Molecular Bottle Brushes in a Solution of Semiflexible Polyelectrolytes and Block Copolymers with an Oppositely Charged Block:A Molecular Dynamics Simulation

摘要

Using a coarse-grained model,we performed molecular dynamics simulations of the electrostatically driven self-assembly of strongly charged polyelectrolytes and diblock copolymers composed of oppositely charged and neutral blocks.Stoichiometric micelle-like complexes formed in a dilute solution represent cylindrical brushes whose conformation is determined by the linear charge density on the poly electrolyte and by temperature.The core-shell morphology of the cylindrical brushes is proven.The core of these anisotropic micelles consists of an insoluble complex coacervate formed by the ionic chains and a shell made up of the neutral solvophilic blocks.As the concentration of macromolecules increases,the orientational ordering of ionic micelles takes place.The complexation can induce effective steric stiffening of the polyelectrolyte chains.