WEKO3
アイテム
Molecular dynamics study of solubilization of immiscible solutes by a micelle: Free energy of transfer of alkanes from water to the micelle core by thermodynamic integration method
http://hdl.handle.net/2237/20837
http://hdl.handle.net/2237/2083770cdaee6-cb42-4f28-8a18-ec5f3d58430e
| 名前 / ファイル | ライセンス | アクション |
|---|---|---|
1_3469772.pdf (569.0 kB)
|
|
| Item type | 学術雑誌論文 / Journal Article(1) | |||||
|---|---|---|---|---|---|---|
| 公開日 | 2014-11-19 | |||||
| タイトル | ||||||
| タイトル | Molecular dynamics study of solubilization of immiscible solutes by a micelle: Free energy of transfer of alkanes from water to the micelle core by thermodynamic integration method | |||||
| 言語 | en | |||||
| 著者 |
Fujimoto, K.
× Fujimoto, K.× Yoshii, N.× Okazaki, S. |
|||||
| アクセス権 | ||||||
| アクセス権 | open access | |||||
| アクセス権URI | http://purl.org/coar/access_right/c_abf2 | |||||
| 権利 | ||||||
| 言語 | en | |||||
| 権利情報 | © 2010 American Institute of Physics | |||||
| キーワード | ||||||
| 主題Scheme | Other | |||||
| 主題 | Micelles | |||||
| キーワード | ||||||
| 主題Scheme | Other | |||||
| 主題 | Free energy | |||||
| キーワード | ||||||
| 主題Scheme | Other | |||||
| 主題 | Micellar solutions | |||||
| キーワード | ||||||
| 主題Scheme | Other | |||||
| 主題 | Molecular dynamics | |||||
| キーワード | ||||||
| 主題Scheme | Other | |||||
| 主題 | Methane | |||||
| 抄録 | ||||||
| 内容記述タイプ | Abstract | |||||
| 内容記述 | Free energy of transfer, ΔGw→m, from water phase to a sodium dodecyl sulfate (SDS) micelle core has been calculated for a series of hydrophobicsolutes originally immiscible with water by thermodynamic integration method combined with molecular dynamics calculations. The calculated free energy of transfer is in good correspondence to the experiment as well as the theoretical free energy of transfer. The calculated ΔGw→m’s are all negative, implying that the alkane molecules are more stable in the micelle than in the water phase. It decreases almost linearly as a function of the number of carbon atoms of the alkanes longer than methane with a decrement of 3.3 kJ mol−1 per one methylene group. The calculated free energy of transfer indicates that, for example, at the micelle concentration of 50 CMC (critical micelle concentration), about only 1 of 6 micelles or 1 of 32 000 micelles does not contain a solutemethane or n-octane molecule, respectively. | |||||
| 言語 | en | |||||
| 出版者 | ||||||
| 出版者 | AIP Publishing | |||||
| 言語 | en | |||||
| 言語 | ||||||
| 言語 | eng | |||||
| 資源タイプ | ||||||
| 資源タイプresource | http://purl.org/coar/resource_type/c_6501 | |||||
| タイプ | journal article | |||||
| 出版タイプ | ||||||
| 出版タイプ | VoR | |||||
| 出版タイプResource | http://purl.org/coar/version/c_970fb48d4fbd8a85 | |||||
| DOI | ||||||
| 関連タイプ | isVersionOf | |||||
| 識別子タイプ | DOI | |||||
| 関連識別子 | https://doi.org/10.1063/1.3469772 | |||||
| ISSN | ||||||
| 収録物識別子タイプ | PISSN | |||||
| 収録物識別子 | 0021-9606 | |||||
| 書誌情報 |
en : The Journal of Chemical Physics 巻 133, p. 074511-074511, 発行日 2010-08 |
|||||
| 著者版フラグ | ||||||
| 値 | publisher | |||||
| URI | ||||||
| 識別子 | http://dx.doi.org/10.1063/1.3469772 | |||||
| 識別子タイプ | DOI | |||||
| URI | ||||||
| 識別子 | http://hdl.handle.net/2237/20837 | |||||
| 識別子タイプ | HDL | |||||
