@article{oai:kanazawa-u.repo.nii.ac.jp:00047706,
 author = {三浦, 伸一 and Arman, Yudha and Miura, Shinichi},
 journal = {The Science Reports of Kanazawa University},
 month = {},
 note = {We have performed molecular dynamics calculations on fully occupied and one
vacancy systems of hydrogen-filled ices II (C1) and Ic (C2) with temperature controlled at
291 K. The pressure of 1 GPa and 4 GPa for C1 and C2, respectively, was adopted, where the
fast diffusion of guest hydrogen molecules was experimentally observed. In our calculations,
hopping processes between lattice sites were observed only in one vacancy system of C1
and C2, indicating the importance of occupation defect for the fast diffusion. The calculated
guest diffusion coefficients for one vacancy systems were found to be in good agreement
with experimental results. The guest molecules in C1 show highly anisotropic diffusion,
moving only along the optical c axis. On the other hand, the hydrogen molecules in C2 are
found to diffuse in space isotropically.},
 pages = {87--96},
 title = {Molecular dynamics study of guest hydrogen molecules in filled ices II and Ic},
 volume = {62},
 year = {2018}
}