期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 17, 期 35, 页码 22947-22958出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c5cp01330e
关键词
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资金
- NSF [CHE-1306366, ARC-1108451]
- USACH-DICYT [041331CC_DAS]
- Czech Science Foundation [13-06181S]
- Division Of Chemistry
- Direct For Mathematical & Physical Scien [1306366] Funding Source: National Science Foundation
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 degrees 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.
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