Statistical characterization of microstructure of packings of polydisperse hard cubes.

Polydisperse packings of cubic particles arise in several important problems. Examples include zeolite microcubes that represent catalytic materials, fluidization of such microcubes in catalytic reactors, fabrication of new classes of porous materials with precise control of their morphology, and several others. We present the results of detailed and extensive simulation and microstructural characterization of packings of nonoverlapping polydisperse cubic particles. The packings are generated via a modified random sequential-addition algorithm. Two probability density functions (PDFs) for the particle-size distribution, the Schulz and log-normal PDFs, are used. The packings are analyzed, and their random close-packing density is computed as a function of the parameters of the two PDFs. The maximum packing fraction for the highest degree of polydispersivity is estimated to be about 0.81, much higher than 0.57 for the monodisperse packings. In addition, a variety of microstructural descriptors have been calculated and analyzed. In particular, we show that (i) an approximate analytical expression for the structure factor of Percus-Yevick fluids of polydisperse hard spheres with the Schulz PDF also predicts all the qualitative features of the structure factor of the packings that we study; (ii) as the packings become more polydisperse, their behavior resembles increasingly that of an ideal system-"ideal gas"-with little or no correlations; and (iii) the mean survival time and mean relaxation time of a diffusing species in the packings increase with increasing degrees of polydispersivity.