| Publikationstyp: | Beitrag in wissenschaftlicher Zeitschrift |
| Art der Begutachtung: | Peer review (Publikation) |
| Titel: | Orientation-translation and orientation-orientation correlations in neopentane plastic crystals : computer simulation |
| Autor/-in: | Depondt, Philippe Breymann, Wolfgang |
| DOI: | 10.1080/00268979600100701 |
| Erschienen in: | Molecular Physics |
| Band(Heft): | 87 |
| Heft: | 5 |
| Seite(n): | 1015 |
| Seiten bis: | 1037 |
| Erscheinungsdatum: | 1996 |
| Verlag / Hrsg. Institution: | Taylor & Francis |
| ISSN: | 0026-8976 1362-3028 |
| Sprache: | Englisch |
| Fachgebiet (DDC): | 530: Physik |
| Zusammenfassung: | The 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. |
| URI: | https://digitalcollection.zhaw.ch/handle/11475/4621 |
| Volltext Version: | Publizierte Version |
| Lizenz (gemäss Verlagsvertrag): | Lizenz gemäss Verlagsvertrag |
| Departement: | School of Engineering |
| Organisationseinheit: | Institut für Datenanalyse und Prozessdesign (IDP) |
| Enthalten in den Sammlungen: | Publikationen School of Engineering |
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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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