Multiscale modelling of nanostructured soft materials

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The focus of my research is to increase our understanding of hybrid mixtures of liquid crystals, nanoparticles, and polymers and to aid the development of novel applications for these complex systems. The objectives are the following: (1) to study the effect of strong confinement and surface wetting on the non-equilibrium dynamics of polymers; (2) to gain insight into the interplay between liquid crystalline order, interface shape, and the self-organization of colloidal particles immersed in a liquid crystal; and (3) to learn how the ordering of nanofibers mixed into a polymer melt induces local order in the polymer matrix surrounding the fibers. The delicate balance of interactions at the microscale in these systems leads to a fragile set of emergent states. As a result, by studying these hybrid materials we hope to achieve a more complete understanding of the consequences of disorder, frustration, and out-of-equilibrium behavior. To reach these goals, we will simulate these systems using multi-scale computational models whose functional form and constitutive coefficients will be based primarily on experimentally realizable systems. Immersing objects in a liquid crystal or polymer melt creates competition between the orientational order (or disorder) of the matrix and the preferred ordering at the surface of the colloidal inclusion. We will use simulations to characterize the behaviour of immersed objects, whether confined polymers in solution, or inclusions in a liquid crystal or polymer melt. These simulations will help us to identify both the origin of the observed physical phenomena and guide the design of materials and devices that exploit these effects. The long-term goals of my research are two-fold. First, we wish to use our findings to design and manipulate interactions between nano-particles, liquid crystals, and polymers to create novel nanostructured materials with desirable properties. Second, we hope to acquire knowledge for designing more effective analysis tools for microrheology and the manipulation of single molecules (like DNA) in nanofluidic devices.