Topology, length scales, and energetics of surfactant micelles

S Dhakal and R Sureshkumar, JOURNAL OF CHEMICAL PHYSICS, 143, 024905 (2015).

DOI: 10.1063/1.4926422

We study the morphology, energetics, and kinetics of a self-associating model cationic surfactant in water using large-scale coarse-grained molecular dynamics simulations over time scales that allow for probing micelle recombination dynamics. We develop an algorithm to track micelle contours and quantify various microstructural features such as contour length distribution, persistence length, and mesh size. We predict reliably the end-cap energy and recombination time of micelles, directly from molecular simulations for the first time. We further consider the variation of solution viscosity as a function of salt concentration and show that branched and multiconnected structures govern the experimentally observed anomalous dependence of zero-shear viscosity on salt concentration. Overall, simulation predictions are in good agreement with experiments. (C) 2015 AIP Publishing LLC.

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