| In this article we establish the validity of an `angular momemtum-optic rule' for a dilute polymer solution in the case of a steady shear flow by means of nonequilibrium molecular dynamics computer simulation. The microscopic model for a polymer molecule immersed in a solution composed of monomers incorporates the effects of hydrodynamic interaction through the presence of explicit solvent monomers, and of finite stretchability of chains.In the strong flow regime we observe regular and irregular dynamical behavior which is inherently connected with the nonlinearities in the equations of motion which come along with finite extendability of polymer chains. The microscopic dynamics underlying the simple rule, and in particular times series, the correlated rotation and deformation behavior, and cross-correlations between several structural quantities are investigated in detail. A comparison is made with a reduced model which is also introduced here. The results allow for a test of more efficient implementations which aim to describe polymer dynamics considering hydrodynamic interactions by using ad hoc Langevin equations for the conformational variables.
for LaTeX users @article{CAust2002-35,
author = {C. Aust and S. Hess and M. Kr\"oger},
title = {Rotation and deformation of a finitely extendable flexible polymer in a steady shear flow},
journal = {Macromolecules},
volume = {35},
pages = {8621-8630},
year = {2002}
}
\bibitem{CAust2002-35} C. Aust, S. Hess, M. Kr\"oger,
Rotation and deformation of a finitely extendable flexible polymer in a steady shear flow,
Macromolecules {\bf 35} (2002) 8621-8630.CAust2002-35
C. Aust, S. Hess, M. Kr\"oger
Rotation and deformation of a finitely extendable flexible polymer in a steady shear flow
Macromolecules,35,2002,8621-8630 |
mk@mat.ethz.ch
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