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Direct calculation of solid-liquid interfacial free energy for molecular systems: TIP4P ice-water interface

Research output: Contribution to journalJournal article

Published

Article number036104
Journal publication date25/01/2008
JournalPhysical review letters
Journal number3
Volume100
Number of pages4
Original languageEnglish

Abstract

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 {11 (2) over bar0} 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.