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| ファイル | 記述 | サイズ | フォーマット | |
|---|---|---|---|---|
| 1.4733393.pdf | 712.08 kB | Adobe PDF | 見る/開く |
| タイトル: | A modified repulsive bridge correction to accurate evaluation of solvation free energy in integral equation theory for molecular liquids |
| 著者: | Kido, Kentaro Yokogawa, Daisuke Sato, Hirofumi    https://orcid.org/0000-0001-6266-9058 (unconfirmed) |
| 発行日: | 12-Jul-2012 |
| 出版者: | AIP Publishing |
| 誌名: | Journal of Chemical Physics |
| 巻: | 137 |
| 号: | 2 |
| 論文番号: | 024106 |
| 抄録: | Integral equation theory for molecular liquids is one of the powerful frameworks to evaluate solvation free energy (SFE). Different from molecular simulation methods, the theory computes SFE in an analytical manner. In particular, the correction method proposed by Kovalenko and Hirata [Chem. Phys. Lett.290, 237 (Year: 1998);Kovalenko and Hirata J. Chem. Phys.113, 2793 (Year: 2000)]10.1063/1.1305885 is quite efficient in the accurate evaluation of SFE. However, the application has been limited to aqueous solution systems. In the present study, an improved method is proposed that is applicable to a wide range of solution systems. The SFE of a variety of solute molecules in chloroform and benzene solvents is evaluated. A key is the adequate treatment of excluded volume in SFE calculation. By utilizing the information of chemical bonds in the solvent molecule, the accurate computation of SFE is achieved. |
| 著作権等: | © 2012 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. |
| URI: | http://hdl.handle.net/2433/187988 |
| DOI(出版社版): | 10.1063/1.4733393 |
| PubMed ID: | 22803527 |
| 出現コレクション: | 学術雑誌掲載論文等 |
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