Bead-spring models of entangled polymer melts: Comparison of hard-core and soft-core potentials

YR Sliozberg and TW Sirk and JK Brennan and JW Andzelm, JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS, 50, 1694-1698 (2012).

DOI: 10.1002/polb.23175

Two bead-spring models of flexible chains for generic coarse graining of entangled polymer melts, the excluded volume KremerGrest (KG) model and the modified segmental repulsive potential (mSRP) combined with a weakly repulsive potential, are compared. For chains containing an equivalent number of entanglements, we compare the chain characteristics of the KG and mSRP polymer models by determining the ratios of the entanglement lengths N-e(KG)/N-e(mSRP), the required total number of particles to capture comparable entanglement phenomena N-tot(KG)/N-tot(mSRP), and the time scaling ratios tmSRP/tKG. Our findings show that systems using the mSRP polymer model require half the number of particles and relax four times faster compared to the KG polymer model. (c) 2012 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys, 2012

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