Molecular dynamics study of micellization thermodynamics in AOT/hexane system |
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Authors: | S A Kislenko V F Razumov |
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Institution: | 1.Joint Institute of High Temperatures,Russian Academy of Sciences,Moscow,Russia;2.Institute of Problems of Chemical Physics,Russian Academy of Sciences,Chernogolovka, Moscow oblast,Russia |
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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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