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| Titel: |
Molecular dynamics simulation of the plastic phase; a model for SF6 |
| Auteur: |
Pawley, G. S. |
| Verschenen in: |
Molecular physics |
| Paginering: | Jaargang 43 (1981) nr. 6 pagina's 1321-1330 |
| Jaar: |
1981-08-20 |
| Inhoud: |
A model for simulating the condensed phase of SF6 is developed, using a potential function which is satisfactory in lattice statics and which gives, as required, an unstable performance in lattice dynamics. A sample of 54 molecules is used, in which the molecular motion is restricted to angular displacements only. Molecular orientation is described by the quaternion formulation, into which the molecular symmetry operations are worked. The quaternion parameters are altered whenever a molecule reorients on its site, and a record is kept of every such event. The extra energy associated with molecular reorientation is normally passed on to a nearest neighbour which may then undergo a rotation, more often about a perpendicular axis. This cooperative motion is described using a topological diagram. Future calculations on the DAP are suggested. |
| Uitgever: |
Taylor & Francis |
| Bronbestand: |
Elektronische Wetenschappelijke Tijdschriften |
Details van artikel 14 van 24 gevonden artikelen
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