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The use of scattering data in the study of the molecular organisation of polymers in the non-crystalline state

2020Journal article Open access
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dc.contributor.authorGkourmpis, Thomas
dc.contributor.authorMitchell, Geoffrey R.
dc.date.accessioned2023-04-14T13:07:44Z
dc.date.available2023-04-14T13:07:44Z
dc.date.issued2020
dc.descriptionThis research was funded by the Polytechnic of Leiria and FCT (Portugal) through UC4EP PTDC/CTM-POL/7133/2014) and UID/Multi/04044/2019, the University of Reading and EPSRC (UK).pt_PT
dc.description.abstractScattering data for polymers in the non-crystalline state, i.e., the glassy state or the molten state, may appear to contain little information. In this work, we review recent developments in the use of scattering data to evaluate in a quantitative manner the molecular organization of such polymer systems. The focus is on the local structure of chain segments, on the details of the chain conformation and on the imprint the inherent chemical connectivity has on this structure. We show the value of tightly coupling the scattering data to atomistic-level computer models. We show how quantitative information about the details of the chain conformation can be obtained directly using a model built from definitions of relatively few parameters. We show how scattering data may be supplemented with data from specific deuteration sites and used to obtain information hidden in the data. Finally, we show how we can exploit the reverse Monte Carlo approach to use the data to drive the convergence of the scattering calculated from a 3d atomistic-level model with the experimental data. We highlight the importance of the quality of the scattering data and the value in using broad Q scattering data obtained using neutrons. We illustrate these various methods with results drawn from a diverse range of polymers.pt_PT
dc.description.versioninfo:eu-repo/semantics/publishedVersionpt_PT
dc.identifier.citationGkourmpis, T.; Mitchell, G.R. The Use of Scattering Data in the Study of the Molecular Organisation of Polymers in the Non-Crystalline State. Polymers 2020, 12, 2917. https://doi.org/10.3390/polym12122917pt_PT
dc.identifier.doi10.3390/polym12122917pt_PT
dc.identifier.issn2073-4360
dc.identifier.urihttp://hdl.handle.net/10400.8/8383
dc.language.isoengpt_PT
dc.peerreviewedyespt_PT
dc.publisherMDPIpt_PT
dc.relationCentre for Rapid and Sustainable Product Development
dc.relation.publisherversionhttps://www.mdpi.com/2073-4360/12/12/2917pt_PT
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/pt_PT
dc.subjectPolymer meltpt_PT
dc.subjectPolymer glasspt_PT
dc.subjectConformational analysispt_PT
dc.subjectChain segment packingpt_PT
dc.subjectNeutron scatteringpt_PT
dc.titleThe use of scattering data in the study of the molecular organisation of polymers in the non-crystalline statept_PT
dc.typejournal article
dspace.entity.typePublication
oaire.awardTitleCentre for Rapid and Sustainable Product Development
oaire.awardURIinfo:eu-repo/grantAgreement/FCT/6817 - DCRRNI ID/UID%2FMulti%2F04044%2F2019/PT
oaire.citation.issue12pt_PT
oaire.citation.titlePolymerspt_PT
oaire.citation.volume12pt_PT
oaire.fundingStream6817 - DCRRNI ID
person.familyNameGkourmpis
person.familyNameMitchell
person.givenNameThomas
person.givenNameGeoffrey
person.identifier890755
person.identifier166356
person.identifier.ciencia-idE41A-ABDD-1FC7
person.identifier.orcid0000-0001-7837-6823
person.identifier.orcid0000-0001-7977-7610
person.identifier.scopus-author-id37096977900
person.identifier.scopus-author-id7403103397
project.funder.identifierhttp://doi.org/10.13039/501100001871
project.funder.nameFundação para a Ciência e a Tecnologia
rcaap.rightsopenAccesspt_PT
rcaap.typearticlept_PT
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relation.isAuthorOfPublication48c8066b-023e-4405-b462-49d28af000d1
relation.isAuthorOfPublication.latestForDiscovery48c8066b-023e-4405-b462-49d28af000d1
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