Conformations of Insoluble Blocks in Swollen Micellar Cores of Multimolecular Block Copolymer Micelles Studied by Monte Carlo Simulation Technique

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Title:Conformations of Insoluble Blocks in Swollen Micellar Cores of Multimolecular Block Copolymer Micelles Studied by Monte Carlo Simulation Technique
Creators:
Procházka, Karel
Limpouchová, Zuzana
Journal or Publication Title:
Collection of Czechoslovak Chemical Communications, 59, 4, pp. 782-802

Abstract

<p>Monte Carlo simulations of chain conformations in restricted spherical volumes with an increasing radius were performed on a tetrahedral lattice (ca 2 700 to 9 200 lattice sites) at relatively high densities of the occupied lattice sites. A simultaneous self-avoiding walk together with the equilibration algorithm similar to that of Siepmann and Frenkel were used to create the equilibrated multi-chain conformations. (a) A series of simulations was carried out for a constant average segment density, &lt;g<sub>S</sub>&gt; = 0.52, together with the three values of the radius of the sphere, <i>R</i> = 10 <i>l</i>, 12.5 <i>l</i> and 15 <i>l</i> (<i>l</i> is the lattice distance), and various numbers of chains, <i>N</i> ∈ &lt;15, 86&gt;, and chain lengths, <i>L</i> ∈ &lt;31, 163&gt;. The results give information on the system behavior and on the effects of: (i) multi-chain conformational correlations, which depend both on <i>N</i> and <i>L</i>, (ii) the <i>L</i>-dependent chain flexibility, and (iii) <i>R</i>-dependent external geometrical constraints. Another two series of data: (b) for a constant average segment density, &lt;g<sub>S</sub>&gt; = 0.36, a constant <i>N</i> = 21, and <i>L</i> proportional to <i>R</i><sup>3</sup>, and (c) for &lt;g<sub>S</sub>&gt; = 0.36, <i>L</i> = 47 and <i>N</i> proportional to <i>R</i><sup>3</sup>, are shown to give a supplementary detailed information on conformational behavior of individual chains. Various physical quantities (e.g. the densities of chain free ends, g<sub>F</sub>(<i>r</i>), or distributions of the tethered end-to-the free end distances, ρ<sub>TF</sub>(<i>r</i><sub>TF</sub>), etc.) were calculated in the course of computer simulations and their shapes and physical significance is discussed with respect to the changing values of <i>N</i>, <i>L</i> and <i>R</i>.

Title:Conformations of Insoluble Blocks in Swollen Micellar Cores of Multimolecular Block Copolymer Micelles Studied by Monte Carlo Simulation Technique
Creators:
Procházka, Karel
Limpouchová, Zuzana
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:59
Number:4
Page Range:pp. 782-802
ISSN:0010-0765
E-ISSN:1212-6950
Publisher:Institute of Organic Chemistry and Biochemistry
Related URLs:
URLURL Type
http://dx.doi.org/10.1135/cccc19940782UNSPECIFIED
ID Code:501
Item Type:Article
Deposited On:06 Feb 2009 17:01
Last Modified:06 Feb 2009 16:01

Citation

Procházka, Karel; Limpouchová, Zuzana (1994) Conformations of Insoluble Blocks in Swollen Micellar Cores of Multimolecular Block Copolymer Micelles Studied by Monte Carlo Simulation Technique. Collection of Czechoslovak Chemical Communications, 59 (4). pp. 782-802. ISSN 0010-0765

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