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Computation of Redox Potential of Molecule by Energy Representation Method
https://doi.org/10.24517/00011963
https://doi.org/10.24517/00011963dc418a9a-2285-4189-b341-c082a3990385
名前 / ファイル | ライセンス | アクション |
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ISCS2015Proceedings-118-124.pdf (528.7 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 | Computation of Redox Potential of Molecule by Energy Representation Method | |||||
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 | 10.24517/00011963 | |||||
ID登録タイプ | JaLC | |||||
著者 |
Iwayama, Masashi
× Iwayama, Masashi× Kawafuchi, Kazutomo× Saito, Hiroaki× Nagao, Hidemi |
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著者別表示 |
齋藤, 大明
× 齋藤, 大明× 長尾, 秀実 |
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書誌情報 |
Recent development in computational science 巻 6, p. 118-124, 発行日 2015-05-31 |
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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 | We have been applied the conventional approach based on the molecular dynamics simulation to estimate the redox potential so far. In this study, we have focused the computational conditions in order to estimate standard redox potential by using the energy representation method: we calculate excess chemical potential increasing the number of solvent molecules and sampling data for the preparation of energy distribution functions. From these results, we have found that the computational value of the standard redox potential is close to the experimental value in the case of the system with larger number of solvent molecules unaffected by the behavior of counter-ion when we take a sufficient sampling data for the energy distribution functions. | |||||
内容記述 | ||||||
内容記述タイプ | Other | |||||
内容記述 | Selected Papers from the International Symposium on Computational Science - International Symposium on Computational Science Kanazawa University, Japan | |||||
権利 | ||||||
権利情報 | Organizing Committee of ISCS 2015 | |||||
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 |