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Journal of Chemical Physics / Volume 116 / Issue 23 / ARTICLES / Polymers, Biopolymers, and Complex Systems

J. Chem. Phys. 116, 10485 (2002); http://dx.doi.org/10.1063/1.1477455 (7 pages)

A three-dimensional polymer growth model

Marc Vogt and Rigoberto Hernandez

Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, Georgia 30332-0400

(Received 19 December 2001; accepted 19 March 2002)

A three-dimensional model for polymerization processes in nonequilibrium environments has been constructed as an extension of an earlier two-dimensional polymer-growth-Hamiltonian model [M. Vogt and R. Hernandez, J. Chem. Phys. 115, 1575 (2001)]. The extension to three dimensions will permit a direct comparison with experiments, and presently allows us to observe the effects of reduced conformational trapping as one scales from two to three dimensions. The three-dimensional model exhibits surprisingly similar equilibrium and dynamic behavior to the two-dimensional model with the exception that it grows large polymers which are more compact. The radius of gyration scales weaker with the polymer size in three dimensions as has been seen in other models. The effects of temperature ramping and jumps on the dynamics of cross-polymerization have also been examined and exhibit a switch over from linear to nonlinear response for larger perturbations. © 2002 American Institute of Physics.

© 2002 American Institute of Physics

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KEYWORDS and PACS

Keywords

polymerisation, polymers

PACS

  • 82.35.-x

    Polymers: properties; reactions; polymerization

ARTICLE DATA

Digital Object Identifier
http://dx.doi.org/10.1063/1.1477455

PUBLICATION DATA

ISSN

0021-9606 (print)  
1089-7690 (online)

Publisher

$abstract.society.value is a Member of CrossRef American Institute of Physics

For access to fully linked references, you need to log in.
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