Effect of concentration on surfactant micelle shapes - A molecular dynamics study

Science in China, Series B: Chemistry

Volumn 48, Issue 5, 2005, Pages 470-475

  Gao, Jian ^a,b   Ge, Wei ^a   Li, Jinghai ^a  

^a INSTITUTE OF PROCESS ENGINEERING   (China)

^b UNIVERSITY OF CHINESE ACADEMY OF SCIENCES   (China)

Author keywords

MD simulation; Micelle shape; Sodium dodecylbenzenesulfonate; Surfactant

Indexed keywords

COMPUTER SIMULATION; GRAIN SIZE AND SHAPE; MICELLES; MOLECULAR DYNAMICS; SODIUM COMPOUNDS; STRUCTURE (COMPOSITION); SURFACE ACTIVE AGENTS;

MOLECULAR DYNAMICS (MD) SIMULATIONS; OIL/WATER MIXTURE; SIMPLIFIED ATOMISTIC MODEL; SODIUM DODECYLBENZENESULFONATE (SDBS) MICELLES; SURFACTANT CONCENTRATION;

CRITICAL MICELLE CONCENTRATION;

EID: 27944504383     PISSN: 10069291     EISSN: None     Source Type: Journal    
DOI: 10.1360/042004-71     Document Type: Article

References (30)

1. Hartley, G. S., Aqueous solutions of paraffin chain salts, Paris: Hermann, 1936.
2. Debye, P., Anacker, E. W., Micelle shape from dissymmetry measurements, J. Phys. Colloid Chem., 1951, 55(5): 644-655.
3. Bruce, C. D., Berkowitz, M. L., Perera, L. et al., Molecular dynamics simulation of sodium dodecyl sulfate micelle in water: micellar structural characteristics and counterion distribution, J. Phys. Chem. B, 2002, 106(15): 3788-3793.
4. Maillet, J. B., Lachet, V., Coveney, P. V., Large scale molecular dynamics simulation of self-assembly processes in short and long chain cationic surfactants, Phys. Chem. Chem. Phys., 1999, 1(23): 5277-5290.
5. Shinto, H., Tsuji, S., Miyahara, M. et al., Molecular dynamics simulations of surfactant aggregation on hydrophilic walls in micellar solutions, Langmuir, 1999, 15(2): 578-586.
6. Fodi, B., Hentschke, R., Simulated phase behavior of model surfactant solutions, Langmuir, 2000, 16(4): 1626-1633.
7. Marrink, S. J., Tieleman, D. P., Mark, A. E., Molecular dynamics simulation of the kinetics of spontaneous micelle formation, J. Phys. Chem. B, 2000, 104(51): 12165-12173.
8. Maiti, P. K., Lansac, Y., Glaser, M. A., Clark, N. A., Self-assembly in surfactant oligomers: a coarse-grained description through molecular dynamics simulations, Langmuir, 2002, 18(5): 1908-1918.
9. Palmer, J. B., Liu, J., Simulations of micelle self-assembly in surfactant solutions, Langmuir, 1996, 12(3): 746-753.
10. Palmer, J. B., Liu, J., Effects of solute-surfactant interactions on micelle formation in surfactant solutions, Langmuir, 1996, 12(25): 6015-6021.
11. Goetz, R., Lipowsky, R., Computer simulations of bilayer membranes: self-assembly and interfacial tension, J. Chem. Phys., 1998, 108(17): 7397-7409.
12. Gao, J., Ge, W., Hu, G. et al., From homogeneous dispersion to micelless-A molecular dynamics simulation on the compromise of the hydrophilic and hydrophobic effects of sodium dodecyl sulfate in aqueous solution, Langmuir, 2005, 21(11): 5223-5229.
13. Li, J., Kwauk, M., Exploring complex systems in chemical engineering-the multi-scale methodology, Chemical Engineering Science, 2003, 58(3-6): 521-535.
14. Smit, B., Hilbers, P. A. J., Esselink, K. et al., Computer simulations of a water/oil interface in the presence of micelles. Nature, 1990, 348(6302): 624-625.
15. Schweighofer, K. J., Essmann, U., Berkowitz, M., Simulation of sodium dodecyl sulfate at the water-vapor and water-carbon tetrachloride interfaces at low surface coverage, J. Phys. Chem. B, 1997, 101(19): 3793-3799.
16. Brown, D., Clarke, J. H. R., Molecular dynamics study of chain configurations in n-alkane-like liquids, J. Chem. Phys., 1994, 100(2): 1684-1692.
17. Allen, M. P., Tildesley, D. J., Computer Simulation of Liquids, Oxford: Clarendon Press, 1990.
18. Ryckaert, J. P., Ciccotti, G., Berendsen, H. J. C., Numerical integration of the Cartesian equations of motion of a system with constrains: molecular dynamics of n-alkanes, J. Comput. Phys., 1977, 23(3): 327-341.
19. Rapaport, D. C., The Art of Molecular Dynamics Simulation, Cambridge: Cambridge University Press, 1995.
20. Mishic, J. R., Nash, R. J., Fisch, M. R., Liquid crystal phase transition in large grown micelles, Langmuir, 1993, 9(4): 916-919.
21. Bocker, J., Brickmann, J., Bopp, P., Molecular dynamics simulation study of an n-decyltrimethylammonium chloride micelle in water, J. Phys. Chem., 1994, 98(2): 712-717.
22. Karaborni, S., O'Connel, J. P., Molecular dynamic simulations of model micelles, 3. Effects of various intermolecular potentials, Langmuir, 1990, 6(5): 905-911.
23. Wijmans, C., Linse, P., Modeling of nonionic micelles, Langmuir, 1995, 11(10): 3748-3756.
24. Wymore, T., Gao, X. F., Wong, T. C., Molecular dynamics simulation of the structure and dynamics of a dodecylphosphocholine micelle in aqueous solution, J. Mol. Struct., 1999, 485: 195-210.
25. Israelachvilli, J. N., Mitchell, D. J., Ninham, B. W., Theory of self-assembly of hydrocarbon amphiphiles into micelles and bilayers, J. Chem. Soc. Faraday Trans. 2, 1976, 72(2): 1525-1568.
26. Mukerjee, P., Size distribution of small and large micelles, Multiple equilibrium analysis, J. Phys. Chem., 1972, 76(4): 565-570.
27. Missel, P. J., Mazer, N. A., Benedek, G. B. et al., Thermodynamic analysis of the growth of sodium dodecyl sulfate micelles, J. Phys. Chem., 1980, 84(9): 1044-1057.
28. Gates M E, Candau S J. Statics and dynamics of worm-like surfactant micelles. J. Physics: Condensed Matter, 1990, 2(33): 6869-6892.
29. Schurtenberger, P., Cavaco, C., Polymer-like lecithin reverse micelles, 1. A light scattering study, Langmuir, 1994, 10(1): 100-108.
30. Schurtenberger, P., Cavaco, C., Tiberg, F. et al., Enormous concentration-induced growth of polymer-like micelles, Langmuir, 1996, 12(12): 2894-2899.