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Solid–liquid interfacial free energy of ice Ih, ice Ic, and ice 0 within a mono-atomic model of water via the capillary wave method
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Ambler, Michael, Vorselaars, Bart, Allen, M. P. and Quigley, David (2017) Solid–liquid interfacial free energy of ice Ih, ice Ic, and ice 0 within a mono-atomic model of water via the capillary wave method. The Journal of Chemical Physics, 146 (7). 074701. doi:10.1063/1.4975776
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Official URL: http://dx.doi.org/10.1063/1.4975776
Abstract
We apply the capillary wave method, based on measurements of fluctuations in a ribbon-like interfacial geometry, to determine the solid–liquid interfacial free energy for both polytypes of ice I and the recently proposed ice 0 within a mono-atomic model of water. We discuss various choices for the molecular order parameter, which distinguishes solid from liquid, and demonstrate the influence of this choice on the interfacial stiffness. We quantify the influence of discretisation error when sampling the interfacial profile and the limits on accuracy imposed by the assumption of quasi one-dimensional geometry. The interfacial free energies of the two ice I polytypes are indistinguishable to within achievable statistical error and the small ambiguity which arises from the choice of order parameter. In the case of ice 0, we find that the large surface unit cell for low index interfaces constrains the width of the interfacial ribbon such that the accuracy of results is reduced. Nevertheless, we establish that the interfacial free energy of ice 0 at its melting temperature is similar to that of ice I under the same conditions. The rationality of a core–shell model for the nucleation of ice I within ice 0 is questioned within the context of our results.
| Item Type: | Journal Article | ||||||||
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| Subjects: | Q Science > QC Physics | ||||||||
| Divisions: | Faculty of Science > Physics | ||||||||
| Library of Congress Subject Headings (LCSH): | Ice nuclei , Ice crystals | ||||||||
| Journal or Publication Title: | The Journal of Chemical Physics | ||||||||
| Publisher: | American Institute of Physics | ||||||||
| ISSN: | 0021-9606 | ||||||||
| Official Date: | 15 February 2017 | ||||||||
| Dates: |
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| Volume: | 146 | ||||||||
| Number: | 7 | ||||||||
| Article Number: | 074701 | ||||||||
| DOI: | 10.1063/1.4975776 | ||||||||
| Status: | Peer Reviewed | ||||||||
| Publication Status: | Published | ||||||||
| Access rights to Published version: | Restricted or Subscription Access | ||||||||
| RIOXX Funder/Project Grant: |
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