The vibrational spectrum and ultimate modulus of polyethylene

Autores
Barrera, Gustavo Daniel; Parker, Stewart F.; Ramirez Cuesta, Anibal J.; Mitchell, Philip C. H.
Año de publicación
2006
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
We have performed the first completely ab initio lattice dynamics calculation of the full orthorhombic cell of polyethylene using periodic density functional theory in the local density approximation (LDA) and the generalized gradient approximation (GGA). Contrary to current perceptions, we show that LDA accurately describes the structure whereas GGA fails. We emphasize that there is no parametrization of the results. We then rigorously tested our calculation by computing the phonon dispersion curves across the entire Brillouin zone and comparing them to the vibrational spectra, in particular the inelastic neutron scattering (INS) spectra, of polyethylene (both polycrystalline and aligned) and perdeuteriopolyethylene. The ° -point frequencies (where the infrared and Raman active modes occur) are in good agreement with the latest low temperature data. The near-perfect reproduction of the INS spectra, gives confidence in the results and allows us to deduce a number of physical properties including the elastic moduli, parallel and perpendicular to the chain. We find that the Young’s modulus for an infinitely long, perfectly crystalline polyethylene is 360.2 GPa at 0 K. The highest experimental value is 324 GPa, indicating that current high modulus fibers are 90% of their maximum possible strength.
Fil: Barrera, Gustavo Daniel. Universidad Nacional de la Patagonia Austral. Centro de Investigaciones y Transferencia Golfo San Jorge. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro de Investigaciones y Transferencia Golfo San Jorge. Universidad Nacional de la Patagonia "san Juan Bosco". Centro de Investigaciones y Transferencia Golfo San Jorge; Argentina
Fil: Parker, Stewart F.. Rutherford Appleton Laboratory. ISIS Facility; Reino Unido
Fil: Ramirez Cuesta, Anibal J.. Rutherford Appleton Laboratory. ISIS Facility; Reino Unido
Fil: Mitchell, Philip C. H.. University Of Reading; Reino Unido
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/16791
Acceder
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network_name_str CONICET Digital (CONICET)
spelling The vibrational spectrum and ultimate modulus of polyethyleneBarrera, Gustavo DanielParker, Stewart F.Ramirez Cuesta, Anibal J.Mitchell, Philip C. H.https://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1We have performed the first completely ab initio lattice dynamics calculation of the full orthorhombic cell of polyethylene using periodic density functional theory in the local density approximation (LDA) and the generalized gradient approximation (GGA). Contrary to current perceptions, we show that LDA accurately describes the structure whereas GGA fails. We emphasize that there is no parametrization of the results. We then rigorously tested our calculation by computing the phonon dispersion curves across the entire Brillouin zone and comparing them to the vibrational spectra, in particular the inelastic neutron scattering (INS) spectra, of polyethylene (both polycrystalline and aligned) and perdeuteriopolyethylene. The ° -point frequencies (where the infrared and Raman active modes occur) are in good agreement with the latest low temperature data. The near-perfect reproduction of the INS spectra, gives confidence in the results and allows us to deduce a number of physical properties including the elastic moduli, parallel and perpendicular to the chain. We find that the Young’s modulus for an infinitely long, perfectly crystalline polyethylene is 360.2 GPa at 0 K. The highest experimental value is 324 GPa, indicating that current high modulus fibers are 90% of their maximum possible strength.Fil: Barrera, Gustavo Daniel. Universidad Nacional de la Patagonia Austral. Centro de Investigaciones y Transferencia Golfo San Jorge. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro de Investigaciones y Transferencia Golfo San Jorge. Universidad Nacional de la Patagonia "san Juan Bosco". Centro de Investigaciones y Transferencia Golfo San Jorge; ArgentinaFil: Parker, Stewart F.. Rutherford Appleton Laboratory. ISIS Facility; Reino UnidoFil: Ramirez Cuesta, Anibal J.. Rutherford Appleton Laboratory. ISIS Facility; Reino UnidoFil: Mitchell, Philip C. H.. University Of Reading; Reino UnidoAmer Chemical Soc Inc2006-08-03info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/16791Barrera, Gustavo Daniel; Parker, Stewart F.; Ramirez Cuesta, Anibal J.; Mitchell, Philip C. H.; The vibrational spectrum and ultimate modulus of polyethylene; Amer Chemical Soc Inc; Macromolecules; 39; 3-8-2006; 2683-26900024-9297enginfo:eu-repo/semantics/altIdentifier/doi/10.1021/ma052602einfo:eu-repo/semantics/altIdentifier/url/http://pubs.acs.org/doi/pdf/10.1021/ma052602einfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-11-12T09:49:30Zoai:ri.conicet.gov.ar:11336/16791instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-11-12 09:49:30.424CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv The vibrational spectrum and ultimate modulus of polyethylene
title The vibrational spectrum and ultimate modulus of polyethylene
spellingShingle The vibrational spectrum and ultimate modulus of polyethylene
Barrera, Gustavo Daniel
title_short The vibrational spectrum and ultimate modulus of polyethylene
title_full The vibrational spectrum and ultimate modulus of polyethylene
title_fullStr The vibrational spectrum and ultimate modulus of polyethylene
title_full_unstemmed The vibrational spectrum and ultimate modulus of polyethylene
title_sort The vibrational spectrum and ultimate modulus of polyethylene
dc.creator.none.fl_str_mv Barrera, Gustavo Daniel
Parker, Stewart F.
