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| ファイル | 記述 | サイズ | フォーマット | |
|---|---|---|---|---|
| 1.4923038.pdf | 1.17 MB | Adobe PDF | 見る/開く |
| タイトル: | An integral equation theory for solvation effects on the molecular structural fluctuation. |
| 著者: | Matsumura, Yoshihiro Sato, Hirofumi    https://orcid.org/0000-0001-6266-9058 (unconfirmed) |
| 著者名の別形: | 佐藤, 啓文 |
| 発行日: | 1-Jul-2015 |
| 出版者: | AIP Publishing |
| 誌名: | The Journal of chemical physics |
| 巻: | 143 |
| 号: | 1 |
| 論文番号: | 014104 |
| 抄録: | A new integral equation theory is proposed, which enables us to efficiently compute conformational distribution of a polyatomic molecule in solution phase. The solvation effect on the intramolecular correlation function is evaluated through a self-consistent procedure. In addition, the analytical expression of solvation free energy is derived, explicitly taking into account the molecular structural fluctuation. The derived equation establishes a direct route between the structural fluctuation and free energy of the molecule. The method was successfully applied to a series of n-alkanes in aqueous solutions to demonstrate the superiority of the proposed theory. |
| 著作権等: | © 2015 AIP Publishing. This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. The following article may be found at http://scitation.aip.org/content/aip/journal/jcp/143/1/10.1063/1.4923038 |
| URI: | http://hdl.handle.net/2433/207647 |
| DOI(出版社版): | 10.1063/1.4923038 |
| PubMed ID: | 26156462 |
| 出現コレクション: | 学術雑誌掲載論文等 |
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