Publication: Structural properties of ionic detergent aggregates: A large-scale molecular dynamics study of sodium dodecyl sulfate

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Title	Structural properties of ionic detergent aggregates: A large-scale molecular dynamics study of sodium dodecyl sulfate
Authors/Editors*	M. Sammalkorpi, M. Karttunen, M. Haataja
Where published*	J. Phys. Chem. B
How published*	Journal
Year*	2007
Volume	111
Number	-1
Pages	11722 -11733
Publisher
Keywords
Link	http://dx.doi/org/10.1021/jp072587a
Abstract	The properties of sodium dodecyl sulfate (SDS) aggregates were studied through extensive molecular dynamics simulations with explicit solvent. First, we provide a parametrization of the model within Gromacs. Then, we probe the kinetics of aggregation by starting from a random solution of SDS molecules and letting the system explore its kinetic pathway during the aggregation of multiple units. We observe a structural transition for the surfactant aggregates brought upon by a change in temperature. Specifically, at low temperatures, the surfactants form crystalline aggregates, whereas at elevated temperatures, they form micelles. We also investigate the dependence of aggregation kinetics on surfactant concentration and report on the molecular level structural changes involved in the transition.