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Flow of polymer chains and segregation in a flow field with a hybrid simulation
Author(s) -
Foo Grace M.,
Pandey Ras B.
Publication year - 1999
Publication title -
macromolecular theory and simulations
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.37
H-Index - 56
eISSN - 1521-3919
pISSN - 1022-1344
DOI - 10.1002/(sici)1521-3919(19991101)8:6<571::aid-mats571>3.0.co;2-4
Subject(s) - radius of gyration , polymer , anisotropy , chemistry , saturation (graph theory) , polymer chemistry , physics , optics , mathematics , combinatorics , organic chemistry
Effects of a flow field ( E ) on segregation and flow of polymer chains are studied in two dimensions using a hybrid (discrete‐to‐continuum) simulation. The flow rate ( j ) of polymer chains is found to increase monotonically with E , a linear response in the low field regime followed by a slow approach to saturation in the high field regime. The effective chain permeability ( ϕ c = j/E ) varies nonmonotonically on increasing the field E , with a maximum ( ϕ cm ) at a characteristic value of the field (in the range 0.2 < E < 2); ϕ cm depends on the chain length. Chain aggregates exhibit an anisotropic mass distribution due to the field with a molecular bridging at high fields. The longitudinal component of the radius of gyration ( R gx ) exhibits a crossover from a random walk (RW) ( R gx ˜ L c 1/2 ) at E = 0 to an elongated conformation ( R gx ˜ L c ) at E ⪈ 0.2; the transverse component changes from R gy ˜ L c 1/2 to R gy ˜ L c 1/3 . The width of the radial distribution function ( ρ ( r )) of the monomers increases while its peak varies nonmonotonically with E and is consistent with the observation of anisotropic mass distribution.