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MEMS Seminar: The Fascinating World of Metal Organic Frameworks: Modeling and Application

Duke Mechanical Engineering & Materials Science
Wednesday, February 28, 2018
12:00 pm - 1:00 pm
Professor Timo Thonhauser

In this seminar, I will start out by giving a general introduction to metal organic framework (MOF) materials, explaining their extreme versatility and thus the tremendous interest in them in physics, chemistry, and materials science. I will then outline the difficulties in reliably modeling interactions of MOFs with small molecules, which are often governed by weak van der Waals forces. These interactions are not easily captured by common electronic structure modeling techniques, including widely used approximations within density functional theory (DFT). I will then focus on the details of vdW-DF, a non-local exchange-correlation functional that includes van der Waals interactions in a seamless fashion, sketching its history and derivation. Finally, I will present results for vdW-DF simulations for a wide variety of processes in MOFs, reaching from gas storage and sequestration to catalysis and photoluminescence.

Dr. Thonhauser received his PhD in solid-state physics from the Institute for Theoretical Physics, Karl-Franzens-Universität Graz, Austria in 2001. He subsequently held postdoctoral research positions in the Department of Physics at The Pennsylvania State University and Rutgers University. In 2008, Dr. Thonhauser joined the faculty in the Physics Department at Wake Forest University

Lunch will be served at 11:30 am.

Contact: Brandy Oldham