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Wednesday, July 31
Design of Advanced Polymeric Materials, Can Computer Simulation Help?Monojoy Goswami, The University of Tennessee, Knoxville
Joint Institute for Computational Sciences
1:00 PM — 2:00 PM, Joint Institute for Computational Sciences (JICS), Building 5100, Room 128, JICS Lecture Hall
Contact: Angie Chance (email@example.com), 865-241-0643
AbstractIn this talk, I will give an overview of the theory of polymer self-assembly and dynamics using molecular dynamics simulation. Experimental comparison of the simulation results will give further insight 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. I will show how dispersion can be controlled in a polymer melt. Also, the effect of NP on the polymer chain motion will be shown to follow interesting behaviors. 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. These investigations provide exciting new insight which may be used to direct targeted structures that endow the materials with properties that have tremendous potential in technological applications.