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.