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First-principles path-integral based molecular dynamics simulation of hydrogen hydrate in C0 phase
https://repo.qst.go.jp/records/81161
https://repo.qst.go.jp/records/81161b0210794-f14f-4989-baac-9a92c35474a9
| Item type | 学術雑誌論文 / Journal Article(1) | |||||
|---|---|---|---|---|---|---|
| 公開日 | 2020-12-02 | |||||
| タイトル | ||||||
| タイトル | First-principles path-integral based molecular dynamics simulation of hydrogen hydrate in C0 phase | |||||
| 言語 | ||||||
| 言語 | eng | |||||
| 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 | journal article | |||||
| アクセス権 | ||||||
| アクセス権 | metadata only access | |||||
| アクセス権URI | http://purl.org/coar/access_right/c_14cb | |||||
| 著者 |
Ikeda, Takashi
× Ikeda, Takashi× Takashi, Ikeda |
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| 抄録 | ||||||
| 内容記述タイプ | Abstract | |||||
| 内容記述 | The crystal structure proposed experimentally for C0 phase of H2 hydrate has been assessed by first-principles path-integral based molecular dynamics simulations. Our constant pressure and temperature simulations in the NPT ensemble suggest that H2 hydrate in C0 phase has a hexagonal unit cell in agreement with experiments. The fractional coordinates of H2O molecules also agree well with the experimental ones, supporting the presence of interpenetrating spiral chains of H-bonded water molecules. Limitations in the linear response theory used to compute the Raman spectra allow at least for a qualitative agreement with the observed experimental ones. | |||||
| 書誌情報 |
Chemical Physics Letters 巻 763, p. 138222, 発行日 2020-11 |
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| 出版者 | ||||||
| 出版者 | Elsevier | |||||
| ISSN | ||||||
| 収録物識別子タイプ | ISSN | |||||
| 収録物識別子 | 0009-2614 | |||||
| DOI | ||||||
| 識別子タイプ | DOI | |||||
| 関連識別子 | 10.1016/j.cplett.2020.138222 | |||||
| 関連サイト | ||||||
| 識別子タイプ | DOI | |||||
| 関連識別子 | https://doi.org/10.1016/j.cplett.2020.138222 | |||||
