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/content/aip/journal/jcp/134/12/10.1063/1.3573375
2011-03-29
2016-12-03

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 iceI 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.

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