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Connectivity effects in the segmental self- and cross-reorientation of unentangled polymer melts

J. Chem. Phys. 131, 174902 (2009); doi:10.1063/1.3262307

Published 6 November 2009

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A. Ottochian,1 D. Molin,1 A. Barbieri,1,2 and D. Leporini1,3
1Dipartimento di Fisica “Enrico Fermi,” Università di Pisa, Largo B. Pontecorvo 3, I-56127 Pisa, Italy
2INFN, Sezione di Pisa, Largo B. Pontecorvo 3, I-56127 Pisa, Italy
3INFM-CRS SOFT, Largo B. Pontecorvo 3, I-56127 Pisa, Italy
The segmental (bond) rotational dynamics in a polymer melt of unentangled, linear bead-spring chains is studied by molecular dynamics simulations. To single out the connectivity effects, states with limited deviations from the Gaussian behavior of the linear displacement are considered. Both the self and the cross bond-bond correlations with rank [script-l]=1,2 are studied in detail. For [script-l]=1 the correlation functions are precisely described by expressions involving the correlation functions of the chain modes. Several approximations concerning both the self- and the cross-correlations with [script-l]=1,2 are developed and assessed. It is found that the simplified description of the excluded volume static effects derived elsewhere [D. Molin et al., J. Phys.: Condens. Matter 18, 7543 (2006)] well accounts for the short time cross-correlations. It also allows a proper modification of the Rouse theory which provides quantitative account of the intermediate and the long time decay of the rotational correlations with [script-l]=1. ©2009 American Institute of Physics
History: Received 6 July 2009; accepted 19 October 2009; published 6 November 2009
Permalink: http://link.aip.org/link/?JCPSA6/131/174902/1
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KEYWORDS and PACS

Keywords
PACS
  • 61.25.hk
    Structure of polymer melts and blends
  • 61.20.Ja
    Computer simulation of liquid structure
  • YEAR: 2009

PUBLICATION DATA

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