Computer Study of Stimuli‐Responsive Polyelectrolyte Micelles in Aqueous Media. Comparison of Monte Carlo and Self‐Consistent Field Approaches

Abstract

The behavior of polyelectrolyte micelles with kinetically frozen hydrophobic cores in aqueous solutions was studied by Monte Carlo (MC) simulations and self‐consistent field (SCF) calculations. Some results have already been published. The structure of water‐soluble shells formed by weak polyelectrolytes, both pure and containing a low fraction of strongly hydrophobic units arranged either in a short sequence or distributed uniformly in the shell‐forming chains was studied in detail. In the case of sequenced system, the analysis of concentration profiles of individual species reveals strong segregation and important self‐organization of hydrophobic units in the shell. A comparison and critical analysis of results of MC and SCF methods is presented.