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Molecular dynamics study of micellization thermodynamics in AOT/hexane system

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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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Authors and Affiliations

  1. Joint Institute of High Temperatures, Russian Academy of Sciences, ul. Izhorskaya 13, bldg. 2, Moscow, 125412, Russia

    S. A. Kislenko

  2. Institute of Problems of Chemical Physics, Russian Academy of Sciences, pr. Akademika Semenova 1, Chernogolovka, Moscow oblast, 142432, Russia

    S. A. Kislenko & V. F. Razumov

Authors
  1. S. A. Kislenko
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  2. V. F. Razumov
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Correspondence to S. A. Kislenko.

Additional information

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

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