物理化学学报2011，Vol.27Issue(1)：11-16,6.
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
Free Energy Perturbation of Enthalpy-Entropy Compensation for the Micellization of Alkyl Aryl Sulfonates
摘要
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.关键词
烷基芳基磺酸盐/胶束化/自由能微扰/溶剂化自由能/焓-熵补偿分类
化学引用本文复制引用
刘国宇,顾大明,刘海燕,丁伟,李钟,程杰成..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[J].物理化学学报,2011,27(1):11-16,6.基金项目
国家重点基础研究发展规划项目(973)(2005CB221300)和黑龙江省研究牛创新科研项目(YJSCX2008-044HLJ)资助 （973）
