1/1
2 files

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

journal contribution
posted on 13.09.2010, 10:34 by Richard Handel, Ruslan L. Davidchack, Jamshed Anwar, Andrey Brukhno
By extending the cleaving method of Broughton and Gilmer [J. Chem. Phys. 84, 5759 (1986)] to molecular systems we perform direct calculations of the ice Ih–water interfacial free energy at ambient pressure for the TIP4P model. The values for the basal, prism, and {11¯20} faces of ice Ih are determined to be 23.3 ± 0.8mJm−2, 23.6 ± 1.0mJm−2, and 24.7 ± 0.8mJm−2, respectively. The closeness of these values implies a minimal role of thermodynamic factors in determining the anisotropic behaviour observed during ice nucleation. These results are about 20% lower than the best experimentally–based estimates. However, we observe a larger discrepancy in the Turnbull coefficient, which is about 50% higher than for real water, indicating a possible limitation of the TIP4P model in describing the freezing transition.

History

Citation

Physical Review Letters, 2008, 100, pp.036104-1 - 036104-4.

Published in

Physical Review Letters

Publisher

American Physical Society

issn

0031-9007

Copyright date

2008

Available date

13/09/2010

Publisher version

http://journals.aps.org/prl/abstract/10.1103/PhysRevLett.100.036104

Language

en

Usage metrics

Categories

Keywords

Exports