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arXiv · 2109.11001

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

Joseph D. Dietz·Robert S. Hoy
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Abstract

The widely used double-bridging hybrid (DBH) method for equilibrating simulated entangled polymer melts [R. Auhl et al., J. Chem. Phys. v. 119, p. 12718, 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 $N \simeq 40 N_e$ and chain stiffnesses all the way up to the isotropic-nematic transition using simulations of no more than 100 million timesteps. For semiflexible chains, our method is several times faster than standard DBH; we exploit this speedup to develop improved expressions for Kremer-Grest melts' chain-stiffness-dependent Kuhn length $\ell_K$ and entanglement length $N_e$.

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Joseph D. Dietz, Robert S. Hoy. 2021-09-22. Facile equilibration of well-entangled semiflexible bead-spring polymer melts. https://doi.org/10.1063/5.0072386

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