Aggregation behavior of a lattice model for amphiphiles

Allan D. Mackie, Athanassios Z. Panagiotopoulos, Igal Szleifer

Research output: Contribution to journalArticlepeer-review

150 Scopus citations


We have studied aggregation of a lattice model for amphiphiles due to Larson using Monte Carlo simulations and single-chain mean-field theory. Near-spherical micellar aggregates form spontaneously in the simulations. In contrast to standard equilibrium theories, our simulations show a decrease in free monomer concentration above the critical micelle concentration. This phenomenon is probably due to nonideal mixing effects in solution. The structure of micelles of a given aggregation number predicted by the theory is in excellent agreement with simulation results. The single-chain mean-field theory also accurately predicts the critical micelle concentration. The mean-field prediction for the distribution of micelle size is sharper and is peaked at lower values than simulation results. We suggest ways to modify the theory to improve agreement with simulation.

Original languageEnglish (US)
Pages (from-to)5022-5028
Number of pages7
Issue number19
StatePublished - Sep 17 1997
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • General Materials Science
  • Condensed Matter Physics
  • Surfaces and Interfaces
  • Spectroscopy
  • Electrochemistry


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