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


Change log
Authors
Abstract

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 (MW) polymer melts. Specifically, we consider melts with MWs 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-MW 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.

Description
Keywords
molecular knots, multiscale simulations, polymer melts, polymer modelling, topological properties
Journal Title
J Phys Condens Matter
Conference Name
Journal ISSN
0953-8984
1361-648X
Volume Title
33
Publisher
IOP Publishing
Sponsorship
European Commission Horizon 2020 (H2020) Research Infrastructures (RI) (676531)