Year: 2015
Type: article
Abstract: 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.
Source: The Journal of Chemical Physics
DOI: 10.1063/1.4926422
Authors: Subas Dhakal, Radhakrishna Sureshkumar
Institution: Syracuse University
Language: English
Subfield: Organic Chemistry
Field: Chemistry
Domain: Physical Sciences
Open Access status: bronze
Funder: National Science Foundation
Awards: Collaborative Research: Type II: Flow-induced fragmentation mechanisms in bacterial biofilms by hierarchical modeling of polymeric, interfacial and viscoelastic interactions, Collaborative Research: Towards a molecular-scale understanding of flow-induced gelation in rodlike micelle solutions, XSEDE: eXtreme Science and Engineering Discovery Environment
OpenAlex ID: W2114732201