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The Melting Temperature of Liquid Water with the Effective Fragment Potential

TitleThe Melting Temperature of Liquid Water with the Effective Fragment Potential
Publication TypeJournal Article
Year of Publication2015
AuthorsBrorsen, KR, Willow, SY, Xantheas, SS, Gordon, MS
JournalJournal of Physical Chemistry Letters
Volume6
Pagination3555-3559
Date Published09
Type of ArticleArticle
ISBN Number1948-7185
Accession NumberWOS:000361858800008
Keywords1st principles, coexistence properties, density-functional theory, energy surface, ice, lennard-jones system, models, molecular-orbital method, simulations, triple-point, virial-coefficient
Abstract

The direct simulation of the solid liquid water interface with the effective fragment potential (EPP) via the constant enthalpy and pressure (NPH) ensemble was used to estimate the melting temperature (T-m) of ice-I-h. 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 T., 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).

DOI10.1021/acs.jpclett.5b01702
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