Purdue University School of Chemical Engineering FACULTY CANDIDATE SEMINAR Christopher E. Wilmer Northwestern University, Evanston, IL "Algorithmic Exploration of 'Building-Block' Chemistry: Rapid Discovery of Optimal Gas Storage and Separations Materials" Thursday, February 14, 2013 9:00-10:15 a.m. FRNY 3059 Abstract: In the last decade a wealth of novel materials has been synthesized through what has come to be called "modular" or "building-block" chemistry. This new approach leverages the self-assembly of rigid molecular building blocks that only connect in very specific orientations and stoichiometries. The resulting assemblies are constrained into discrete geometries (e.g., polyhedra, tubes, spheres) or crystalline structures (e.g., metal-organic frameworks (MOFs)). A remarkable feature of building-block chemistry is that the products are typically monodisperse, and their geometry can be predicted a priori. Due to this predictability and the abundance of known building blocks (drawn from the vast organic chemistry literature), the field of MOFs alone, which are promising materials for storing and separating gases, has reported thousands of novel structures in the past few years. While these numerous reports showcase the success of the building-block approach, they also belie the underlying combinatorial difficulty of finding the best material for a given application. Clearly, trying to find the best MOF by experimental trial and error, out of the millions of possibilities, is impractical and inefficient at best. In this seminar, I will present recently developed algorithms that systematically generate all of the hypothetical MOFs that could be made from a library of building blocks. We generated over 150,000 novel MOF structures and simulated their gas adsorption via molecular simulations on supercomputers. In addition to rapidly discovering promising MOFs, we found previously unidentified structure-property relationships that could only have been recognized by taking a global view of MOF structures. Working with synthetic chemists, we synthesized some MOFs identified in silico and found that their measured gas adsorption agreed well with the simulations. Our database of MOFs is publicly available online (hmofs.northwestern.edu), and the following Youtube video (http://youtu.be/QaKSekjAnqY) provides a short (and entertaining!) summary of the research I will discuss. Bio: Chris Wilmer is a graduate student in Prof. Randall Q. Snurr's research group at Northwestern University. He was born in Canada to Polish parents who immigrated to Canada shortly before Poland went under martial law in 1981. Spurred by nanotechnology-driven visions of the future penned by writers Erik Drexler and Ray Kurzweil, Chris acquired a B.A.Sc. degree from the University of Toronto's Engineering Science - Nanoengineering program. Coming to the United States to pursue a Ph.D. in chemical engineering, he took an interest in the American way of developing new technologies - through entrepreneurship. He has co-founded a spin-out company, NuMat Technologies, based on his doctoral research. NuMat has won over $1.2 million in prizes, has been featured in Fortune magazine, and was recently invited to the White House to present its business plan. In addition, Chris has personally won multiple innovation awards, which led to being recognized as a "top solver" by InnoCentive, and more recently, being named to the Forbes Top 30-Under-30 list in Energy Innovation. His research on the computational design of porous materials has been featured on the covers of the journals Energy & Environmental Science, Chemical Science, and Nature Chemistry, and he is the latest recipient of the AIChE COMSEF award for outstanding graduate research in computational molecular science and engineering.