by Prof. Coray Colina from Penn State University Friday February 12, 2010 at 10;30 am in the Amphitheater- IQ 004 Exploring New Materials for Gas Storage and Separations:Â Molecular Simulations of Polymers of Intrinsic Microporosity Our ability to manipulate matter and predict its physical properties constitutes the driving force for designing tailor-made materials. The performance of these new materials will depend not only on their structure and composition, but also on the physical properties of the media these materials come in contact with. Nowadays, the design of materials is starting to be driven by complementary advances in computational materials science and experimental techniques. Our group is developing computational procedures (closely related with experimental protocols) for understanding the structure of (nanoporous) polymers for use in applications that exploit their surface chemistry, which can range from catalysis, sensors and gas storage to separations, and hence to generate a sufficient knowledge base to develop polymer-based materials with controlled properties at the nano and macroscopic scales. For example, microporous materials are an interesting means of separating, absorbing, and storing gasses. Recent interests in carbon sequestration and hydrogen storage have instigated investigation in the gas adsorption properties of a variety of microporous materials such as zeolites, metal organic frameworks, covalent organic frameworks, activated carbons, and hypercrosslinked polymers. Polymers of Intrinsic Microporosity (PIMs) (effective pore size <2 nm) are a unique gas adsorbing material in that the porosity is derived from the space inefficient packing of the polymer chains and that tuning the monomer characteristics will control the porosity, surface area, and adsorption characteristics. The design of nanostructures optimized for gas storage will require a more fundamental understanding of appropriate structure/property relations obtained from select experiments and simulations. In this talk I will present our recent work in this arena.