The melting temperature of liquid water with the effective fragment potential

Journal Article · Thu Sep 17 00:00:00 EDT 2015 · Journal of Physical Chemistry Letters, 6(18):3555-3559

DOI:https://doi.org/10.1021/acs.jpclett.5b01702· OSTI ID:1222056

Brorsen, Kurt R.; Willow, Soohaeng Y.; Xantheas, Sotiris S.; Gordon, Mark S.

Direct simulation of the solid-liquid water interface with the effective fragment potential (EFP) via the constant enthalpy and pressure (NPH) ensemble was used to estimate the melting temperature (Tm) of ice-Ih. Initial configurations and velocities, taken from equilibrated constant pressure and temperature (NPT) simulations at T = 300 K, 350 K and 400 K, respectively, yielded corresponding Tm values of 378±16 K, 382±14 K and 384±15 K. These estimates are consistently higher than experiment, albeit to the same degree with previously reported estimates using density functional theory (DFT)-based Born-Oppenheimer simulations with the Becke-Lee-Yang-Parr functional plus dispersion corrections (BLYP-D). KRB was supported by a Computational Science Graduate Fellowship from the Department of Energy. MSG was supported by a U.S. National Science Foundation Software Infrastructure (SI2) grant (ACI – 1047772). SSX acknowledges support from the US Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences. Pacific Northwest National Laboratory (PNNL) is a multiprogram national laboratory operated for DOE by Battelle.

• Research Organization: Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
• Sponsoring Organization: USDOE
• DOE Contract Number: AC05-76RL01830
• OSTI ID: 1222056
• Report Number(s): PNNL-SA-111832; KC0301020
• Journal Information: Journal of Physical Chemistry Letters, 6(18):3555-3559, Journal Name: Journal of Physical Chemistry Letters, 6(18):3555-3559
• Country of Publication: United States
• Language: English