Comparing equilibration schemes of high-molecular-weight polymer melts with topological indicators

Abstract Recent theoretical studies have demonstrated that the behaviour of molecular knots is a sensitive indicator polymer structure. Here, we use to verify ability two state-of-the-art algorithms—configuration assembly and hierarchical backmapping—to equilibrate high-molecular-weight (MW) melts. Specifically, consider melts with MWs equivalent several tens entanglement lengths various chain flexibilities, generated both strategies. We compare their unknotting probability, length, knot spectra, length distributions. The excellent agreement between independent methods respect knotting properties provides an additional strong validation dense high-MW polymeric liquids. By demonstrating this consistency behaviour, our study opens way for studying topological beyond time scales accessible brute-force dynamics simulations.