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I will present an overview of our group activity on the computer simulation of polymer self-assembly and dynamics. Coupled with experiments, the simulation results will give further insight of material design, thereby help develop novel materials for future applications. In the first part of the talk, I will discuss about simulating polymer nanocomposites (PNC) behavior and the effect of different parameters on the PNC properties. Dispersion of nanoparticles (NP) is a major challenge in PNC. In the second part, I will discuss the current experimental observations and theoretical calculations devoted towards understanding micro-phase separation in charged block copolymer systems. Results for melt and solution phase morphologies will give insights into the fundamental role of electrostatics in the micro-phase separation of charged block copolymers. In the third part, applications of charged polymers to polymer batteries and solar cells will also be discussed. In this I will also discuss the bridging between different length scales that can be used to develp better materials. |