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First principles molecular dynamics study of proton disorder in C1′ phase of H2 hydrate
https://repo.qst.go.jp/records/2000241
https://repo.qst.go.jp/records/2000241da8c2a3d-08f4-43c1-88bf-0fd1815b0054
| アイテムタイプ | 学術雑誌論文 / Journal Article(1) | |||||||
|---|---|---|---|---|---|---|---|---|
| 公開日 | 2023-07-07 | |||||||
| タイトル | ||||||||
| タイトル | First principles molecular dynamics study of proton disorder in C1′ phase of H2 hydrate | |||||||
| 言語 | en | |||||||
| 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 | |||||||
| 著者 |
Ikeda Takashi
× Ikeda Takashi
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| 抄録 | ||||||||
| 内容記述タイプ | Abstract | |||||||
| 内容記述 | The proton-disordered and -ordered crystal structures proposed based on X-ray diffraction experiments for the ??1′ phase of H2 hydrate were investigated using first-principles (FP) path-integral ring-polymer molecular dynamics (RPMD) simulations. Our simulated Raman spectra obtained from the FP-RPMD trajectories provide unambiguous evidence for static orientational disorder of H2O molecules forming stacked H-bonded rings. This feature is essential to reproduce the characteristics of the observed Raman spectra. Furthermore, the present study shows that van der Waals interactions need to be treated carefully to achieve satisfactory computational results. The findings of this study can help for better understanding of icy materials. | |||||||
| 書誌情報 |
Chemical Physics Letters 巻 811, p. 140252-1-140252-7, 発行日 2022-12 |
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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.2022.140252 | |||||||
