Seminars

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 and machine learning are integrals 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 a developed computational toolset for MOF discovery in quantum optics applications.

Dr. Colón obtained his BS in chemical engineering from the University of Notre Dame in 2009. After graduation, he spent a year at the University of Santiago de Compostela doing research with a Fulbright scholarship. Dr. Colón then joined the Snurr group at Northwestern University, completing his PhD in 2015. His research focused on the computational generation and screening of porous materials for energy applications. He then joined the de Pablo group at the University of Chicago and Argonne National Laboratory as a postdoctoral researcher. His research efforts involved modeling the self-assembly processes of MOFs, understanding ion transport in polymeric systems, and development of software for enhanced sampling techniques. In 2018, Dr. Colón became the Melchor Visiting Assistant professor in the Department of Chemical and Biomolecular Engineering at the University of Notre Dame, where he has been an Assistant Professor since 2019.