Structure and Internal Dynamics of Poly(ethylene oxide) Catenanes in the Melt

Monte Carlo simulations have been performed for catenanes composed of coarse-grained poly(ethylene oxide) in the melt. Simulations have also been performed for melts of single rings, in which the ring has a mass that is the sum of the masses of the two rings in a catenane. The numerical results from...

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Bibliographic Details
Published inMacromolecules Vol. 38; no. 9; pp. 3708 - 3712
Main Authors Rane, Sagar S, Mattice, Wayne L
Format Journal Article
LanguageEnglish
Published Washington, DC American Chemical Society 03.05.2005
Subjects
Applied sciences
Exact sciences and technology
Organic polymers
Physicochemistry of polymers
Properties and characterization
Structure, morphology and analysis
Ethylene oxide polymer
Monte Carlo method
Molten state
Computer simulation
Cyclic polymer
Theoretical study
Catenane
Dynamic properties
Radius of gyration
Conformation
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Summary:Monte Carlo simulations have been performed for catenanes composed of coarse-grained poly(ethylene oxide) in the melt. Simulations have also been performed for melts of single rings, in which the ring has a mass that is the sum of the masses of the two rings in a catenane. The numerical results from the simulations are compared with the predictions of an analytical expression derived for a very simple model of the catenanes. The simple model provides a rough approximation to the average asymmetries of the conformations, but it substantially underestimates the sizes. The internal motions of the catenanes are dominated by the movement of a bead relative to the center of mass of the other ring in the catenane.
ISSN:0024-9297
1520-5835
DOI:10.1021/ma050181v