A Monte Carlo Study of Flexible Polymer Chain Conformations in Restricted Volumes. I. A Model for Insoluble Blocks Conformations in Swollen Cores of Multimolecular Spherical Block Copolymer Micelles

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Title:A Monte Carlo Study of Flexible Polymer Chain Conformations in Restricted Volumes. I. A Model for Insoluble Blocks Conformations in Swollen Cores of Multimolecular Spherical Block Copolymer Micelles
Creators:
Limpouchová, Zuzana
Procházka, Karel
Journal or Publication Title:
Collection of Czechoslovak Chemical Communications, 58, 10, pp. 2290-2304

Abstract

Monte Carlo simulations of chain conformations in a restricted spherical volume at relatively high densities of segments were performed for various numbers of chains, <i>N</i>, and chain lengths (number of segments), <i>L</i>, on a tetrahedral lattice. All chains are randomly end-tethered to the surface of the sphere. A relatively uniform surface density of the tethered ends is guaranteed in our simulations. A simultaneous self-avoiding walk of all chains creates starting conformations for a subsequent equilibration. A modified algorithm similar to that of Siepmann and Frenkel is used for the equilibration of the chain conformations. In this paper, only a geometrical excluded volume effect of segments is considered. Various structural and conformational characteristics, e.g. segment densities g<sub>S</sub>(<i>r</i>), free end densities g<sub>F</sub>(<i>r</i>) as functions of the position in the sphere (a distance from the center), distributions of the tethered-to-free end distances, ρ<sub>TF</sub>(<i>r</i><sub>TF</sub>), etc. are calculated and their physical meaning is discussed. The model is suitable for studies of chain conformations is swollen cores of multimolecular block copolymer micelles and for interpretation of non-radiative excitation energy migration in polymeric micellar systems.

Title:A Monte Carlo Study of Flexible Polymer Chain Conformations in Restricted Volumes. I. A Model for Insoluble Blocks Conformations in Swollen Cores of Multimolecular Spherical Block Copolymer Micelles
Creators:
Limpouchová, Zuzana
Procházka, Karel
Divisions:Life and Chemical Sciences > Institute of Organic Chemistry and Biochemistry > Collection of Czechoslovak Chemical Communications
Journal or Publication Title:Collection of Czechoslovak Chemical Communications
Volume:58
Number:10
Page Range:pp. 2290-2304
ISSN:0010-0765
E-ISSN:1212-6950
Publisher:Institute of Organic Chemistry and Biochemistry
Related URLs:
URLURL Type
http://dx.doi.org/10.1135/cccc19932290UNSPECIFIED
ID Code:348
Item Type:Article
Deposited On:06 Feb 2009 17:00
Last Modified:06 Feb 2009 16:00

Citation

Limpouchová, Zuzana; Procházka, Karel (1993) A Monte Carlo Study of Flexible Polymer Chain Conformations in Restricted Volumes. I. A Model for Insoluble Blocks Conformations in Swollen Cores of Multimolecular Spherical Block Copolymer Micelles. Collection of Czechoslovak Chemical Communications, 58 (10). pp. 2290-2304. ISSN 0010-0765

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