| Publication type: | Article in scientific journal |
| Type of review: | Peer review (publication) |
| Title: | Orientation-translation and orientation-orientation correlations in neopentane plastic crystals : computer simulation |
| Authors: | Depondt, Philippe Breymann, Wolfgang |
| DOI: | 10.1080/00268979600100701 |
| Published in: | Molecular Physics |
| Volume(Issue): | 87 |
| Issue: | 5 |
| Page(s): | 1015 |
| Pages to: | 1037 |
| Issue Date: | 1996 |
| Publisher / Ed. Institution: | Taylor & Francis |
| ISSN: | 0026-8976 1362-3028 |
| Language: | English |
| Subject (DDC): | 530: Physics |
| Abstract: | 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 |
| Fulltext version: | Published version |
| License (according to publishing contract): | Licence according to publishing contract |
| Departement: | School of Engineering |
| Organisational Unit: | Institute of Data Analysis and Process Design (IDP) |
| Appears in collections: | Publikationen School of Engineering |
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