Flow of Polymer Chains and Segregation in a Flow Field with a Hybrid Simulation

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Physics and Astronomy


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 (phi(c) = j/E) varies nonmonotonically on increasing the field E, with a maximum (phi(cm)) at a characteristic value of the field tin the range 0.2 < E < 2); phi(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 similar to L-c(1/2)) at E = 0 to an elongated conformation (R-gx similar to L-c) at E greater than or equal to 0.2; the transverse component changes from R-gy similar to L-c(1/2) to R-gy similar to L-c(1/3). The width of the radial distribution function (p(r)) of the monomers increases while its peak varies nonmonotonically with E and is consistent with the observation of anisotropic mass distribution.

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Macromolecular Theory and SImulations





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