Publicação
Experimentally driven atomistic model of 1,2 polybutadiene
| datacite.subject.fos | Engenharia e Tecnologia::Engenharia dos Materiais | |
| datacite.subject.sdg | 03:Saúde de Qualidade | |
| datacite.subject.sdg | 09:Indústria, Inovação e Infraestruturas | |
| datacite.subject.sdg | 12:Produção e Consumo Sustentáveis | |
| dc.contributor.author | Gkourmpis, Thomas | |
| dc.contributor.author | Mitchell, Geoffrey R. | |
| dc.date.accessioned | 2026-07-17T14:24:05Z | |
| dc.date.available | 2026-07-17T14:24:05Z | |
| dc.date.issued | 2014-02-03 | |
| dc.description.abstract | We present an efficient method of combining wide angle neutron scattering data with detailed atomistic models, allowing us to perform a quantitative and qualitative mapping of the organisation of the chain conformation in both glass and liquid phases. The structural refinement method presented in this work is based on the exploitation of the intrachain features of the diffraction pattern and its intimate linkage with atomistic models by the use of internal coordinates for bond lengths, valence angles, and torsion rotations. Atomic connectivity is defined through these coordinates that are in turn assigned by pre-defined probability distributions, thus allowing for the models in question to be built stochastically. Incremental variation of these coordinates allows for the construction of models that minimise the differences between the observed and calculated structure factors. We present a series of neutron scattering data of 1,2 polybutadiene at the region 120–400 K. Analysis of the experimental data yields bond lengths for CC and C C of 1.54 Å and 1.35 Å, respectively. Valence angles of the backbone were found to be at 112° and the torsion distributions are characterised by five rotational states, a three-fold trans-skew± for the backbone and gauche± for the vinyl group. Rotational states of the vinyl group were found to be equally populated, indicating a largely atactic chan. The two backbone torsion angles exhibit different behaviour with respect to temperature of their trans population, with one of them adopting an almost all trans sequence. Consequently, the resulting configuration leads to a rather persistent chain, something indicated by the value of the characteristic ratio extrapolated from the model. We compare our results with theoretical predictions, computer simulations, RIS models and previously reported experimental results. | eng |
| dc.description.sponsorship | This work was supported by the University of Reading and the Science and Engineering Research Council. We would like to acknowledge CCLRC for providing access to ISIS neutron facility, thank Alan Soper and Daniel Bowron for all their help and support during the neutron scattering experiments and Fred Davis, Robert Olley and Clark Balague for all their help with the sample preparation and characterisation. | |
| dc.identifier.citation | Thomas Gkourmpis, Geoffrey R. Mitchell; Experimentally driven atomistic model of 1,2 polybutadiene. J. Appl. Phys. 7 February 2014; 115 (5): 053505. https://doi.org/10.1063/1.4863950 | |
| dc.identifier.doi | 10.1063/1.4863950 | |
| dc.identifier.issn | 0021-8979 | |
| dc.identifier.issn | 1089-7550 | |
| dc.identifier.uri | http://hdl.handle.net/10400.8/16614 | |
| dc.language.iso | eng | |
| dc.peerreviewed | yes | |
| dc.publisher | AIP Publishing | |
| dc.relation.hasversion | https://pubs.aip.org/aip/jap | |
| dc.relation.ispartof | Journal of Applied Physics | |
| dc.rights.uri | N/A | |
| dc.subject | Neutron scattering | |
| dc.subject | Polybutadienes | |
| dc.subject | Torsional stress | |
| dc.title | Experimentally driven atomistic model of 1,2 polybutadiene | eng |
| dc.type | journal article | |
| dspace.entity.type | Publication | |
| oaire.citation.issue | 5 | |
| oaire.citation.title | The European Physical Journal Applied Physics | |
| oaire.citation.volume | 115 | |
| oaire.version | http://purl.org/coar/version/c_970fb48d4fbd8a85 | |
| person.familyName | Mitchell | |
| person.givenName | Geoffrey | |
| person.identifier | 166356 | |
| person.identifier.ciencia-id | E41A-ABDD-1FC7 | |
| person.identifier.orcid | 0000-0001-7977-7610 | |
| person.identifier.scopus-author-id | 7403103397 | |
| relation.isAuthorOfPublication | 48c8066b-023e-4405-b462-49d28af000d1 | |
| relation.isAuthorOfPublication.latestForDiscovery | 48c8066b-023e-4405-b462-49d28af000d1 |
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