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

Journal Article · Mon Mar 28 00:00:00 EDT 2011 · Journal of Chemical Physics, 134(12):Article No. 121105

DOI:https://doi.org/10.1063/1.3573375· OSTI ID:1011802

Yoo, Soohaeng; Xantheas, Sotiris S

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.

• Research Organization: Pacific Northwest National Laboratory (PNNL), Richland, WA (US)
• Sponsoring Organization: USDOE
• DOE Contract Number: AC05-76RL01830
• OSTI ID: 1011802
• Report Number(s): PNNL-SA-77061; KC0301020
• Journal Information: Journal of Chemical Physics, 134(12):Article No. 121105, Journal Name: Journal of Chemical Physics, 134(12):Article No. 121105 Journal Issue: 12 Vol. 134; ISSN JCPSA6; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
ENTHALPY
FUNCTIONALS
MELTING
WATER