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

Ivan Gladich, Amrei Oswald, Natalie Bowens, Sam Naatz, Penny Rowe, Martina Roeselova, Steven Neshyba

Research output: Contribution to journalArticle

5 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)22947-22958
Number of pages12
JournalPhysical Chemistry Chemical Physics
Volume17
Issue number35
DOIs
Publication statusPublished - 7 Aug 2015

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Ice
diffusivity
ice
Vapors
vapors
water
Temperature
attachment
interstitials
activation
molecular dynamics
Water
kinetics
Molecular Dynamics Simulation
liquids
Mechanics
Theoretical Models
Molecular dynamics
Chemical activation
temperature

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

Mechanism of anisotropic surface self-diffusivity at the prismatic ice-vapor interface. / Gladich, Ivan; Oswald, Amrei; Bowens, Natalie; Naatz, Sam; Rowe, Penny; Roeselova, Martina; Neshyba, Steven.

In: Physical Chemistry Chemical Physics, Vol. 17, No. 35, 07.08.2015, p. 22947-22958.

Research output: Contribution to journalArticle

Gladich, I, Oswald, A, Bowens, N, Naatz, S, Rowe, P, Roeselova, M & Neshyba, S 2015, 'Mechanism of anisotropic surface self-diffusivity at the prismatic ice-vapor interface', Physical Chemistry Chemical Physics, vol. 17, no. 35, pp. 22947-22958. https://doi.org/10.1039/c5cp01330e
Gladich, Ivan ; Oswald, Amrei ; Bowens, Natalie ; Naatz, Sam ; Rowe, Penny ; Roeselova, Martina ; Neshyba, Steven. / Mechanism of anisotropic surface self-diffusivity at the prismatic ice-vapor interface. In: Physical Chemistry Chemical Physics. 2015 ; Vol. 17, No. 35. pp. 22947-22958.
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