Mesoscopic simulation for the structural change of a surfactant solution using dissipative particle dynamics

Ki Young Kim; Ki-Taek Byun; Ho-Young Kwak

Korean Journal of Chemical Engineering, Vol.26, No.6, 1717-1722, November, 2009

DOI10.1007/s11814-009-0235-2 Export Citation

Mesoscopic simulation for the structural change of a surfactant solution using dissipative particle dynamics

Ki Young Kim, Ki-Taek Byun, and Ho-Young Kwak^†

Mechanical Engineering Department, Chung-Ang University, Seoul 156-756, Korea

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With a simple model for a surfactant consisting of a hydrophilic head group and hydrophobic tail groups connected by harmonic springs, the structural change of the association structures of the surfactant in an aqueous solution was studied by using the dissipative particle dynamics (DPD) simulation. The effect of the interaction parameter of DPD particles on the structural change of the association structures was also studied. Simulations show that the proper relative values of these interaction parameters could yield desirable changes for the association structure depending on the concentration of the surfactant. That is, a spherical structure forms at φ=0.15, structural change from a spherical to cylindrical one occurs at φ =0.26, and a hexagonal structure appears at φ =0.30, where φ is the volume fraction of surfactant SDS (sodium dodecyl sulfate), and they are in good agreement with observation.

Keywords:Association Structure;Dissipative Particle Dynamics (DPD) Simulation;Sodium Dodecyl Sulfonate (SDS);Structural Transition;Surfactant Solution

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[1] Ryjkina E, Kuhn H, Rehage H, Muller F, Peggau J, J. Angew. Chem. Int. Ed., 41, 983 (2002)

[2] Kaler EW, Murthy AK, Rodriguez BE, Zasadzinski JAN, Science, 245, 1371 (1989)

[3] Goetz R, Gompper G, Lipowsky R, Phys. Rev. Lett., 82, 221 (1999)

[4] Lindalh E, Edholm O, Biophys. J., 79, 426 (2000)

[5] Hoogerbrugge PJ, Koelman JMVA, Europhys. Lett., 19, 155 (1992)

[6] Koelman JMVA, Hoogerbrugge PJ, Europhys. Lett., 21, 363 (1993)

[7] Groot RD, Rabone KL, Biophys. J., 81, 725 (2001)

[8] Yamamoto S, Hyodo S, J. Chem. Phys., 118(17), 7937 (2003)

[9] Kong Y, Manke CW, Madden WG, Schlijper AG, Int. J. Thermodynamics, 15, 1093 (1994)

[10] Schlijper AG, Hoogerbrugge PJ, Manke CW, J. Rheol., 39(3), 567 (1995)

[11] Schlijper AG, Manke CW, Madden WG, Kong Y, Int. J. Mod. Phys. C, 8, 919 (1997)

[12] Boek ES, Coveney PV, Lekkerkerker HNW, van der Schoot P, Phys. Rev. E, 55, 3124 (1997)

[13] Novik KE, Covency PV, Int. J. Mod. Phys. C, 8, 909 (1997)

[14] Xijun F, Phan-Thien N, Yong NT, Xuhong W, Diao X, in Microfluidics and BioMEMS Applications, Tay EH ed. Kluwer Academic Publishers, Boston (2002)

[15] Espanol P, Warren PB, Europhys. Lett., 30, 191 (1995)

[16] R-Husson F, Luzzati V, J. Phys. Chem., 68, 3504 (1964)

[17] Kekicheff P, J. Colloid Interface Sci., 131, 112 (1989)

[18] Allen MP, Tildensley DJ, Computer simulation of liquids, Oxford, Clarendon (1987)

[19] Groot RD, Warren PB, J. Chem. Phys., 107(11), 4423 (1997)

[20] Ryjkina E, Kuhn H, Rehage H, Mueller F, Peggau J, Angew. Chem. Int. Ed., 41, 983 (2002)

[21] Kim HU, Lim KH, Bull. Korean Chem. Soc., 25, 382 (2004)

[22] Wang BQ, Shang YZ, Liu HL, Hu Y, Fluid Phase Equilib., 228, 109 (2005)

[23] Kekicheff P, Grabielle-Madelmont C, Olivon M, J. Colloid Interface Sci., 131, 112 (1989)