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

Download “Article Preprint” Comparing_equilibration_schemes_highmolecular_weight_polymer.pdf – Downloaded 172 times – 1 MB