ChE Seminar: Navigating the Landscape of Advanced Materials

Details

Yamil J. Colón, Ph.D.
Assistant Professor
Chemical and Biomolecular Engineering
University of Notre Dame

Title: Navigating the Landscape of Advanced Materials

Abstract: The fourth industrial revolution will be facilitated by the discovery of advanced materials that increase the interconnection of technology and human life. One of the main challenges is identifying promising material candidates for a target application given the virtually limitless number of material possibilities. Computer simulations are an integral tool to survey the material landscape and their performance. In this talk, I will present some of our efforts in the context of metal-organic frameworks (MOFs) which are nanoporous, crystalline materials that combine inorganic and organic building blocks. I will first present the use of crystal generation algorithms and molecular simulations for hydrogen storage that led to the discovery of a new high-performance MOF. Active learning and transfer learning algorithms will then be leveraged on the generated datasets to make new predictions at dramatically reduced computational cost, helping navigate the material and thermodynamic conditions required for material performance evaluation. Lastly, I will touch upon the non-traditional application of the developed computational toolset for MOF discovery in quantum optics applications.

Bio: Yamil J. Colón is an Assistant Professor in the department of Chemical and Biomolecular Engineering at the University of Notre Dame. He holds a B.S. in Chemical Engineering (Univ. of Notre Dame, 2009) and a PhD in Chemical Engineering (Northwestern University, 2015). Yamil’sresearch focus is computational molecular modeling and engineering.