Ramirez Cuesta, Anibal J.
Mitchell, Philip C. H.
author Barrera, Gustavo Daniel
author_facet Barrera, Gustavo Daniel
Parker, Stewart F.
Ramirez Cuesta, Anibal J.
Mitchell, Philip C. H.
author_role author
author2 Parker, Stewart F.
Ramirez Cuesta, Anibal J.
Mitchell, Philip C. H.
author2_role author
author
author
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv We have performed the first completely ab initio lattice dynamics calculation of the full orthorhombic cell of polyethylene using periodic density functional theory in the local density approximation (LDA) and the generalized gradient approximation (GGA). Contrary to current perceptions, we show that LDA accurately describes the structure whereas GGA fails. We emphasize that there is no parametrization of the results. We then rigorously tested our calculation by computing the phonon dispersion curves across the entire Brillouin zone and comparing them to the vibrational spectra, in particular the inelastic neutron scattering (INS) spectra, of polyethylene (both polycrystalline and aligned) and perdeuteriopolyethylene. The ° -point frequencies (where the infrared and Raman active modes occur) are in good agreement with the latest low temperature data. The near-perfect reproduction of the INS spectra, gives confidence in the results and allows us to deduce a number of physical properties including the elastic moduli, parallel and perpendicular to the chain. We find that the Young’s modulus for an infinitely long, perfectly crystalline polyethylene is 360.2 GPa at 0 K. The highest experimental value is 324 GPa, indicating that current high modulus fibers are 90% of their maximum possible strength.
Fil: Barrera, Gustavo Daniel. Universidad Nacional de la Patagonia Austral. Centro de Investigaciones y Transferencia Golfo San Jorge. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro de Investigaciones y Transferencia Golfo San Jorge. Universidad Nacional de la Patagonia "san Juan Bosco". Centro de Investigaciones y Transferencia Golfo San Jorge; Argentina
Fil: Parker, Stewart F.. Rutherford Appleton Laboratory. ISIS Facility; Reino Unido
Fil: Ramirez Cuesta, Anibal J.. Rutherford Appleton Laboratory. ISIS Facility; Reino Unido
Fil: Mitchell, Philip C. H.. University Of Reading; Reino Unido
description We have performed the first completely ab initio lattice dynamics calculation of the full orthorhombic cell of polyethylene using periodic density functional theory in the local density approximation (LDA) and the generalized gradient approximation (GGA). Contrary to current perceptions, we show that LDA accurately describes the structure whereas GGA fails. We emphasize that there is no parametrization of the results. We then rigorously tested our calculation by computing the phonon dispersion curves across the entire Brillouin zone and comparing them to the vibrational spectra, in particular the inelastic neutron scattering (INS) spectra, of polyethylene (both polycrystalline and aligned) and perdeuteriopolyethylene. The ° -point frequencies (where the infrared and Raman active modes occur) are in good agreement with the latest low temperature data. The near-perfect reproduction of the INS spectra, gives confidence in the results and allows us to deduce a number of physical properties including the elastic moduli, parallel and perpendicular to the chain. We find that the Young’s modulus for an infinitely long, perfectly crystalline polyethylene is 360.2 GPa at 0 K. The highest experimental value is 324 GPa, indicating that current high modulus fibers are 90% of their maximum possible strength.
publishDate 2006
dc.date.none.fl_str_mv 2006-08-03
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/16791
Barrera, Gustavo Daniel; Parker, Stewart F.; Ramirez Cuesta, Anibal J.; Mitchell, Philip C. H.; The vibrational spectrum and ultimate modulus of polyethylene; Amer Chemical Soc Inc; Macromolecules; 39; 3-8-2006; 2683-2690
0024-9297
url http://hdl.handle.net/11336/16791
identifier_str_mv Barrera, Gustavo Daniel; Parker, Stewart F.; Ramirez Cuesta, Anibal J.; Mitchell, Philip C. H.; The vibrational spectrum and ultimate modulus of polyethylene; Amer Chemical Soc Inc; Macromolecules; 39; 3-8-2006; 2683-2690
0024-9297
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1021/ma052602e
info:eu-repo/semantics/altIdentifier/url/http://pubs.acs.org/doi/pdf/10.1021/ma052602e
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
dc.publisher.none.fl_str_mv Amer Chemical Soc Inc
publisher.none.fl_str_mv Amer Chemical Soc Inc
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
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score 13.25334

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