We perform event-driven molecular dynamics simulations of a system composed by uniaxial hard ellipsoids for different values of the aspect ratio and packing fraction. We compare the molecular orientational-dependent structure factors previously calculated within the Percus-Yevick approximation with the numerical results. The agreement between theoretical and numerical results is rather satisfactory. We also show that, for specific orientational quantities, the molecular structure factors are sensitive to the particle shape and can be used to distinguish prolate from oblate ellipsoids. A first order theoretical expansion around the spherical shape and a geometrical analysis of the configurations confirms and explains such an observation.

Molecular correlation functions for uniaxial ellipsoids in the isotropic state / DE MICHELE, Cristiano; Antonio, Scala; Rolf, Schilling; Sciortino, Francesco. - In: THE JOURNAL OF CHEMICAL PHYSICS. - ISSN 0021-9606. - STAMPA. - 124:10(2006), pp. 104509-104509-10. [10.1063/1.2176679]

Molecular correlation functions for uniaxial ellipsoids in the isotropic state

DE MICHELE, CRISTIANO;SCIORTINO, Francesco
2006

Abstract

We perform event-driven molecular dynamics simulations of a system composed by uniaxial hard ellipsoids for different values of the aspect ratio and packing fraction. We compare the molecular orientational-dependent structure factors previously calculated within the Percus-Yevick approximation with the numerical results. The agreement between theoretical and numerical results is rather satisfactory. We also show that, for specific orientational quantities, the molecular structure factors are sensitive to the particle shape and can be used to distinguish prolate from oblate ellipsoids. A first order theoretical expansion around the spherical shape and a geometrical analysis of the configurations confirms and explains such an observation.
2006
hard ellipsoid; isotropic-nematic transition; structure
01 Pubblicazione su rivista::01a Articolo in rivista
Molecular correlation functions for uniaxial ellipsoids in the isotropic state / DE MICHELE, Cristiano; Antonio, Scala; Rolf, Schilling; Sciortino, Francesco. - In: THE JOURNAL OF CHEMICAL PHYSICS. - ISSN 0021-9606. - STAMPA. - 124:10(2006), pp. 104509-104509-10. [10.1063/1.2176679]
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11573/362490
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