Simulation of entangled polymer solutions
A Korolkovas and P Gutfreund and JL Barrat, JOURNAL OF CHEMICAL PHYSICS, 145, 124113 (2016).
We present a computer simulation of entangled polymer solutions at equilibrium. The chains repel each other via a soft Gaussian potential, appropriate for semi-dilute solutions at the scale of a correlation blob. The key innovation to suppress chain crossings is to use a pseudo- continuous model of a backbone which effectively leaves no gaps between consecutive points on the chain, unlike the usual bead-and-spring model. Our algorithm is sufficiently fast to observe the entangled regime using a standard desktop computer. The simulated structural and mechanical correlations are in fair agreement with the expected predictions for a semi-dilute solution of entangled chains. Published by AIP Publishing.
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