Communication: The effect of dispersion corrections on the melting temperature of liquid water |
| |
Authors: | Yoo Soohaeng Xantheas Sotiris S |
| |
Affiliation: | Chemical and Materials Sciences Division, Pacific Northwest National Laboratory, 902 Battelle Boulevard, P.O. Box 999, MS K1-83, Richland, Washington 99352, USA. |
| |
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. |
| |
Keywords: | |
本文献已被 PubMed 等数据库收录! |
|