Molecular dynamics simulation of liquid benzene is exploited to test the degree of sensitivity of the local structure to the intermolecular potential. Three effective potential models (based on a six Lennard-Jones centres potential) are investigated. The usually admitted picture of a liquid with quasi-crystalline short range molecular arrangement is shown to be very doubtful.Analysis of the crystalline structure predicted by the different interaction potentials indicates a manifest superiority of the only model including a point quadrupole at the centre of the benzene ring.

The structure of liquid benzene / M., Claessens; Ferrario, Mauro; J. P., Ryckaert. - In: MOLECULAR PHYSICS. - ISSN 0026-8976. - STAMPA. - 50:(1983), pp. 217-227. [10.1080/00268978300102291]

The structure of liquid benzene

FERRARIO, Mauro;
1983

Abstract

Molecular dynamics simulation of liquid benzene is exploited to test the degree of sensitivity of the local structure to the intermolecular potential. Three effective potential models (based on a six Lennard-Jones centres potential) are investigated. The usually admitted picture of a liquid with quasi-crystalline short range molecular arrangement is shown to be very doubtful.Analysis of the crystalline structure predicted by the different interaction potentials indicates a manifest superiority of the only model including a point quadrupole at the centre of the benzene ring.
1983
50
217
227
The structure of liquid benzene / M., Claessens; Ferrario, Mauro; J. P., Ryckaert. - In: MOLECULAR PHYSICS. - ISSN 0026-8976. - STAMPA. - 50:(1983), pp. 217-227. [10.1080/00268978300102291]
M., Claessens; Ferrario, Mauro; J. P., Ryckaert
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11380/739845
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