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Title: Communication: The Effect of Dispersion Corrections on the Melting Temperature of Liquid Water

Abstract

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.

Authors:
;
Publication Date:
Research Org.:
Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1011802
Report Number(s):
PNNL-SA-77061
Journal ID: ISSN 0021-9606; JCPSA6; KC0301020; TRN: US201109%%617
DOE Contract Number:  
AC05-76RL01830
Resource Type:
Journal Article
Journal Name:
Journal of Chemical Physics, 134(12):Article No. 121105
Additional Journal Information:
Journal Volume: 134; Journal Issue: 12; Journal ID: ISSN 0021-9606
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ENTHALPY; FUNCTIONALS; MELTING; WATER

Citation Formats

Yoo, Soohaeng, and Xantheas, Sotiris S. Communication: The Effect of Dispersion Corrections on the Melting Temperature of Liquid Water. United States: N. p., 2011. Web. doi:10.1063/1.3573375.
Yoo, Soohaeng, & Xantheas, Sotiris S. Communication: The Effect of Dispersion Corrections on the Melting Temperature of Liquid Water. United States. https://doi.org/10.1063/1.3573375
Yoo, Soohaeng, and Xantheas, Sotiris S. 2011. "Communication: The Effect of Dispersion Corrections on the Melting Temperature of Liquid Water". United States. https://doi.org/10.1063/1.3573375.
@article{osti_1011802,
title = {Communication: The Effect of Dispersion Corrections on the Melting Temperature of Liquid Water},
author = {Yoo, Soohaeng and Xantheas, Sotiris S},
abstractNote = {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.},
doi = {10.1063/1.3573375},
url = {https://www.osti.gov/biblio/1011802}, journal = {Journal of Chemical Physics, 134(12):Article No. 121105},
issn = {0021-9606},
number = 12,
volume = 134,
place = {United States},
year = {Mon Mar 28 00:00:00 EDT 2011},
month = {Mon Mar 28 00:00:00 EDT 2011}
}