(147e) Molecular Modeling of Polymeric Systems

In this talk, I will present the results of three exciting opportunities to comprehensively investigate nano- materials through the use of molecular simulations. Tailoring and optimization of these materials in- clude: 1) shape-directed packing of rigid 2D-like polymer chains (PIM-TMN-Trip), that provides ul- trapermable polymers with highly interconnected micropores facilitating rapid and selective gas transport of polymers, 2) ultra-thin molecular layer-by-layer polyamide membranes which can play a crucial role in the design and understanding of the next generation of reverse osmosis membranes, and 3) bio-conjugates, protein-polymer systems, which will benefit from a predictive knowledge of how an attached polymer will interact with a protein and its environment.
In all cases, it is anticipated that experimentalists will avoid the peril of performing a large number of difficult synthetic chemistry that would result in no enhancement of the target property. Concurrent to the above goals, is the generation of large-data sets and the extraction of critical information from that data (e.g., structure factors to understand the intrinsic correlations between structure and properties/ behavior) to catalyze materials breakthroughs.