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First principles isothermal-isobaric centroid molecular dynamics simulation of high pressure ices
https://repo.qst.go.jp/records/49519
https://repo.qst.go.jp/records/49519128d122a-7078-4687-892e-2b4c2571c124
| Item type | 学術雑誌論文 / Journal Article(1) | |||||
|---|---|---|---|---|---|---|
| 公開日 | 2019-01-29 | |||||
| タイトル | ||||||
| タイトル | First principles isothermal-isobaric centroid molecular dynamics simulation of high pressure ices | |||||
| 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 |
池田, 隆司
× 池田, 隆司× Ikeda, Takashi |
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| 抄録 | ||||||
| 内容記述タイプ | Abstract | |||||
| 内容記述 | To assess the performance of our implemented first principles isothermal-isobaric centroid molecular dynamics (CMD) we performed Born-Oppenheimer (BO) CMD simulations in the NPT ensemble for high pressure ices (HPIs) VIII, VII, and X at 270 K. By elevating pressure the crystal system is found to transform from tetragonal to cubic at ∼30 GPa, accompanying the proton order (ice VIII)-disorder (ice VII) transition observed to occur in our BO-CMD simulations. Moreover, our simulations are proved to be able to reproduce well both infrared and Raman spectra for HPIs in the frequency range above ∼ 500 cm−1. | |||||
| 書誌情報 |
Chemical Physics Letters 巻 717, p. 141-146, 発行日 2019-01 |
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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.2019.01.008 | |||||
| 関連サイト | ||||||
| 識別子タイプ | DOI | |||||
| 関連識別子 | https://doi.org/10.1016/j.cplett.2019.01.008 | |||||
