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Monte Carlo simulations for a model of amphiphiles aggregation

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  • Girardi, M
  • Figueiredo, W

Abstract

In this work we employed Monte Carlo simulations to study a spin-like lattice model that resembles some properties observed in micellar systems. This simple model for molecular aggregation was studied in dimensions d=1,2 and 3. The interaction energy favors the formation of a well-defined optimal aggregate of size n, where n is the number of possible states of the amphiphiles. In this model, both the amphiphiles and the water molecules (we treated aqueous solutions) occupy only a single site in the lattice. The simulations and numerical calculations in one dimension agree with the exact ones obtained in previous works. The minimum and the maximum in the aggregate-size distribution curve and the critical micellar concentration, which are the fingerprints of micellar aggregation, are obtained. The two- and three-dimensional cases also exhibit these features. We calculated the exponent γ that measures the dependence of the difference in height between the maximum and the minimum in the aggregate-size distribution curve on temperature. We found γ≅1, for all values of n we considered, independently of d.

Suggested Citation

  • Girardi, M & Figueiredo, W, 2003. "Monte Carlo simulations for a model of amphiphiles aggregation," Physica A: Statistical Mechanics and its Applications, Elsevier, vol. 319(C), pages 421-431.
    • Handle: RePEc:eee:phsmap:v:319:y:2003:i:c:p:421-431
    DOI: 10.1016/S0378-4371(02)01390-0
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