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Simulating Raman spectra of hydrogen hydrates using first-principles path-integral ring-polymer molecular dynamics
https://repo.qst.go.jp/records/84909
https://repo.qst.go.jp/records/84909ccf5f77b-c8e7-4720-9cd7-24fa4908d826
| Item type | 学術雑誌論文 / Journal Article(1) | |||||
|---|---|---|---|---|---|---|
| 公開日 | 2022-02-04 | |||||
| タイトル | ||||||
| タイトル | Simulating Raman spectra of hydrogen hydrates using first-principles path-integral ring-polymer molecular dynamics | |||||
| 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 |
Takashi, Ikeda
× Takashi, Ikeda× Takashi, Ikeda |
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| 抄録 | ||||||
| 内容記述タイプ | Abstract | |||||
| 内容記述 | A variant of first-principles (FP) path-integral ring-polymer molecular dynamics (RPMD) simulations was used to investigate the C0, C1, and C2 H2 hydrates at 280 K aiming at reproducing their experimental Raman spectra. We find that our implementation based on white-noise Langevin thermostat applied to the H2O sub-system only in the formulation of FP-RPMD is able to reproduce with high accuracy the characteristic features of the measured Raman spectra of H2 hydrates in all C0, C1, and C2 phases, demonstrating potential of our computational approach for investigating H-containing materials under pressure. | |||||
| 書誌情報 |
Chemical Physics Letters 巻 792, p. 139416, 発行日 2022-01 |
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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.2022.139416 | |||||
| 関連サイト | ||||||
| 識別子タイプ | DOI | |||||
| 関連識別子 | https://doi.org/10.1016/j.cplett.2022.139416 | |||||
