Mesophase behavior and rheology of polyhedral particles

Translational and orientational excluded volume fields can guide assembly of particles with anisotropic shape to diverse morphologies. A roadmap elucidating correlations between phase behavior and particle shape may help devising efficient strategies for self-assembly of desired nanocrystal superlattices. To explore these complex correlations we performed detailed Monte Carlo simulations of six convex multi-faceted shapes belonging to the diverse class of space-filling polyhedrons. Simulations predict formation of various novel liquid-crystalline and plastic-crystalline phases at intermediate volume fractions. By correlating these findings with particle anisotropy and order of rotational symmetry, simple guidelines for predicting phase behavior of polyhedral particles are proposed. Moreover, detailed analysis of the structures of mesophases reveals importance of dynamical order in defining these phases and preliminary information about kinetics of these transitions is also obtained. Finally, to elucidate the effect of particle shape anisotropy on rheology, preliminary results will be reported from non equilibrium molecular dynamics simulations of the isotropic and cubatic(LC) phase of cuboidal particles.