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

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Abstract

Many aspects of the behavior of surfactants have not been well understood due to the coupling of many different mechanisms. Computer simulation is, therefore, attractive in the sense that it can explore the effect of different mechanisms separately. In this paper, the shapes, structures and sizes of sodium dodecylbenzenesulfonate (SDBS) micelles under different concentrations in an oil/water mixture were studied via molecular dynamics (MD) simulations using a simplified atomistic model which basically maintains the hydrophile and lipophile properties of the surfactant molecules. Above the critical micellar concentration (cmc), surfactant molecules aggregate spontaneously to form a wide variety of assemblies, from spherical to rodlike, wormlike and bilayer micelles. Changes in their ratios of the principle moments of inertia (g1/g3, g2/g3) indicated the transition of micelle shapes at different concentrations. The aggregation number of micelle is found to have a power-law dependence on surfactant concentration.

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Authors and Affiliations

  1. Multiphase Reaction Laboratory, Institute of Process Engineering, Chinese Academy of Sciences, 100080, Beijing, China

    Jian Gao, Wei Ge & Jinghai Li

  2. Graduate School of The Chinese Academy of Sciences, 100085, Beijing, China

    Jian Gao

Authors
  1. Jian Gao
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  2. Wei Ge
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  3. Jinghai Li
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Correspondence to Wei Ge.

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Gao, J., Ge, W. & Li, J. Effect of concentration on surfactant micelle shapes —A molecular dynamics study. Sc. China Ser. B-Chem. 48, 470–475 (2005). https://doi.org/10.1360/042004-71

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  • DOI: https://doi.org/10.1360/042004-71

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