Insight into the Structure and Dynamics of Polymers by Neutron Scattering Combined with Atomistic Molecular Dynamics Simulations
dc.contributor.author | Arbe Méndez, María Aranzazu | |
dc.contributor.author | Álvarez González, Fernando | |
dc.contributor.author | Colmenero de León, Juan | |
dc.date.accessioned | 2021-01-11T12:01:18Z | |
dc.date.available | 2021-01-11T12:01:18Z | |
dc.date.issued | 2020-12-21 | |
dc.identifier.citation | Polymers 12(12) : (2020) // Article ID 3067 | es_ES |
dc.identifier.issn | 2073-4360 | |
dc.identifier.uri | http://hdl.handle.net/10810/49674 | |
dc.description.abstract | Combining neutron scattering and fully atomistic molecular dynamics simulations allows unraveling structural and dynamical features of polymer melts at different length scales, mainly in the intermolecular and monomeric range. Here we present the methodology developed by us and the results of its application during the last years in a variety of polymers. This methodology is based on two pillars: (i) both techniques cover approximately the same length and time scales and (ii) the classical van Hove formalism allows easily calculating the magnitudes measured by neutron scattering from the simulated atomic trajectories. By direct comparison with experimental results, the simulated cell is validated. Thereafter, the information of the simulations can be exploited, calculating magnitudes that are experimentally inaccessible or extending the parameters range beyond the experimental capabilities. We show how detailed microscopic insight on structural features and dynamical processes of various kinds has been gained in polymeric systems with different degrees of complexity, and how intriguing questions as the collective behavior at intermediate length scales have been faced. | es_ES |
dc.description.sponsorship | This research was funded by the Basque Government, code: IT-1175-19 and the Ministerio de Economía y Competitividad code: PGC2018-094548-B-I00 (MCIU/AEI/FEDER, UE). | es_ES |
dc.language.iso | eng | es_ES |
dc.publisher | MDPI | es_ES |
dc.relation | info:eu-repo/grantAgreement/MCIU/PGC2018-094548-B-I00 | es_ES |
dc.rights | info:eu-repo/semantics/openAccess | es_ES |
dc.rights.uri | http://creativecommons.org/licenses/by/3.0/es/ | |
dc.subject | structure of polymers | es_ES |
dc.subject | dynamics of polymers | es_ES |
dc.subject | neutron scattering | es_ES |
dc.subject | fully atomistic molecular dynamics simulations | es_ES |
dc.title | Insight into the Structure and Dynamics of Polymers by Neutron Scattering Combined with Atomistic Molecular Dynamics Simulations | es_ES |
dc.type | info:eu-repo/semantics/article | es_ES |
dc.date.updated | 2020-12-24T15:56:00Z | |
dc.rights.holder | 2020 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/). | es_ES |
dc.relation.publisherversion | https://www.mdpi.com/2073-4360/12/12/3067/htm | es_ES |
dc.identifier.doi | 10.3390/polym12123067 | |
dc.departamentoes | Ciencia y tecnología de polímeros | |
dc.departamentoes | Física de materiales | |
dc.departamentoeu | Polimeroen zientzia eta teknologia | |
dc.departamentoeu | Materialen fisika |
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Except where otherwise noted, this item's license is described as 2020 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).