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.
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.
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胶束溶解不混溶溶质的分子动力学研究：通过热力学积分方法将烷烃从水中转移到胶束核心的自由能。
DOI：
10.1063/1.3469772
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发表时间：
2010
期刊：
影响因子：
--
通讯作者：
S. Okazaki
中科院分区：
文献类型：
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作者：
K. Fujimoto;N. Yoshii;S. Okazaki
用热力学积分法和分子动力学计算相结合的方法，计算了一系列疏水溶质从水相到十二烷基硫酸钠（SDS）胶束核的转移自由能Δ G（w->m）.计算的转移自由能与实验和理论转移自由能符合得很好。计算的Δ G（w->m）均为负值，这意味着烷烃分子在胶束中比在水相中更稳定。它几乎是线性下降的比甲烷长的烷烃的碳原子数的函数与3.3 kJ mol（-1）每一个亚甲基减少。计算的转移自由能表明，例如，在胶束浓度为50 CMC（临界胶束浓度），约只有1/6胶束或1/32 000胶束不包含溶质甲烷或正辛烷分子，分别。
Free energy of transfer, DeltaG(w-->m), from water phase to a sodium dodecyl sulfate (SDS) micelle core has been calculated for a series of hydrophobic solutes 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 DeltaG(w-->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 solute methane or n-octane molecule, respectively.
DOI：
--
发表时间：
2006
期刊：
J. Chem. Phys. 124(in press)
影响因子：
--
作者：
N.Matubayasi;Kuo-Kan Liang;M.Nakahara
通讯作者：
M.Nakahara