Acta Phys. -Chim. Sin. ›› 2010, Vol. 26 ›› Issue (03): 727-734.doi: 10.3866/PKU.WHXB20100309

• QUANTUM CHEMISTRY AND COMPUTATION CHEMISTRY • Previous Articles     Next Articles

Molecular Dynamics Simulations and Free Energy Perturbation Calculations of Alkyl Aryl Sulfonate

DING Wei, LIU Guo-Yu, YU Tao, QU Guang-Miao, CHENG Jie-Cheng, WU Jun-Zheng   

  1. College of Chemistry and Chemical Engineening, Daqing Petroleum Institute, Daqing 163318, Heilongjiang Province, P. R. China; Development Department of Science and Technology, Daqing Oil field Corp. Ltd., Daqing 163453, Heilongjiang Province, P. R. China
  • Received:2009-09-28 Revised:2009-12-30 Published:2010-03-03
  • Contact: DING Wei E-mail:dingwei40@126.com

Abstract:

To investigate the influence of surfactant molecular structure on micellization in solution, we used molecular dynamics to simulate the molecular structure and interaction of three alkyl aryl sulfonates in vacuum and in solution. The solvation free energy was calculated from the free energy perturbation (FEP) method and the obtained result was consistent with that obtained using the surface tension method. Research has shown that the micellization of alkyl aryl sulfonates in an aqueous solution is a spontaneous process as the aromatic ring shifts from the edge to the center of long carbonic chains, which results in a decrease in the ability of micelles to form and a decrease in their stability. Changes in the “iceberg structure”around the hydrophobic groups and the water molecules may affect the stability of the micelles and we studied the “iceberg structure”by considering the lifetime of the hydrogen bonds. Additionally, we find that the number of hydrogen bonds between the hydrophilic groups of the alkyl aryl sulfonates and the water molecules can affect the decomposition and stability of the micelles.

Key words: Molecular dynamics simulation, Alkyl aryl sulfonates, Micelle, Solvation free energy

MSC2000: 

  • O641