Monte Carlo studies of the self-assembly of amphiphilic molecules

Theoretical studies can provide useful insight into the self-assembly and aggregation of amphiphilic molecules in good solvent. In this paper, we report on Monte Carlo simulations of such systems in which the molecules form approximately spherical micelles. We carry out a systematic study of the aggregate sizes and size distributions, as well as the onset of micelle formation as functions of surfactant molecular weight, composition and solvent quality. The simulations use a S-dimensional cubic lattice and a coarse grained model of the molecules. At each step of the simulation, we monitor various relaxation times in order to ensure that equilibrium is attained. The problem is computationally challenging because of the high molecular weight, chain-like structure of the molecules, the required minimum system size, and the very high energy barriers associated with inter-micelle movement of the chains.