PMID: 15244538Jul 13, 2004Paper

Ornstein-Zernike equation and Percus-Yevick theory for molecular crystals

Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics
Michael Ricker, Rolf Schilling

Abstract

We derive the Ornstein-Zernike equation for molecular crystals of axially symmetric particles and apply the Percus-Yevick approximation. The one-particle orientational distribution function rho((1)) (Omega) has a nontrivial dependence on the orientation Omega, in contrast to a liquid, and is needed as an input. Despite some differences, the Ornstein-Zernike equation for molecular crystals has a similar structure as for liquids. We solve both equations numerically for hard ellipsoids of revolution on a simple cubic lattice. Compared to molecular liquids, the orientational correlators in direct and reciprocal space exhibit less structure. However, depending on the lengths a and b of the rotation axis and the perpendicular axes of the ellipsoids, respectively, different behavior is found. For oblate and prolate ellipsoids with b greater, similar 0.35 (in units of the lattice constant), damped oscillations in distinct directions of direct space occur for some of the orientational correlators. They manifest themselves in some of the correlators in reciprocal space as a maximum at the Brillouin zone edge, accompanied by a maximum at the zone center for other correlators. The oscillations indicate alternating orientational fluctuation...Continue Reading

References

Jun 1, 1994·Physical Review. E, Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics·J RamY Singh
Nov 1, 1995·Physical Review. E, Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics·C RennerJ L Barrat
Apr 24, 2002·Physical Review. E, Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics·M Letz, A Latz

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Citations

Aug 11, 2005·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·Michael Ricker, Rolf Schilling
Oct 26, 2005·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·N VeglioG J Cuello

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