Numerical Prediction of the Dynamics of Nanoparticles Embedded in a Liquid Crystalline Solvent

A hierarchical modeling approach has been adopted to examine the structure and dynamics of nanoparticle suspensions in confined liquid crystals. A molecular model and a combination of Monte Carlo and molecular dynamics simulations are used to investigate the defects that arise around the nanoparticles, both at rest and other imposed flow fields, and to explore how such defects influence the aggregation behavior of the particles. The continuum molecular model is solved by resorting to a radial basis function based technique. The validity of the model and our numerical results are established by direct comparison to results of molecular simulations and to experimental mobility data in both the isotropic and nematic phases. The model is then used to examine the response of different types of confinement, surface treatment, and flow field on the aggregation pathways of nanoparticles in liquid crystals.