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By the addition of chondroitin sulfate (Chs) to the aqueous suspension of tobacco mosaic virus (TMV), the aggregation of TMV occurs at very dilute TMV concentration compared with the addition of polye...

A new double-rebridging technique for linear polyethylene

J. Chem. Phys. 119, 2456 (2003); doi:10.1063/1.1583673

Issue Date: 22 July 2003

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Brian J. Banaszak and Juan J. de Pablo
Department of Chemical Engineering, University of Wisconsin—Madison, Madison, Wisconsin 53706
A variable connectivity, double-rebridging Monte Carlo (MC) technique is developed for simulation of long chain molecules. The method changes the connectivity of inner segments of two chain molecules by making use of a recently proposed inner-chain rebridging scheme [Chen et al., J. Chem. Phys. 113, 11382 (2000)]. The new method yields results consistent with other molecular dynamics and MC methods, but it enhances considerably the rate of equilibration of chain end-to-end vectors for long molecules. The new method is tested for linear polyethylene melts at 600 K. Polyethylene is modeled as linear 200 and 1000 carbon chains, respectively, using the NERD united-atom force-field (Nath, Escobedo, and de Pablo revised united-atom force field) [Nath et al., J. Chem. Phys. 108, 9905 (1998); Mol. Phys. 98, 231 (2000); J. Chem. Phys. 114, 3612 (2001)]. ©2003 American Institute of Physics.
History: Received 20 February 2003; accepted 24 April 2003
Permalink: http://link.aip.org/link/?JCPSA6/119/2456/1
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KEYWORDS and PACS

Keywords
PACS
  • 61.25.Hq
    Structure of macromolecular and polymer solutions, and polymer melts; swelling
  • 61.20.Ja
    Computer simulation of liquid structure
  • 61.20.Gy
    Theory and models of liquid structure
  • YEAR: 2003

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