Solid−Liquid Interfacial Free Energy of Water: A Molecular Dynamics Simulation Study

Abstract

The superheating-undercooling hysteresis method and molecular dynamics simulation [Luo et al. Phys. Rev. B 2003, 68, 134206] were applied to estimate solid-liquid interfacial free energy (γ) of model water at ambient pressure. Two models of water were selected, the TIP4P-Ew and TIP5P-Ew, which are the improved TIP4P and TIP5P model (for the use with Ewald technique), respectively. The calculated γ at 1 bar is 37 mJ/m(2) for TIP4P-Ew and 42 mJ/m(2) for TIP5P-Ew, consistent with a previous direct MD simulation (39 mJ/m(2)), as well as within the range of measured values (25-44 mJ/m(2)).