Atomic motions in poly(vinyl methyl ether): A combined study by quasielastic neutron scattering and molecular dynamics simulations in the light of the mode coupling theory

Quasielastic neutron scattering experiments (time-of-flight, neutron spin echo, and backscattering) on protonated poly(vinyl methyl ether) (PVME) have revealed the hydrogen dynamics above the glass-transition temperature. Fully atomistic molecular dynamics simulations properly validated with the neu...

ver descrição completa

Detalhes bibliográficos
Autores: Capponi, Sara, Arbe, Arantxa, Álvarez González, Fernando, Colmenero de León, Juan, Frick, Bernhard, Embs, J. P.
Formato: artículo
Estado:Versión publicada
Fecha de publicación:2009
País:España
Recursos:Consejo Superior de Investigaciones Científicas (CSIC)
Repositorio:DIGITAL.CSIC. Repositorio Institucional del CSIC
OAI Identifier:oai:digital.csic.es:10261/224201
Acesso em linha:http://hdl.handle.net/10261/224201
Access Level:acceso abierto
id ES_7e70aff85ce0afe5a74dca6a96366ed1
oai_identifier_str oai:digital.csic.es:10261/224201
network_acronym_str ES
network_name_str España
repository_id_str
spelling Atomic motions in poly(vinyl methyl ether): A combined study by quasielastic neutron scattering and molecular dynamics simulations in the light of the mode coupling theoryCapponi, SaraArbe, ArantxaÁlvarez González, FernandoColmenero de León, JuanFrick, BernhardEmbs, J. P.Quasielastic neutron scattering experiments (time-of-flight, neutron spin echo, and backscattering) on protonated poly(vinyl methyl ether) (PVME) have revealed the hydrogen dynamics above the glass-transition temperature. Fully atomistic molecular dynamics simulations properly validated with the neutron scattering results have allowed further characterization of the atomic motions accessing the correlation functions directly in real space. Deviations from Gaussian behavior are found in the high-momentum transfer range, which are compatible with the predictions of mode coupling theory (MCT). We have applied the MCT phenomenological version to the self-correlation functions of PVME atoms calculated from our simulation data, obtaining consistent results. The unusually large value found for the λ-exponent parameter is close to that recently reported for polybutadiene and simple polymer models with intramolecular barriers.S.C. acknowledges the grant of the Donostia International Physics Center (DIPC). We thank support by the DIPC, the European Commission NoE SoftComp Contract No. NMP3-CT-2004-502235, the Project Nos. MAT2007-63681 and IT-436-07 (GV), and the Spanish Ministerio de Educacion y Ciencia (Grant No. CSD2006-53).Peer reviewedAmerican Institute of PhysicsDonostia International Physics CenterEuropean CommissionMinisterio de Educación y Ciencia (España)Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]202020202009info:eu-repo/semantics/articlehttp://purl.org/coar/resource_type/c_6501Publisher's versioninfo:eu-repo/semantics/publishedVersionhttp://hdl.handle.net/10261/224201reponame:DIGITAL.CSIC. Repositorio Institucional del CSICinstname:Consejo Superior de Investigaciones Científicas (CSIC)Ingléshttps://doi.org/10.1063/1.3258857Síinfo:eu-repo/semantics/openAccessoai:digital.csic.es:10261/2242012026-05-22T06:33:51Z
dc.title.none.fl_str_mv Atomic motions in poly(vinyl methyl ether): A combined study by quasielastic neutron scattering and molecular dynamics simulations in the light of the mode coupling theory
title Atomic motions in poly(vinyl methyl ether): A combined study by quasielastic neutron scattering and molecular dynamics simulations in the light of the mode coupling theory
spellingShingle Atomic motions in poly(vinyl methyl ether): A combined study by quasielastic neutron scattering and molecular dynamics simulations in the light of the mode coupling theory
Capponi, Sara
title_short Atomic motions in poly(vinyl methyl ether): A combined study by quasielastic neutron scattering and molecular dynamics simulations in the light of the mode coupling theory
title_full Atomic motions in poly(vinyl methyl ether): A combined study by quasielastic neutron scattering and molecular dynamics simulations in the light of the mode coupling theory
title_fullStr Atomic motions in poly(vinyl methyl ether): A combined study by quasielastic neutron scattering and molecular dynamics simulations in the light of the mode coupling theory
title_full_unstemmed Atomic motions in poly(vinyl methyl ether): A combined study by quasielastic neutron scattering and molecular dynamics simulations in the light of the mode coupling theory
title_sort Atomic motions in poly(vinyl methyl ether): A combined study by quasielastic neutron scattering and molecular dynamics simulations in the light of the mode coupling theory
dc.creator.none.fl_str_mv Capponi, Sara
Arbe, Arantxa
Álvarez González, Fernando
Colmenero de León, Juan
Frick, Bernhard
Embs, J. P.
author Capponi, Sara
author_facet Capponi, Sara
Arbe, Arantxa
Álvarez González, Fernando
Colmenero de León, Juan
Frick, Bernhard
Embs, J. P.
author_role author
author2 Arbe, Arantxa
Álvarez González, Fernando
Colmenero de León, Juan
Frick, Bernhard
Embs, J. P.
author2_role author
author
author
author
author
dc.contributor.none.fl_str_mv Donostia International Physics Center
European Commission
Ministerio de Educación y Ciencia (España)
Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]
description Quasielastic neutron scattering experiments (time-of-flight, neutron spin echo, and backscattering) on protonated poly(vinyl methyl ether) (PVME) have revealed the hydrogen dynamics above the glass-transition temperature. Fully atomistic molecular dynamics simulations properly validated with the neutron scattering results have allowed further characterization of the atomic motions accessing the correlation functions directly in real space. Deviations from Gaussian behavior are found in the high-momentum transfer range, which are compatible with the predictions of mode coupling theory (MCT). We have applied the MCT phenomenological version to the self-correlation functions of PVME atoms calculated from our simulation data, obtaining consistent results. The unusually large value found for the λ-exponent parameter is close to that recently reported for polybutadiene and simple polymer models with intramolecular barriers.
publishDate 2009
dc.date.none.fl_str_mv 2009
2020
2020
dc.type.none.fl_str_mv info:eu-repo/semantics/article
http://purl.org/coar/resource_type/c_6501
Publisher's version
info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/10261/224201
url http://hdl.handle.net/10261/224201
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv https://doi.org/10.1063/1.3258857
Sí
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.publisher.none.fl_str_mv American Institute of Physics
publisher.none.fl_str_mv American Institute of Physics
dc.source.none.fl_str_mv reponame:DIGITAL.CSIC. Repositorio Institucional del CSIC
instname:Consejo Superior de Investigaciones Científicas (CSIC)
instname_str Consejo Superior de Investigaciones Científicas (CSIC)
reponame_str DIGITAL.CSIC. Repositorio Institucional del CSIC
collection DIGITAL.CSIC. Repositorio Institucional del CSIC
repository.name.fl_str_mv
repository.mail.fl_str_mv
_version_ 1869411736222695424
score 15,812429

Registos relacionados