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Comparison of local structure of amorphous tobermorite based on empirical and non-empirical molecular dynamics simulations
https://it-hiroshima.repo.nii.ac.jp/records/2000067
https://it-hiroshima.repo.nii.ac.jp/records/2000067a72a58a8-c4e9-4bdf-8fb4-c118d0dbf326
| 名前 / ファイル | ライセンス | アクション |
|---|---|---|
research59_035-037.pdf (1.2 MB)
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| Item type | 紀要論文 / Departmental Bulletin Paper(1) | |||||||
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| 公開日 | 2025-03-21 | |||||||
| タイトル | ||||||||
| タイトル | Comparison of local structure of amorphous tobermorite based on empirical and non-empirical molecular dynamics simulations | |||||||
| 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 | departmental bulletin paper | |||||||
| 著者 |
Ikumi,KANEMASU, Satoshi,OHMURA
× Ikumi,KANEMASU, Satoshi,OHMURA
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| 抄録 | ||||||||
| 内容記述タイプ | Abstract | |||||||
| 内容記述 | The local structures of amorphous tobermorite are studied using both classical and ab initio molecular dynamics（MD）simulations. The density obtained from the classical MD simulations is lower than that from the ab initio MD simulations. In the ab initio MD simulations, a higher numberof SiO4 tetrahedra is observed compared to the amorphous structure obtained from classical MD. Additionally, network structures consisting of SiO4 tetrahedra are observed. Furthermore, the Ca-O correlations resemble those found in the crystalline state. These features imply that the layered structure of crystalline tobermorite is partially retained in amorphous tobermorite. | |||||||
| 言語 | en | |||||||
| bibliographic_information |
巻 59, p. 35-37, 発行日 2025-03-14 |
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| 出版者 | ||||||||
| 出版者 | 広島工業大学 | |||||||
| item_10002_source_id_9 | ||||||||
| 収録物識別子タイプ | ISSN | |||||||
| 収録物識別子 | 13469975 | |||||||
| item_10002_source_id_11 | ||||||||
| 収録物識別子タイプ | NCID | |||||||
| 収録物識別子 | AA11599110 | |||||||
| フォーマット | ||||||||
| 内容記述タイプ | Other | |||||||
| 内容記述 | application/pdf | |||||||
