title: The Melting Temperature of Liquid Water with the Effective Fragment Potential.
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).
authors.affiliation: Ames Laboratory, US-DOE and Department of Chemistry, Iowa State University , Ames, Iowa 50011, United States.
authors.forename: Kurt R
authors.initials: KR
authors.lastname: Brorsen
authors.affiliation: Department of Chemistry, University of Illinois at Urbana-Champaign , 600 South Mathews Avenue, Urbana, Illinois 61801, United States.
authors.forename: Soohaeng Yoo
authors.initials: SY
authors.lastname: Willow
authors.affiliation: Physical Sciences Division, Pacific Northwest National Laboratory , 902 Battelle Boulevard, P.O. Box 999, MS K1-83, Richland, Washington 99352, United States.
authors.forename: Sotiris S
authors.initials: SS
authors.lastname: Xantheas
authors.affiliation: Ames Laboratory, US-DOE and Department of Chemistry, Iowa State University , Ames, Iowa 50011, United States.
authors.forename: Mark S
authors.initials: MS
authors.lastname: Gordon
keywords: direct coexistence simulation; effective fragment potential; ice; melting temperature; water