Chemistry, Ames Laboratory
Journal or Book Title
Journal of Physical Chemistry Letters
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).
American Chemical Society
Brorsen, Kurt Ryan; Willow, Soohaeng Y.; Xantheas, Sotiris S.; and Gordon, Mark S., "The Melting Temperature of Liquid Water with the Effective Fragment Potential" (2015). Ames Laboratory Publications. 348.