Micelle assembly and solvation is an important topic of investigation due to micelles’ widespread applications in biological systems, drug delivery, cleaning detergents, and more. However, models of the mechanisms and driving forces of micelle formation are still being developed. A more complete understanding of the micellar aggregation process would allow for a more targeted and controlled approach to future micellar design processes. Molecular dynamics simulations of a variety of micelles is carried out, comparing solvation of micelles formed from different surfactants. Differences in solvation among different solvent force fields will also be compared, as work by Tieleman and Berendsen indicated that micelle surface areas are affected by water models. Comparison with experimental data is made, when available. This work promotes a fundamental understanding of the driving forces of micellar aggregation, which depend on accurate modeling of solvation.

Modelling solvation of micelles

251st National Meeting (2016)

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