Communication: The Effect of Dispersion Corrections on the Melting Temperature of Liquid Water
Journal Article
·
· Journal of Chemical Physics, 134(12):Article No. 121105
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 Lab. (PNNL), Richland, WA (United States)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- AC05-76RL01830
- OSTI ID:
- 1011802
- Report Number(s):
- PNNL-SA-77061; JCPSA6; KC0301020; TRN: US201109%%617
- Journal Information:
- Journal of Chemical Physics, 134(12):Article No. 121105, Vol. 134, Issue 12; ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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