Direct Calculation of Solid-Liquid Interfacial Free Energy for Molecular Systems: TIP4P Ice-Water Interface

摘要

By extending the cleaving method to molecular systems, we perform direct calculations of the ice Ih-water interfacial free energy for the TIP4P model. The values for the basal, prism, and {1120} faces are 23.3 ± 0.8 mJ m~(-2), 23.6 ± 1.0 mJ m~(-2), and 24.7 ± 0.8 mJ m~(-2), respectively. The closeness of these values implies a minimal role of thermodynamic factors in the anisotropic growth of ice crystals. These results are about 20% lower than the best experimental estimates. However, the Turnbull coefficient is about 50% higher than for real water, indicating a possible limitation of the TIP4P model in describing freezing.