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Reaxff を用いた高温環境下におけるイソホロンジアミンの安定性に関する分子動力学シミュレーション
https://it-hiroshima.repo.nii.ac.jp/records/2000066
https://it-hiroshima.repo.nii.ac.jp/records/200006679670221-5067-4862-b027-69ee2ebb016a
| 名前 / ファイル | ライセンス | アクション |
|---|---|---|
research59_031-033.pdf (691 KB)
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| Item type | 紀要論文 / Departmental Bulletin Paper(1) | |||||||
|---|---|---|---|---|---|---|---|---|
| 公開日 | 2025-03-21 | |||||||
| タイトル | ||||||||
| タイトル | Reaxff を用いた高温環境下におけるイソホロンジアミンの安定性に関する分子動力学シミュレーション | |||||||
| 言語 | ja | |||||||
| タイトル | ||||||||
| タイトル | Stability of isophoronediamine under high-temperature conditions: molecular-dynamics simulations based on Reaxff. | |||||||
| 言語 | en | |||||||
| 言語 | ||||||||
| 言語 | jpn | |||||||
| 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 |
岸本,俊介,大村,訓史
× 岸本,俊介,大村,訓史
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| 抄録 | ||||||||
| 内容記述タイプ | Abstract | |||||||
| 内容記述 | Using molecular dynamics simulations, we have investigated the behavior of isophoronediamine under high-temperature conditions. Simulations were performed using two types of Reaxff force fields. At room temperature, stable calculations of isophoronediamine were possible with either force field. Regarding the decomposition mechanism of the molecule under high-temperature conditions, it was observed that C-N bond breaking occurred around 2500 K with one of the force fields. With the other force field, a C-C bond was broken and a branched chain-like structure was observed. The temperature at which these bonds breaking occurred was found to differ depending on the force field used. Additionally, simulations were also performed in the presence of water to observe its influence on the decomposition process. | |||||||
| 言語 | en | |||||||
| bibliographic_information |
巻 59, p. 31-33, 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 | |||||||
| 出版タイプ | ||||||||
| 出版タイプ | VoR | |||||||
| 出版タイプResource | http://purl.org/coar/version/c_970fb48d4fbd8a85 | |||||||
