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Structural Fluctuation of a Protonated Water Cluster
https://doi.org/10.24517/00011967
https://doi.org/10.24517/00011967aebb90ee-9064-4167-8995-54925253c143
| 名前 / ファイル | ライセンス | アクション |
|---|---|---|
ISCS2013Proceedings-17-22.pdf (442.5 kB)
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| Item type | 報告書 / Research Paper(1) | |||||
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| 公開日 | 2017-10-03 | |||||
| タイトル | ||||||
| タイトル | Structural Fluctuation of a Protonated Water Cluster | |||||
| 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_18ws | |||||
| 資源タイプ | research report | |||||
| ID登録 | ||||||
| ID登録 | 10.24517/00011967 | |||||
| ID登録タイプ | JaLC | |||||
| 著者 |
Guritno, Cometta S.
× Guritno, Cometta S.× Miura, Shinichi |
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| 書誌情報 |
Recent development in computational science : Selected Papers from the International Symposium on Computational Science - International Symposium on Computational Science Kanazawa University, Japan 巻 4, p. 17-22, 発行日 2013-02-01 |
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| ISSN | ||||||
| 収録物識別子タイプ | ISSN | |||||
| 収録物識別子 | 2223-0785 | |||||
| 出版者 | ||||||
| 出版者 | Kanazawa e-Publishing | |||||
| 抄録 | ||||||
| 内容記述タイプ | Abstract | |||||
| 内容記述 | In the present study we adopt a dissociable and polarizable potential model to simulate how a protonated water cluster H+(H2O)8 structure changes over different levels of temperature. Potential energy plays a major role in defining the configuration of the molecular cluster. For the lowest temperature we examined, 20 K, generated structures by the simulation are dominated by a flowerlike structure, in line with the structure of the known minimum energy configuration for the H+(H2O)8 cluster. As temperature increases, the structure changes to more open ones, complemented with single ring characteristic. In higher temperature the ring decreases in size, indicating tendency to be more open as temperature rises. At the highest examined temperature, 260 K, treelike structures instead dominate the cluster. Each kind of structure corresponds to a certain range of potential energy. Higher temperature contributes to higher potential energy, thus confirming that higher potential energy corresponds to more open structures, or longer range of molecular configuration. | |||||
| 権利 | ||||||
| 権利情報 | Organizing Committee of ISCS 2013 | |||||
| 著者版フラグ | ||||||
| 出版タイプ | VoR | |||||
| 出版タイプResource | http://purl.org/coar/version/c_970fb48d4fbd8a85 | |||||
