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Monte Carlo simulations of free chains in end-linked polymer networks

J. Chem. Phys. 115, 1100 (2001); doi:10.1063/1.1379573

Issue Date: 8 July 2001

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Nisha Gilra
School of Chemical Engineering, Cornell University, Ithaca, New York 14853

Athanassios Z. Panagiotopoulos
Institute for Physical Science and Technology and Department of Chemical Engineering, University of Maryland, College Park, Maryland 20742

Claude Cohen
School of Chemical Engineering, Cornell University, Ithaca, New York 14853
The structural properties of end-linked polymer networks prepared in the presence of inert linear chain solvent were investigated with Monte Carlo simulations using the three-dimensional bond fluctuation model on a simple cubic lattice. Networks of 50-mer precursor chains were prepared in a solvent of 50-mer inert linear chains with a series of concentrations and two ratios, r, of cross-link sites to chain ends. The networks were formed under both stoichiometric (r = 1) and optimal (r = 1.2) conditions for minimizing the network imperfections and soluble material and maximizing the elastic material. A maximum is observed in the fraction of elastic material at small degrees of dilution and is explained in terms of entanglement effects. The conformational behavior of a small concentration of linear 50-mer probe chains trapped in end-linked networks of mesh sizes ranging from 10- to 50-mer was also studied. The radius of gyration of the linear chains was found to decrease with decreasing mesh size of the host network, in agreement with a theoretical scaling relationship; but the magnitude of the effect is small. ©2001 American Institute of Physics.
History: Received 20 December 2000; accepted 24 April 2001
Permalink: http://link.aip.org/link/?JCPSA6/115/1100/1
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KEYWORDS and PACS

Keywords
PACS
  • 61.25.Hq
    Structure of solids and liquids; crystallography Studies of specific liquid structures Macromolecular and polymer solutions; polymer melts; swelling
  • 61.20.Ja
    Structure of solids and liquids; crystallography Structure of liquids Computer simulation of liquid structure
  • YEAR: 2001

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