Mechanism of molecular diffusion in ice crystals

Tomoko Ikeda-Fukazawa, Katsuyuki Kawamura, Takeo Hondoh

Research output: Contribution to journalArticle

34 Citations (Scopus)

Abstract

We used molecular dynamics (MD) simulations to investigate the diffusion of O2, N2, CH4, and CO2 in a crystal of ice Ih. The results show that the diffusion mechanism for the molecules differs significantly from the interstitial mechanism that applies to small atoms such as helium. The air molecules hopped between stable sites by a new mechanism called the breaking-bond mechanism in which hydrogen bonds in the lattice are broken. The diffusion coefficients determined from the MD calculations are several orders of magnitude larger than the estimates under the assumption of the interstitial mechanism. We conclude that the repulsive interactive between the air and water molecules in ice is the dominant factor governing the diffusion mechanism.

Original languageEnglish
Pages (from-to)973-979
Number of pages7
JournalMolecular Simulation
Volume30
Issue number13-15
DOIs
Publication statusPublished - Nov 15 2004
Externally publishedYes

Fingerprint

molecular diffusion
Ice
ice
Crystal
Crystals
Molecules
crystals
Molecular dynamics
Helium
interstitials
Air
molecular dynamics
molecules
Hydrogen bonds
Hydrogen Bonds
air
Molecular Dynamics
Atoms
Diffusion Coefficient
Molecular Dynamics Simulation

Keywords

  • Air molecules
  • Hydrogen bond
  • Ice Ih
  • Molecular diffusion
  • Molecular dynamics

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Ikeda-Fukazawa, T., Kawamura, K., & Hondoh, T. (2004). Mechanism of molecular diffusion in ice crystals. Molecular Simulation, 30(13-15), 973-979. https://doi.org/10.1080/08927020410001709307

Mechanism of molecular diffusion in ice crystals. / Ikeda-Fukazawa, Tomoko; Kawamura, Katsuyuki; Hondoh, Takeo.

In: Molecular Simulation, Vol. 30, No. 13-15, 15.11.2004, p. 973-979.

Research output: Contribution to journalArticle

Ikeda-Fukazawa, T, Kawamura, K & Hondoh, T 2004, 'Mechanism of molecular diffusion in ice crystals', Molecular Simulation, vol. 30, no. 13-15, pp. 973-979. https://doi.org/10.1080/08927020410001709307
Ikeda-Fukazawa T, Kawamura K, Hondoh T. Mechanism of molecular diffusion in ice crystals. Molecular Simulation. 2004 Nov 15;30(13-15):973-979. https://doi.org/10.1080/08927020410001709307
Ikeda-Fukazawa, Tomoko ; Kawamura, Katsuyuki ; Hondoh, Takeo. / Mechanism of molecular diffusion in ice crystals. In: Molecular Simulation. 2004 ; Vol. 30, No. 13-15. pp. 973-979.
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