Molecular dynamics study on fast diffusion of hydrogen molecules in filled ice II

A Harada and Y Arman and S Miura, JOURNAL OF MOLECULAR LIQUIDS, 292, 111316 (2019).

DOI: 10.1016/j.molliq.2019.111316

Molecular dynamics calculations have been performed for the hydrogen hydrate C-1 that is the ice II filled by the hydrogen molecules. Fast diffusion of the hydrogen molecules in the C-1 crystal was observed; the calculated self-diffusion coefficient is in good agreement with the experimental value. The hydrogen molecules were observed to migrate only inside the tube-like voids in the C-1 and the resulting diffusion processes were highly anisotropic in space. To diffuse the hydrogen molecules, defect or vacancy in the tube-like voids was found to be essential; no diffusion was observed for the system without vacancies. (C) 2019 Elsevier B.V. All rights reserved.

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