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

Handel, Richard and Davidchack, Ruslan L. and Anwar, Jamshed and Brukhno, Andrey (2008) Direct calculation of solid-liquid interfacial free energy for molecular systems:TIP4P ice-water interface. Physical review letters, 100 (3). ISSN 0031-9007

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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.

Item Type:
Journal Article
Journal or Publication Title:
Physical review letters
Uncontrolled Keywords:
/dk/atira/pure/subjectarea/asjc/3100
Subjects:
ID Code:
62244
Deposited By:
Deposited On:
13 Feb 2013 16:27
Refereed?:
Yes
Published?:
Published
Last Modified:
18 Nov 2020 12:00