6533b7d6fe1ef96bd12666f8
RESEARCH PRODUCT
Molecular correlation functions for uniaxial ellipsoids in the isotropic state
Francesco SciortinoCristiano De MicheleRolf SchillingAntonio Scalasubject
Physicshard ellipsoid; isotropic-nematic transition; structureGeometric analysisPHASE-DIAGRAMIsotropyStructure (category theory)General Physics and AstronomyFOS: Physical sciencesState (functional analysis)Condensed Matter - Soft Condensed MatterAtomic packing factorEllipsoidLINEAR-MOLECULESMolecular dynamicsClassical mechanicsNEMATIC TRANSITIONFLUIDSHARD ELLIPSOIDSParticleSoft Condensed Matter (cond-mat.soft)Physical and Theoretical Chemistrydescription
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.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2006-01-01 |