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

Maria Sammalkorpi, Mikko Karttunen, Mikko Haataja

Research output: Contribution to journalArticle

148 Scopus citations

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.

Original languageEnglish (US)
Pages (from-to)11722-11733
Number of pages12
JournalJournal of Physical Chemistry B
Volume111
Issue number40
DOIs
StatePublished - Oct 11 2007

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films
  • Materials Chemistry

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