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  • Title: A molecular dynamics study of free energy of micelle formation for sodium dodecyl sulfate in water and its size distribution.
    Author: Yoshii N, Iwahashi K, Okazaki S.
    Journal: J Chem Phys; 2006 May 14; 124(18):184901. PubMed ID: 16709133.
    Abstract:
    Free energy of micelle formation has been evaluated for spherical sodium dodecyl sulfate (SDS) in water by a thermodynamic integration method combined with a series of large-scale molecular dynamics calculations following the chemical species model. In particular, free energy change delta mu(n+1)0 with respect to the addition of one surfactant molecule to the spherical micelle of size n was obtained as a function of n. The free energy profile showed a minimum followed by a maximum, which corresponds to a peak in the size distribution. The calculated peak size n = 57 near its critical micelle concentration is in good agreement with the experimental averaged aggregation number n = 55-75 of the SDS micelle. The distribution showed a rather sharp peak, indicating that the size is almost a monodisperse one. The size is likely to be insensitive to the total concentration of the surfactant.
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