Rationale Design of Polymeric Materials for Biological and Energy Applications using Multisclae Simulation Methods

Two broad areas are investigated in this poster: (i) Self-assembly of Methylcellulose in Solution: We employ coarse-grained molecular dynamics simulations to show that the current theories of stacked toroid model for fibril formation is valid only at certain polymer concentrations. Rather, we showed the existence of a nucleation mechanism and the importance of conformational fluctuations for systems containing randomly coiled chains. We also show how the conformational and structural characteristics change with grafting the backbone with flexible polymers; (ii) Polyelectrolyte Complexation: We utilize implicit solvent coarse-grained molecular dynamics to probe the influence of charge sequence along the polymer backbone, on their adsorption efficacy onto grafted polyelectrolytes. Our work show that adsorption is strongest when both the grafted and the free polyelectrolyte in the solution possess a block charge sequence architecture and is weakest when both the grafted and the free polyelectrolyte possess an alternating architecture. We then showed that the sequence dependence on adsorption efficacy is enthalpic in nature and not entropic. We also show the effect of influence of charge sequence on polydisperse polyelectrolytes.