The structure of random packings of freely jointed chains of tangent hard spheres

Nikos Ch Karayiannis; Katerina Foteinopoulou; Manuel Laso

doi:10.1063/1.3117903

The structure of random packings of freely jointed chains of tangent hard spheres

J Chem Phys. 2009 Apr 28;130(16):164908. doi: 10.1063/1.3117903.

Authors

Nikos Ch Karayiannis¹, Katerina Foteinopoulou, Manuel Laso

Affiliation

¹ Institute for Optoelectronics and Microsystems and ETSII, Universidad Politecnica de Madrid, Jose Gutierrez Abascal 2, E-28006 Madrid, Spain.

PMID: 19405631
DOI: 10.1063/1.3117903

Abstract

We analyze the structure of dense random packings of freely jointed chains of tangent hard spheres as a function of concentration (packing density) with particular emphasis placed on the behavior in the vicinity of their maximally random jammed (MRJ) state. Representative configurations over the whole density range are generated through extensive off-lattice Monte Carlo simulations on systems of average chain lengths ranging from N=12 to 1000 hard spheres. Several measures of order are used to quantitatively describe either local structure (sphere arrangements and bonded geometry) or global behavior (chain conformations and statistics). In addition, the employed measures are used to elucidate the effect of connectivity on structure, by comparing monatomic and chain assemblies of hard spheres at the MRJ state.