Prediction of self-assemblies of sodium dodecyl sulfate and fragrance additives using coarse-grained force fields
CW Yang and Z Shen and L Wu and HQ Tang and LF Zhao and FL Cao and H Sun, JOURNAL OF MOLECULAR MODELING, 23, 211 (2017).
Coarse-grained force field (CGFF) methods were applied to study the self-assembly of sodium dodecyl sulfate with fragrance additives. The CGFF parameters were parameterized and validated using experimental and all-atom simulation data. Direct molecular dynamics simulations were carried out to characterize the initial aggregation, partitioning of fragrances, and chemical potentials of the surfactant and fragrance molecules in aggregates of different sizes. The equilibrium critical micelle concentrations (CMCs) and micelle size distributions, which could not be obtained by direct simulation, were predicted using the calculated chemical potentials in combination with a thermodynamic model. The predicted partitioning of fragrances, CMCs, micelle sizes, and micelle structures agree well with previously reported experimental data.
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