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dc.contributor.authorDepondt, Philippe-
dc.contributor.authorBreymann, Wolfgang-
dc.date.accessioned2018-04-03T13:27:52Z-
dc.date.available2018-04-03T13:27:52Z-
dc.date.issued1996-
dc.identifier.issn0026-8976de_CH
dc.identifier.issn1362-3028de_CH
dc.identifier.urihttps://digitalcollection.zhaw.ch/handle/11475/4621-
dc.description.abstractThe dynamics of orientationally disordered crystals, such as neopentane C(CH3)4, couple translational and orientational variables in a complex way. From the results of a molecular dynamics simulation of the orientationally disordered phase of neopentane, simple geometrical methods are used to define functions that can be displayed on a two-dimensional surface and yield practical information, and from these are obtained the single-molecule orientation-translation coupling, the coupling between the translation of a molecule and the orientation of one of its neighbours, and the orientation-orientation coupling of two neighbouring molecules. The single-molecule orientation-translation term, although weak, is consistent with experimental results. A distinct orientation-orientation coupling is visible when a C-C bond of one molecule points at a neighbouring molecule, while a bond of that neighbour points away from the former. Isotropy around the connecting vector tends to disqualify pseudospin-type models for neopentane. The most salient feature, however, is the strong two-molecule orientation-translation correlation, which confirms the motion of one molecule when a C-C bond of one of its neighbours points in its direction; up to now this was only inferred from partial experimental data. Predictions are made for the type of information that is likely to be obtained from neutron diffuse scattering.de_CH
dc.language.isoende_CH
dc.publisherTaylor & Francisde_CH
dc.relation.ispartofMolecular Physicsde_CH
dc.rightsLicence according to publishing contractde_CH
dc.subject.ddc530: Physikde_CH
dc.titleOrientation-translation and orientation-orientation correlations in neopentane plastic crystals : computer simulationde_CH
dc.typeBeitrag in wissenschaftlicher Zeitschriftde_CH
dcterms.typeTextde_CH
zhaw.departementSchool of Engineeringde_CH
zhaw.organisationalunitInstitut für Datenanalyse und Prozessdesign (IDP)de_CH
dc.identifier.doi10.1080/00268979600100701de_CH
zhaw.funding.euNode_CH
zhaw.issue5de_CH
zhaw.originated.zhawYesde_CH
zhaw.pages.end1037de_CH
zhaw.pages.start1015de_CH
zhaw.publication.statuspublishedVersionde_CH
zhaw.volume87de_CH
zhaw.publication.reviewPeer review (Publikation)de_CH
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Depondt, P., & Breymann, W. (1996). Orientation-translation and orientation-orientation correlations in neopentane plastic crystals : computer simulation. Molecular Physics, 87(5), 1015–1037. https://doi.org/10.1080/00268979600100701
Depondt, P. and Breymann, W. (1996) ‘Orientation-translation and orientation-orientation correlations in neopentane plastic crystals : computer simulation’, Molecular Physics, 87(5), pp. 1015–1037. Available at: https://doi.org/10.1080/00268979600100701.
P. Depondt and W. Breymann, “Orientation-translation and orientation-orientation correlations in neopentane plastic crystals : computer simulation,” Molecular Physics, vol. 87, no. 5, pp. 1015–1037, 1996, doi: 10.1080/00268979600100701.
DEPONDT, Philippe und Wolfgang BREYMANN, 1996. Orientation-translation and orientation-orientation correlations in neopentane plastic crystals : computer simulation. Molecular Physics. 1996. Bd. 87, Nr. 5, S. 1015–1037. DOI 10.1080/00268979600100701
Depondt, Philippe, and Wolfgang Breymann. 1996. “Orientation-Translation and Orientation-Orientation Correlations in Neopentane Plastic Crystals : Computer Simulation.” Molecular Physics 87 (5): 1015–37. https://doi.org/10.1080/00268979600100701.
Depondt, Philippe, and Wolfgang Breymann. “Orientation-Translation and Orientation-Orientation Correlations in Neopentane Plastic Crystals : Computer Simulation.” Molecular Physics, vol. 87, no. 5, 1996, pp. 1015–37, https://doi.org/10.1080/00268979600100701.


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