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Monte Carlo simulation of branched and crosslinked polymers

J. Chem. Phys. 104, 4788 (1996); doi:10.1063/1.471173

Issue Date: 22 March 1996

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Fernando A. Escobedo and Juan J. de Pablo
Department of Chemical Engineering, University of Wisconsin-Madison, Madison, Wisconsin 53706-1691
Novel Monte Carlo simulation techniques are presented for efficient isobaric–isothermal simulations of branched chains and polymer networks with tri- and tetra-functional sites. Molecular rearrangements are performed by means of extended continuum configurational bias moves applied to single-path polymer portions. Volume fluctuations are performed via slab moves, which are extended in this work to effectively handle networks of arbitrary complexity. These methods are applied to determine the volumetric properties of linear and branched chains (with athermal and square-well interaction sites). Novel results are also presented for the compressibility of athermal and thermal polymer networks having a perfect, diamondlike connectivity. ©1996 American Institute of Physics.
History: Received 7 August 1995; accepted 28 November 1995
Permalink: http://link.aip.org/link/?JCPSA6/104/4788/1
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KEYWORDS and PACS

Keywords
PACS
  • 36.20.Fz
    Studies of special atoms, molecules, and their ions; clusters Macromolecules and polymer molecules Constitution (chains and sequences)
  • 61.20.Ja
    Structure of solids and liquids; crystallography Structure of liquids Computer simulation of liquid structure
  • 61.25.Hq
    Structure of solids and liquids; crystallography Studies of specific liquid structures Macromolecular and polymer solutions; polymer melts; swelling
  • YEAR: 1996

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PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
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REFERENCES (27)
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