Monte Carlo Study of Dilute Solutions of Heteroarm Star Copolymers in Solvents Differing in Thermodynamic Quality

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Title:Monte Carlo Study of Dilute Solutions of Heteroarm Star Copolymers in Solvents Differing in Thermodynamic Quality
Creators:
Havránková, Jitka
Limpouchová, Zuzana
Procházka, Karel
Journal or Publication Title:
Collection of Czechoslovak Chemical Communications, 70, 11, pp. 1848-1860
Uncontrolled Keywords:Polymers, Siepmann and Frenkel simulation, Monte Carlo simulations, Conformational behavior, Solvent effects, Dynamics, Star copolymers

Abstract

Lattice Monte Carlo simulations (an original modification of the Siepmann and Frenkel simulation variant) was used to study the conformational behavior of heteroarm star copolymers star-(polystyrene; polyisoprene), PS<sub>8</sub>PI<sub>8</sub>, in a common good solvent for both types of arms (tetrahydrofuran) and in selective θ-solvents for both types of arms (in cyclohexane, i.e., in θ-solvent for PS and in 1,4-dioxane, i.e. in θ-solvent for PI). Results of simulations were compared with experimental data published by Pispas et al. The coarse graining procedure was performed to match the experimental behavior of heteroarm stars in a good solvent. The computer simulations reproduce all decisive trends of the conformational behavior for both selective solvents. The quantitative agreement between experimental and simulated size characteristics is very good. Simulations yield very detailed information on the system at the molecular level and show that the incompatible arms significantly segregate in selective solvents. <p>

Title:Monte Carlo Study of Dilute Solutions of Heteroarm Star Copolymers in Solvents Differing in Thermodynamic Quality
Creators:
Havránková, Jitka
Limpouchová, Zuzana
Procházka, Karel
Uncontrolled Keywords:Polymers, Siepmann and Frenkel simulation, Monte Carlo simulations, Conformational behavior, Solvent effects, Dynamics, Star copolymers
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:70
Number:11
Page Range:pp. 1848-1860
ISSN:0010-0765
E-ISSN:1212-6950
Publisher:Institute of Organic Chemistry and Biochemistry
Related URLs:
URLURL Type
http://dx.doi.org/10.1135/cccc20051848UNSPECIFIED
ID Code:2443
Item Type:Article
Deposited On:06 Feb 2009 17:18
Last Modified:06 Feb 2009 16:18

Citation

Havránková, Jitka; Limpouchová, Zuzana; Procházka, Karel (2005) Monte Carlo Study of Dilute Solutions of Heteroarm Star Copolymers in Solvents Differing in Thermodynamic Quality. Collection of Czechoslovak Chemical Communications, 70 (11). pp. 1848-1860. ISSN 0010-0765

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