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Monte Carlo study of chain conformations in the swollen middle layer of onion‐skin polymeric micelles
Author(s) -
Jelínek Karel,
Limpouchová Zuzana,
Procházka Karel
Publication year - 2000
Publication title -
macromolecular theory and simulations
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.37
H-Index - 56
eISSN - 1521-3919
pISSN - 1022-1344
DOI - 10.1002/1521-3919(20001201)9:9<703::aid-mats703>3.0.co;2-g
Subject(s) - monte carlo method , micelle , chain (unit) , layer (electronics) , materials science , radius of gyration , polymer chemistry , polymer science , chemistry , polymer , nanotechnology , physics , composite material , mathematics , statistics , astronomy , aqueous solution
Conformations of chains in swollen middle layers of onion‐skin micelles were studied by Monte Carlo simulations on a tetrahedral lattice under conditions that mimic real systems of swollen onion‐skin micelles. Polymer blocks are modeled as tethered self‐avoiding chains, enclosed in a narrow spherical layer. Average density of segments, 〈 g S 〉 ca. 0.6, corresponds to swollen micellar systems. Only the excluded volume effect was taken into account since it plays the most important role in dense polymer systems. Individual chains are described by equivalent ellipsoids of gyration. Distributions of the ellipsoid half‐axes were calculated during simulations. Results based on a large series of simulations indicate that the middle layer‐forming blocks may be described as prolonged ellipsoids oriented preferentially perpendicular to the radial direction. Analysis of the data concerning the orientations of end‐to‐end vectors and distributions of segments within one chain indicates that individual chains are strongly interpenetrated and the multi‐chain system is fairly disordered.