Multi-component nanomaterials consist of constituents (e.g., solvent, polymer chains, clay platelets, graphene sheets) with different shapes and sizes with their own interaction characteristics. Relaxation and dynamics of these constitutive units is critical in their self- and directed assembly in designing composites or functionalized nanoparticles. It is not feasible to incorporate all details (from atomic scale) adequately in computational modeling of polymers, proteins, and nano-scale materials in order to understand observable properties at desirable length scales (both spatial and temporal). Therefore, coarse-graining is almost unavoidable in large-scale computer simulation modeling. In recent years, we have used coarse-grained methods to understand a number of self- and directed assembly processes. A discrete lattice is used as a host space and a bond-fluctuation description is used to represent constituents (e.g. particles, chains, sheets) with ample degrees of freedom. Phenomenological interactions are used with input from all-atom MD studies in our MC simulations.  We investigate polymer-clay nanocomposites (intercalation, dispersion, and distribution of clay layer in solvent and polymer matrix), peptides (e.g. M1, P1, P2) and their binding to specific substrates (clay platelets, graphene sheets). We examine a number of local and global physical quantities to understand structure and dynamics of such systems some of which will be presented in this talk.

Multiscale coarse-grained modeling: Self-organizing polymers and peptides in nanomaterials

244th National Meeting (2012)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.