Citation: 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 Physico-Chimica Sinica, ;2011, 27(01): 11-16. doi: 10.3866/PKU.WHXB20110122 shu

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

1.
1. Department of Chemistry, School of Sciences, Harbin Institute of Technology, Harbin 150001, P. R. China;
2. Chemistry and Chemical Engineering College, Daqing Petroleum Institute, Daqing 163318, Heilongjiang Province, P. R. China;
3. Development Department of Science and Technology, Daqing Oil Field Corp. Ltd., Daqing 163453, Heilongjiang Province, P. R. China

Received Date: 13 October 2010
Available Online: 6 December 2010
Fund Project: 国家重点基础研究发展规划项目(973) (2005CB221300) (973) (2005CB221300)黑龙江省研究生创新科研项目(YJSCX2008-044HLJ)资助 (YJSCX2008-044HLJ)

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.
- Alkyl aryl sulfonate,
- Micelle,
- Free energy perturbation,
- Solvation free energy,
- Enthalpy-entropy compensation
1. [1]
  
  1 Han, D.; Shen, P. P.; The principle and application of surfactants n enhanced oil recovery. Beijing: Petroleum Industry Press, 2001: 24-27
2. [2]
  [韩东, 沈平平. 表面活性剂驱油原理及应用. 北京: 油工业出版社, 2001: 24-27]
3. [3]
  2 Jiang, X. M.; Zhang, L.; An, J. Y.; Zhao, S.; Yu, J. Y. Acta hys. -Chim. Sin., 2005, 21: 1426
4. [4]
  [姜小明, 张路, 安静仪, 赵濉, 俞稼镛. 物理化学学报, 2005, 21: 1426]
5. [5]
  3 Zhao, Y. Synthesis and interfacial properties of pure alkylbenzene ulfonates
6. [6]
  [D]. Dalian: Dalian University of Technology, 2006
7. [7]
  [赵宇. 系列烷基磺酸盐纯化合物的合成及界面性能的研究
8. [8]
  [D]. 大连: 大连理工大学, 2006]
9. [9]
  4 Zhao, G. X.; Zhu, B. Y. Principles of surfactant action. Beijing: hina Light Industry Press, 2003: 30-41
10. [10]
  [赵国玺, 朱瑶. 表面活性剂作用原理. 北京: 中国轻工业出版社, 2003: 30-41]
11. [11]
  5 Bedo, Z.; Berecz, E.; Lakatos, I. Colloid Polym. Sci., 1992, 270: 799
12. [12]
  6 Das, C.; Das, B. J. Molecular Liquids, 2008, 137: 152
13. [13]
  7 Das, D.; Ismail, K. J. Colloid Interface Sci., 2008, 327: 198
14. [14]
  8 Mehta, S. K.; Bhawna; Kaur, K.; Bhasin, K. K. Colloid. Surf. A: Physicochem. Eng. Asp., 2008, 317: 32
15. [15]
  9 Ding, H. Q.; Cai,W. S.; Shao, X. G. Computers and Applied hemistry, 2006, 7: 584
16. [16]
  [丁厚强, 蔡文生, 邵学广. 计算机与应用化学, 2006, 7: 584]
17. [17]
  10 Ding,W.; Liu, G. Y.; Yu, T.; Qu, G. M.; Chen, J. C.;Wu, J. Z. Acta Phys. -Chim. Sin., 2010, 26: 727
18. [18]
  [丁伟, 刘国宇, 于涛, 曲广淼, 程杰成, 吴军政. 物理化学学报, 2010, 26: 727]
19. [19]
  11 Yu, T.; Li, Z.; Ding,W.; Luo, S. Q.; Luan, H. X.; Tong,W.; Qu, G. .; Li, A. J.; Cheng, J. C. Acta Phys. -Chim. Sin., 2010, 26: 638
20. [20]
  [于涛, 李钟, 丁伟, 罗石琼, 栾和鑫, 童维, 曲广淼, 李安军, 程杰成. 物理化学学报, 2010, 26: 638]
21. [21]
  12 Yu, T.; Li, Z.; Ding,W.; Luo, S.Q.; Luan, H. X.; Tong,W.; Qu, G. .; Cheng, J. C. Acta Phys. -Chim. Sin., 2010, 26: 317
22. [22]
  [于涛, 李钟, 丁伟, 罗石琼, 栾和鑫, 童维, 曲广淼, 程杰成. 物理化学学报, 2010, 26: 317]
23. [23]
  13 Schuettelkopf, A.W. Acta Cryst. D, 2004, 60: 1355
24. [24]
  14 Berk, H. Free energy calculations. 2nd ed. Espoo: Gromacs orkshop, 2007: 27-48
25. [25]
  15 Berendsen, H. J. C.; Postma, J. P. M.; Van,W. F. Intermolecular orces. Reidel: Dordrecht, 1981: 331-334
26. [26]
  16 Van,W. F.; Billeter, S. R.; Eising, A. A.; Hu, P. H.; Mark, A. E.; cott,W. R. P. The GROMOS96 manual and user guide. witzerland: Hochschulverlag AG and ETH, 1996: 45-50
27. [27]
  17 Hoover,W. G. Phys. Rev. A, 1985, 31: 1695
28. [28]
  18 Darden, T.; York, D.; Pedersen, L. J. Chem. Phys, 1993, 98: 10089
29. [29]
  19 Inoue, T. J. Colloid Interface Sci., 2009, 337: 240
30. [30]
  20 Tanford, C. The hydrophobic effect: formation of micelles and iological membranes. 2nd ed. Malabar: Krieger Publishing ompany, 1991: 2-3
31. [31]
  21 Lee, D. J. Colloid Polym. Sci., 1995, 273: 539
32. [32]
  22 Chen, L. J.; Lin, S. Y.; Huang, C. C. J. Phys.Chem, 1998, 102: 4350
33. [33]
  23 Xie, X. Y.;Wu, C. Y. Chinese Journal of Chromatography, 1997, 15: 461
34. [34]
  [谢修银, 吴采樱. 色谱, 1997, 15: 461]
35. [35]
  24 Lai, G. H.; Zhou, R. X.; Han, X. X. Chemistry Online, 2005, 12: 928
36. [36]
  [赖国华, 周仁贤, 韩晓祥. 化学通报网络版, 2005, 12: 928]
37. [37]
  25 Ranatunga, R.; Vitha, M. F.; Carr, P.W. J. Chromatog. A, 2002, 946: 47
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