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Journal of Chemical Physics / Volume 134 / Issue 20 / ARTICLES / Condensed Phase Dynamics, Structure, and Thermodynamics: Spectroscopy, Reactions, and Relaxation

J. Chem. Phys. 134, 204503 (2011); http://dx.doi.org/10.1063/1.3593404 (9 pages)

Simulations of a lattice model of two-headed linear amphiphiles: Influence of amphiphile asymmetry

Douglas R. Jackson1, Amir Mohareb2, Jennifer MacNeil2, M. Shajahan G. Razul2, D. Gerrard Marangoni3, and Peter H. Poole2

1Department of Chemistry, Dalhousie University, Halifax, Nova Scotia B3H 4J3, Canada
2Department of Physics, St. Francis Xavier University, Antigonish, Nova Scotia B2G 2W5, Canada
3Department of Chemistry, St. Francis Xavier University, Antigonish, Nova Scotia B2G 2W5, Canada

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(Received 6 October 2010; accepted 3 May 2011; published online 24 May 2011)

Using a 2D lattice model, we conduct Monte Carlo simulations of micellar aggregation of linear-chain amphiphiles having two solvophilic head groups. In the context of this simple model, we quantify how the amphiphile architecture influences the critical micelle concentration (CMC), with a particular focus on the role of the asymmetry of the amphiphile structure. Accordingly, we study all possible arrangements of the head groups along amphiphile chains of fixed length N = 12 and 16 molecular units. This set of idealized amphiphile architectures approximates many cases of symmetric and asymmetric gemini surfactants, double-headed surfactants, and boloform surfactants. Consistent with earlier results, we find that the number of spacer units s separating the heads has a significant influence on the CMC, with the CMC increasing with s for s < N/2. In comparison, the influence of the asymmetry of the chain architecture on the CMC is much weaker, as is also found experimentally.

© 2011 American Institute of Physics

Article Outline

  1. INTRODUCTION
  2. METHODS
    1. Model
    2. Simulation protocol
    3. Properties of the model
    4. Evaluating the CMC
  3. RESULTS
    1. Influence of the number of spacer units
    2. Influence of amphiphile symmetry
    3. Behavior of boloform amphiphiles
  4. CONCLUSIONS

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KEYWORDS and PACS

Keywords

aggregation, molecular configurations, Monte Carlo methods, surfactants

PACS

  • 33.15.Bh

    General molecular conformation and symmetry; stereochemistry

  • 02.70.Uu

    Applications of Monte Carlo methods

ARTICLE DATA

Digital Object Identifier
http://dx.doi.org/10.1063/1.3593404

PUBLICATION DATA

ISSN

0021-9606 (print)  
1089-7690 (online)

Publisher

$abstract.society.value is a Member of CrossRef American Institute of Physics

For access to fully linked references, you need to log in.
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