Abstract
The thermodynamics of reverse micelle formation from an ionic surfactant, sodium bis(2-ethylhexyl) sulfosuccinate (Aerosol OT, AOT), in hexane is studied by molecular dynamics simulation. A change in the Gibbs free energy upon the addition of one AOT molecule to a reverse micelle is calculated as depending on aggregation number N by the thermodynamic integration method. This dependence has a minimum at N ≈ 20 and maximum at N ≈ 35 and predetermines the monotonically decreasing character of the standard chemical potential of AOT in a micelle with the increase of the aggregation number. The simulation results predict the formation of reverse AOT micelles with an average aggregation number of ≈30, which is in good agreement with experimental data.
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Original Russian Text © S.A. Kislenko, V.F. Razumov, 2017, published in Kolloidnyi Zhurnal, 2017, Vol. 79, No. 1, pp. 60–64.
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Kislenko, S.A., Razumov, V.F. Molecular dynamics study of micellization thermodynamics in AOT/hexane system. Colloid J 79, 76–80 (2017). https://doi.org/10.1134/S1061933X17010094
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DOI: https://doi.org/10.1134/S1061933X17010094