REMINDER -- Purdue University School of Chemical Engineering Faculty Candidate SEMINAR Dr. Chrysanthos Gounaris Princeton University "Microporous Materials Informatics: Computer Algorithms to Elucidate Structure-Function Relationships" Thursday, March 7, 2013 9:00-10:30 a.m. FRNY 3059 Abstract: Due to their shape-selective properties, microporous materials are being routinely utilized for separations and catalysis applications. Zeolites, a notable example, have evolved to a market in excess of $2 billion per year, and the recent research attention to metal-organic frameworks is expected to lead to additional commercial applications. With the hundreds of distinct structures that have now been synthesized, as well as the millions that have been hypothesized, the selection space for adsorbent materials has become too big to explore thoroughly via experimental techniques. To that end, robust computational frameworks are required to swiftly analyze structures and perform high-throughput screening of large databases in order to identify the most promising candidate materials for a given application. In this seminar, we will discuss innovative modeling approaches and the use of well-established computer algorithms, such as nonlinear optimization solvers among others, to characterize microporous materials and identify their functionality. We will start by demonstrating our characterization frameworks, ZEOMICS and MOFomics, which geometrically describe the three-dimensional porous networks of such materials. We will then address gas separations applications of industrial interest (e.g., air separation, carbon capture from flue gas) and predict the most promising materials to achieve selectivity. Next, we will focus on catalytic selectivity and demonstrate the ability of microporous materials to preferentially produce certain products over others as well as their ability to induce certain reaction pathways within a larger reaction network. Finally, we will discuss current research efforts to elucidate the diffusion anisotropy of microporous materials, as well as present interesting open questions in the area.