Facile equilibration of well-entangled semiflexible bead-spring polymer melts

JD Dietz and RS Hoy, JOURNAL OF CHEMICAL PHYSICS, 156, 014103 (2022).

DOI: 10.1063/5.0072386

The widely used double-bridging hybrid (DBH) method for equilibrating simulated entangled polymer melts Auhl et al., J. Chem. Phys. 119, 12718-12728 (2003) loses its effectiveness as chain stiffness increases into the semiflexible regime because the energy barriers associated with double-bridging Monte Carlo moves become prohibitively high. Here we overcome this issue by combining DBH with the use of core-softened pair potentials. This reduces the energy barriers substantially, allowing us to equilibrate melts with N & SIME; 40N(e) and chain stiffnesses all the way up to the isotropic-nematic transition using simulations of no more than 100 x 10(6) time steps. For semiflexible chains, our method is several times faster than the standard DBH; we exploit this speedup to develop improved expressions for Kremer-Grest melts' chain-stiffness- dependent Kuhn length l(K) and entanglement length N-e.

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