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.
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