Abstract
The behavior of amphiphilic shells of micelles with kinetically frozen hydrophobic cores in aqueous solutions was studied by Monte Carlo (MC) simulations. The calculations emulate the behavior of water-soluble shell-forming chains containing a relatively low fraction of strongly hydrophobic units, which are arranged in either sequences or are distributed uniformly in shell-forming chains. The analysis of concentration profiles of individual species reveals strong segregation and important self-organization of hydrophobic units in the shell. In this paper, we present new MC data. Further, we compare MC and self-consistent field (SCF) results and analyze possible sources of differences. The study shows that the SCF approach is applicable for studied systems, but an unambiguous interpretation of SCF data requires additional information. MC simulations yield detailed and self-explanatory characterization of the shell structure, but they are very time-consuming. The angularly averaged results of both techniques compare reasonably well at the semiquantitative level, but SCF overestimates the pH effects in annealed polyelectrolyte systems. A combination of both methods increases the impact of the study.
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