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Issue 12, 2009
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Backmapping coarse-grained polymer models under sheared nonequilibrium conditions

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Abstract

The method of re-introducing atomistic detail into a coarse-grained polymer structure, so-called backmapping, is extended to a nonequilibrium situation. Problems in backmapping coarse-grained polymer models, on which a nonequilibrium shear flow has been imposed, are discussed. A backmapping protocol, where the globally deformed conformations are maintained during backmapping by applying position restraints, is proposed. The local optimization of the atomistic structure is performed in the presence of these restraints. The artifact of segment isolation introduced by position restraints is minimized by applying different restraint patterns iteratively. The procedure is demonstrated on the test case of atactic polystyrene under a steady shear flow.

Graphical abstract: Backmapping coarse-grained polymer models under sheared nonequilibrium conditions

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Article information


Submitted
10 Oct 2008
Accepted
03 Feb 2009
First published
13 Feb 2009

Phys. Chem. Chem. Phys., 2009,11, 1977-1988
Article type
Paper

Backmapping coarse-grained polymer models under sheared nonequilibrium conditions

X. Chen, P. Carbone, G. Santangelo, A. Di Matteo, G. Milano and F. Müller-Plathe, Phys. Chem. Chem. Phys., 2009, 11, 1977
DOI: 10.1039/B817895J

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