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

被引:148
作者
Yoo, Soohaeng [1 ]
Xantheas, Sotiris S. [1 ]
机构
[1] Pacific NW Natl Lab, Div Chem & Mat Sci, Richland, WA 99352 USA
关键词
DENSITY-FUNCTIONAL THEORY; TRANSFERABLE INTERACTION MODELS; 1ST PRINCIPLES SIMULATIONS; ICE I-H; COMPUTER-SIMULATION; MOLECULAR-DYNAMICS; PHASE-TRANSITION; POTENTIAL MODEL; CLUSTERS; APPROXIMATION;
D O I
10.1063/1.3573375
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
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. (C) 2011 American Institute of Physics. [doi:10.1063/1.3573375]
引用
收藏
页数:4
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