Direct calculation of solid-liquid interfacial free energy for molecular systems: TIP4P ice-water interface.
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 {112[over]0} 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.
Handel
Richard
R
Department of Mathematics, University of Leicester, Leicester, United Kingsom.
Davidchack
Ruslan L
RL
Anwar
Jamshed
J
Brukhno
Andrey
A