The Melting Temperature of Liquid Water with the Effective Fragment Potential

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2015-08-01
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Brorsen, Kurt
Willow, Soohaeng
Xantheas, Sotiris
Gordon, Mark
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Abstract

The 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 P = 1 atm and T = 305 K, 325 K and 399 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 as previously reported estimates using density functional theory (DFT)-based Born–Oppenheimer simulations with the Becke-Lee–Yang–Parr functional plus dispersion corrections (BLYP-D).

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Reprinted (adapted) with permission from Journal of Physical Chemistry Letters 6 (2015): 3555, doi:10.1021/acs.jpclett.5b01702. Copyright 2015 American Chemical Society.

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Thu Jan 01 00:00:00 UTC 2015
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