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  1. B200 工学部/工学研究科
  2. B200a 雑誌掲載論文
  3. 学術雑誌

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
70cdaee6-cb42-4f28-8a18-ec5f3d58430e
名前 / ファイル ライセンス アクション
1_3469772.pdf 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
著者 Fujimoto, K.

× Fujimoto, K.

WEKO 54644

Fujimoto, K.

Search repository
Yoshii, N.

× Yoshii, N.

WEKO 54645

Yoshii, N.

Search repository
Okazaki, S.

× Okazaki, S.

WEKO 54646

Okazaki, S.

Search repository
権利
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 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.
内容記述タイプ Abstract
出版者
出版者 AIP Publishing
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
ISSN
収録物識別子タイプ ISSN
収録物識別子 0021-9606
書誌情報 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
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