自由能微扰法研究系列烷基芳基磺酸盐的胶束化焓-熵补偿现象

doi:10.3866/PKU.WHXB20110122

Abstract

Abstract:

We used the free energy perturbation (FEP) method to calculate the solvation free energy according to the mass action model. We did this to investigate the enthalpy-entropy compensation effect of surfactant molecular structures on micellization in solution. The thermodynamic properties of micellization in an aqueous solution for several alkyl aryl sulfonates are discussed. Results show that the solvation free energy calculated from the free energy perturbation is consistent with that from the surface tension method and can be used to discriminate between the capacities of micellization for alkyl aryl sulfonates. The micellization of alkyl aryl sulfonate in an aqueous solution is a spontaneous process and the micellization is enthalpy-entropy compensated. The compensation temperature was found to be (302± 2) K. As the aromatic ring shifts from the edge to the middle of the long carbon chain, the formation ability of the micelle and micelle stability decrease. However, with an increase in the number of carbon atoms on the short or long alkyl chains on the aromatic rings the formation ability and the stability of the micelles increase.

Key words: Alkyl aryl sulfonate, Micelle, Free energy perturbation, Solvation free energy, Enthalpy-entropy compensation

LIU Guo-Yu, GU Da-Ming, LIU Hai-Yan, DING Wei, LI Zhong, CHENG Jie-Cheng. Free Energy Perturbation of Enthalpy-Entropy Compensation for the Micellization of Alkyl Aryl Sulfonates[J]. Acta Phys. -Chim. Sin. 2011, 27(01), 11-16. doi: 10.3866/PKU.WHXB20110122

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Free Energy Perturbation of Enthalpy-Entropy Compensation for the Micellization of Alkyl Aryl Sulfonates

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