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The Melting Temperature of Liquid Water with the Effective Fragment Potential
Kurt R Brorsen1, Soohaeng Yoo Willow2, Sotiris S Xantheas3
1Ames Laboratory, US-DOE and Department of Chemistry, Iowa State University , Ames, Iowa 50011, United States.
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 (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(m) 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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