid coexisting system. The inclusion of dispersion corrections to BLYP lowers the melting temperature of liquid water to Tm=360 K, which is a large improvement over the value of Tm > 400 K obtained with the original BLYP functional. The ab-initio based flexible, polarizable Thole-type model (TTM3-F) produces Tm=248 K from classical molecular dynamics simulations.
Revised: April 18, 2011 |
Published: March 28, 2011
Citation
Yoo S., and S.S. Xantheas. 2011.Communication: The Effect of Dispersion Corrections on the Melting Temperature of Liquid Water.Journal of Chemical Physics 134, no. 12:Article No. 121105.PNNL-SA-77061.doi:10.1063/1.3573375