A Simulation Approach to the Thermodynamics and Dynamics of Self-Assembled Mesophases of Multi-Faceted and Multi-Lobed Particles

Recent advances in colloidal chemistry have made possible synthesis of a

great variety of nanoparticle shapes. Hence, it is of great interest to predict the

various morphologies they can form and to acquire a general understanding of how to control their directed self assembly via changes of geometric features (like shape and

aspect ratio). We have attempted to get a clearer picture of the conditions at which different types of mesophase can form by performing isothermal-isobaric Monte Carlo simulations on particles belonging to different symmetry groups. Furthermore, we studied the rheological properties of ordered phases formed by anisotropic, multi-lobed particles using Non-Equilibrium Molecular Dynamics and microheology simulations and compared these results with those for isotropic phases. These dynamic simulations provide a means to probe the mechanism by which defects motion and flow pattern are

coupled.