Fingerprinting Brownian Motions of Polymers under Flow

Here, we present a quantitative approach to the self-dynamics of polymers under steady flow by employing a set of complementary reference frames and extending the spherical harmonic expansion technique to dynamic density correlations. Application of this method to nonequilibrium molecular dynamics s...

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Bibliographic Details
Published in:Physical review letters 2022-07, Vol.129 (5), p.057801-057801, Article 057801
Main Authors: Shen, Zhiqiang, Carrillo, Jan-Michael Y., Sumpter, Bobby G., Wang, Yangyang
Format: Article
Language:English
Subjects:
Brownian motion
MATERIALS SCIENCE
molecular dynamics
polymer melts
polymers & soft matter
rheology
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Summary:Here, we present a quantitative approach to the self-dynamics of polymers under steady flow by employing a set of complementary reference frames and extending the spherical harmonic expansion technique to dynamic density correlations. Application of this method to nonequilibrium molecular dynamics simulations of polymer melts reveals a number of universal features. For both unentangled and entangled melts, the center-of-mass motions in the flow frame are described by superdiffusive, anisotropic Gaussian distributions, whereas the isotropic component of monomer self-dynamics in the center-of-mass frame is strongly suppressed. Spatial correlation analysis shows that the heterogeneity of monomer self-dynamics increases significantly under flow.
ISSN:0031-9007
1079-7114
DOI:10.1103/PhysRevLett.129.057801