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A study of the ice-water interface using the TIP4P/2005 water model | | Jorge Benet
; Luis G. MacDowell
; Eduardo Sanz
; | | Date: |
1 Oct 2014 | | Abstract: | In this work we study the ice-water interface under coexistence conditions by
means of molecular simulations using the TIP4P/2005 water model. Following the
methodology proposed by Hoyt and co-workers [J. J. Hoyt, M. Asta and A. Karma,
Phys. Rev. Lett., 86, 5530, (2001)] we measure the interfacial free energy of
ice with liquid water by analysing the spectrum of capillary fluctuations of
the interface. We get an orientationally averaged interfacial free energy of
27(2) mN/m, in good agreement with a recent estimate obtained from simulation
data of the size of critical clusters [E. Sanz, C. Vega, J. R. Espinosa, R.
Caballero-Bernal, J. L. F. Abascal and C. Valeriani, JACS, 135, 15008, (2013)].
We also estimate the interfacial free energy of different planes and obtain
27(2), 28(2)and 28(2) mN/m for the basal, the primary prismatic and the
secondary prismatic planes respectively. Finally, we inspect the structure of
the interface and find that its thickness is of approximately 4-5 molecular
diameters. Moreover, we find that when the basal plane is exposed to the fluid
the interface alternates regions of cubic ice with regions of hexagonal ice. | | Source: | arXiv, 1410.0290 | | Services: | Forum | Review | PDF | Favorites | |
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