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Issue 35, 2015
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Mechanism of anisotropic surface self-diffusivity at the prismatic ice–vapor interface

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Abstract

Predictive theoretical models for mesoscopic roughening of ice require improved understanding of attachment kinetics occurring at the ice–vapor interface. Here, we use classical molecular dynamics to explore the generality and mechanics of a transition from anisotropic to isotropic self-diffusivity on exposed prismatic surfaces. We find that self-diffusion parallel to the crystallographic a-axis is favored over the c-axis at sub-melt temperatures below about −35 °C, for three different representations of the water–water intermolecular potential. In the low-temperature anisotropic regime, diffusion results from interstitial admolecules encountering entropically distinct barriers to diffusion in the two in-plane directions. At higher temperatures, isotropic self-diffusion occurring deeper within the quasi-liquid layer becomes the dominant mechanism, owing to its larger energy of activation.

Graphical abstract: Mechanism of anisotropic surface self-diffusivity at the prismatic ice–vapor interface

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Article information


Submitted
06 Mar 2015
Accepted
07 Aug 2015
First published
07 Aug 2015

Phys. Chem. Chem. Phys., 2015,17, 22947-22958
Article type
Paper
Author version available

Mechanism of anisotropic surface self-diffusivity at the prismatic ice–vapor interface

I. Gladich, A. Oswald, N. Bowens, S. Naatz, P. Rowe, M. Roeselova and S. Neshyba, Phys. Chem. Chem. Phys., 2015, 17, 22947
DOI: 10.1039/C5CP01330E

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