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dc.contributor.authorTubiana, Luca
dc.contributor.authorKobayashi, Hideki
dc.contributor.authorPotestio, Raffaello
dc.contributor.authorDünweg, Burkhard
dc.contributor.authorKremer, Kurt
dc.contributor.authorVirnau, Peter
dc.contributor.authorDaoulas, Kostas
dc.date.accessioned2021-04-28T10:42:18Z
dc.date.available2021-04-28T10:42:18Z
dc.date.issued2021-04-29
dc.date.submitted2021-01-06
dc.identifier.issn0953-8984
dc.identifier.othercmabf20c
dc.identifier.otherabf20c
dc.identifier.otherjpcm-117943.r1
dc.identifier.urihttps://www.repository.cam.ac.uk/handle/1810/321680
dc.description.abstractAbstract: 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.
dc.languageen
dc.publisherIOP Publishing
dc.subjectPaper
dc.subjectMultiscale Simulation Methods for Soft Matter Systems
dc.subjectmultiscale simulations
dc.subjectpolymer modelling
dc.subjectpolymer melts
dc.subjecttopological properties
dc.subjectmolecular knots
dc.titleComparing equilibration schemes of high-molecular-weight polymer melts with topological indicators
dc.typeArticle
dc.date.updated2021-04-28T10:42:17Z
prism.issueIdentifier20
prism.publicationNameJournal of Physics: Condensed Matter
prism.volume33
dc.identifier.doi10.17863/CAM.68799
dcterms.dateAccepted2021-03-25
rioxxterms.versionofrecord10.1088/1361-648x/abf20c
rioxxterms.versionVoR
rioxxterms.licenseref.urihttps://creativecommons.org/licenses/by/4.0/
dc.contributor.orcidTubiana, Luca [0000-0002-8767-2429]
dc.contributor.orcidPotestio, Raffaello [0000-0001-6408-9380]
dc.contributor.orcidDünweg, Burkhard [0000-0001-7769-5865]
dc.contributor.orcidKremer, Kurt [0000-0003-1842-9369]
dc.contributor.orcidVirnau, Peter [0000-0003-2340-3884]
dc.contributor.orcidDaoulas, Kostas [0000-0001-9278-6036]
dc.identifier.eissn1361-648X
pubs.funder-project-idEuropean Cooperation in Science and Technology (CA17139)
pubs.funder-project-idMinistero dell'Istruzione, dell'Università e della Ricerca (Rita Levi Montalcini)
pubs.funder-project-idDeutsche Forschungsgemeinschaft (233630050-TRR 146)
pubs.funder-project-idLeverhulme Trust (RPG-2017-203)
pubs.funder-project-idEuropean Union Horizon 2020 research and innovation program (676531 (project ECAM))


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