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Computer Study of Stimuli‐Responsive Polyelectrolyte Micelles in Aqueous Media. Comparison of Monte Carlo and Self‐Consistent Field Approaches
Author(s) -
Jelínek Karel,
Uhlík Filip,
Limpouchová Zuzana,
Procházka Karel
Publication year - 2008
Publication title -
macromolecular symposia
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.257
H-Index - 76
eISSN - 1521-3900
pISSN - 1022-1360
DOI - 10.1002/masy.200851008
Subject(s) - polyelectrolyte , monte carlo method , micelle , aqueous solution , self assembly , chemical physics , chemistry , materials science , shell (structure) , chemical engineering , nanotechnology , polymer , organic chemistry , statistics , mathematics , engineering , composite material
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.