CBE Seminar - JR Schmidt

Professor, Department of Chemistry, University of Wisconsin - Madison

All dates for this event occur in the past.

130 CBEC
130 CBEC
151 W Woodruff Ave
Columbus, OH 43210
United States

Predictive Molecular Simulations of Metal-Organic Frameworks

Abstract

Metal-organic frameworks (MOFs) are crystalline nano-porous materials with exciting applications in gas adsorption, separations, and catalysis. The vast chemical and topological diversity of MOFs implies a tremendous potential for the design of MOFs with desirable properties tuned for targeted applications. Via the development of "first principles" force fields, I will illustrate how molecular simulations can be used to predictively model gas adsorption in MOFs, thus assisting in the identification and optimization of MOFs; these "physically-motivated” force fields can also be applied to a number of other interesting chemical systems, including ionic liquids. Yet synthesis of the as-identified MOFs presents additional challenge involving the nucleation and growth of the porous crystalline MOFs, often involving extensive trial and error. Addressing this challenge, recent advances in molecular simulations techniques have allowed us to model the nature of the MOF-solution interface, including the nucleation and growth of weakly soluble crystals (such as MOFs).

Bio

J. R. Schmidt is a Professor of Chemistry at the University of Wisconsin, Madison, and a member of the Theoretical Chemistry Institute. He earned his B.S. from Hope College in 2001, and a Ph.D. in Physical Chemistry from the University of Wisconsin (with Jim Skinner) in 2006, focusing on simulations of the dynamics and non-linear spectroscopy of aqueous solutions. After postdoctoral work at Yale (with John Tully), he returned to UW in 2008, becoming an Associate Professor in 2015. Prof. Schmidt's research interests include developing accurate, first-principles force fields, nano-porous materials, and computational heterogeneous catalysis.

 

Category: Seminar