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dc.contributor.author
Barrera, Gustavo Daniel
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dc.contributor.author
Parker, Stewart F.
dc.contributor.author
Ramirez Cuesta, Anibal J.
dc.contributor.author
Mitchell, Philip C. H.
dc.date.available
2017-05-19T21:17:30Z
dc.date.issued
2006-08-03
dc.identifier.citation
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
dc.identifier.issn
0024-9297
dc.identifier.uri
http://hdl.handle.net/11336/16791
dc.description.abstract
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.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Amer Chemical Soc Inc
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dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject.classification
Físico-Química, Ciencia de los Polímeros, Electroquímica
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dc.subject.classification
Ciencias Químicas
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dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
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dc.title
The vibrational spectrum and ultimate modulus of polyethylene
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2017-05-17T13:52:09Z
dc.journal.volume
39
dc.journal.pagination
2683-2690
dc.journal.pais
Estados Unidos
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dc.journal.ciudad
Washington
dc.description.fil
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
dc.description.fil
Fil: Parker, Stewart F.. Rutherford Appleton Laboratory. ISIS Facility; Reino Unido
dc.description.fil
Fil: Ramirez Cuesta, Anibal J.. Rutherford Appleton Laboratory. ISIS Facility; Reino Unido
dc.description.fil
Fil: Mitchell, Philip C. H.. University Of Reading; Reino Unido
dc.journal.title
Macromolecules
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dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1021/ma052602e
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/http://pubs.acs.org/doi/pdf/10.1021/ma052602e
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