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Hierarchical Modeling of Entangled Polymers
Author(s) -
Ramírez Jorge,
Sukumaran Sathish K.,
Likhtman Alexei E.
Publication year - 2007
Publication title -
macromolecular symposia
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.257
H-Index - 76
eISSN - 1521-3900
pISSN - 1022-1360
DOI - 10.1002/masy.200750612
Subject(s) - stress relaxation , statistical physics , slip (aerodynamics) , modulus , mean squared displacement , relaxation (psychology) , mechanics , molecular dynamics , computer science , materials science , physics , classical mechanics , thermodynamics , composite material , psychology , social psychology , quantum mechanics , kinetics
Summary : We demonstrate that it is possible to link multi‐chain molecular dynamics simulations with the tube model using a single chain slip‐links model as a bridge. This hierarchical approach allows significant speed up of simulations, permitting us to span the time scales relevant for a comparison with the tube theory. Fitting the mean‐square displacement of individual monomers in molecular dynamics simulations with the slip‐spring model, we show that it is possible to predict the stress relaxation. Then, we analyze the stress relaxation from slip‐spring simulations in the framework of the tube theory. In the absence of constraint release, we establish that the relaxation modulus can be decomposed as the sum of contributions from fast and longitudinal Rouse modes, and tube survival. Finally, we discuss some open questions regarding possible future directions that could be profitable in rendering the tube model quantitative, even for mildly entangled polymers.