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

摘要

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 (gamma) 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 gamma 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).