A comparison of self-assembly in lattice and off-lattice model amphiphile solutions

Lattice Monte Carlo and off-lattice molecular dynamics simulations of h1t4 and h4t1 ~head/tail! amphiphile solutions have been performed as a function of surfactant concentration and temperature. The lattice and off-lattice systems exhibit quite different self-assembly behavior at equivalent thermodynamic conditions. We found that in the weakly aggregating regime ~no preferred-size micelles!, all models yield similar micelle size distributions at the same average aggregation number, albeit at different thermodynamic conditions ~temperatures!. In the strongly aggregating regime, this mapping between models ~through temperature adjustment! fails, and the models exhibit qualitatively different micellization behavior. © 2002 American Institute of Physics. @DOI: 10.1063/1.1461355#