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

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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.



Paper, Multiscale Simulation Methods for Soft Matter Systems, multiscale simulations, polymer modelling, polymer melts, topological properties, molecular knots

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Journal of Physics: Condensed Matter

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IOP Publishing
European Cooperation in Science and Technology (CA17139)
Ministero dell'Istruzione, dell'Università e della Ricerca (Rita Levi Montalcini)
Deutsche Forschungsgemeinschaft (233630050-TRR 146)
Leverhulme Trust (RPG-2017-203)
European Union Horizon 2020 research and innovation program (676531 (project ECAM))