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Molecular dynamics study of guest hydrogen molecules in filled ices II and Ic
https://doi.org/10.24517/00054029
https://doi.org/10.24517/000540297c20eef1-effa-4ce4-955a-39cec2c038d1
| 名前 / ファイル | ライセンス | アクション |
|---|---|---|
Sci_Rep62-87-96.pdf (2.6 MB)
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| Item type | 紀要論文 / Departmental Bulletin Paper(1) | |||||
|---|---|---|---|---|---|---|
| 公開日 | 2019-05-21 | |||||
| タイトル | ||||||
| タイトル | Molecular dynamics study of guest hydrogen molecules in filled ices II and Ic | |||||
| 言語 | ||||||
| 言語 | eng | |||||
| キーワード | ||||||
| 言語 | en | |||||
| 主題Scheme | Other | |||||
| 主題 | Filled Ice Ic and II | |||||
| キーワード | ||||||
| 言語 | en | |||||
| 主題Scheme | Other | |||||
| 主題 | C1 | |||||
| キーワード | ||||||
| 言語 | en | |||||
| 主題Scheme | Other | |||||
| 主題 | C2 | |||||
| キーワード | ||||||
| 言語 | en | |||||
| 主題Scheme | Other | |||||
| 主題 | hydrogen guest | |||||
| 資源タイプ | ||||||
| 資源タイプ識別子 | http://purl.org/coar/resource_type/c_6501 | |||||
| 資源タイプ | departmental bulletin paper | |||||
| ID登録 | ||||||
| ID登録 | 10.24517/00054029 | |||||
| ID登録タイプ | JaLC | |||||
| 著者 |
Arman, Yudha
× Arman, Yudha× Miura, Shinichi |
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| 著者別表示 |
三浦, 伸一
× 三浦, 伸一 |
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| 書誌情報 |
The Science Reports of Kanazawa University 巻 62, p. 87-96, 発行日 2018 |
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| ISSN | ||||||
| 収録物識別子タイプ | ISSN | |||||
| 収録物識別子 | 2433-040X | |||||
| 出版者 | ||||||
| 出版者 | Institute of Science and Engineering, Kanazawa University | |||||
| 抄録 | ||||||
| 内容記述タイプ | Abstract | |||||
| 内容記述 | 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. |
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| 著者版フラグ | ||||||
| 出版タイプ | VoR | |||||
| 出版タイプResource | http://purl.org/coar/version/c_970fb48d4fbd8a85 | |||||
| 関連URI | ||||||
| 識別子タイプ | URI | |||||
| 関連識別子 | http://scirep.w3.kanazawa-u.ac.jp/ | |||||
| 関連名称 | http://scirep.w3.kanazawa-u.ac.jp/ | |||||
