Discovering Tunable Materials with Unprecedented Properties via High-Throughput Quantum Chemistry
Speaker: Andrew S. Rosen, Miller Research Fellow
University of California, Berkeley
Host: Michael Shirts
Thursday, Feb. 16, 2023 - 2:45 p.m., JSCBB A108
Seminar Abstract
The solutions to many of society’s most pressing problems rely on the discovery of materials with unprecedented physical and chemical properties that are tailored to an application of interest. Typically, it is not a matter of incremental improvements over existing technologies; rather, there is often an urgent need to identify new kinds of materials altogether. The conventional trial-and-error approach of experimental materials discovery, however, can be extremely time-consuming and may not identify truly top-performing candidates, particularly when they exist beyond the limits of our current chemical intuition.
In this talk, I will discuss how quantum chemistry, high-throughput computing and machine learning can help guide experiments and accelerate the discovery of novel materials to address a variety of global challenges relevant to the field of chemical engineering. To demonstrate the impact and versatility of this approach, I will highlight how a novel computational screening platform that I developed can drastically accelerate the discovery of porous framework solids for heterogeneous catalysis, industrial gas separations and next-generation (opto)electronic devices as it relates to the more sustainable production of valuable chemical products. With advances in data science in mind, I will also discuss my recent work building upon the Materials Project — a publicly accessible database of computed physicochemical properties for over 100,000 solid-state materials — and how such a resource can aid both theorists and experimentalists in the design of materials with targeted electronic properties. Overall, this work demonstrates how high-throughput virtual screening methods rooted in the fundamental principles of quantum mechanics have set the stage for autonomous materials discovery platforms of the future.
Biosketch
Andrew Rosen is a Miller Research Fellow at the University of California, Berkeley where his research has focused on uncovering unique electronic structure properties in solid-state materials as part of the Materials Project team led by Professor Kristin Persson. Andrew earned his PhD in chemical engineering at Northwestern University where he studied redox processes in metal – organic frameworks in the groups of Professor Randall Snurr and Professor Justin Notestein. Beyond his current role as a Miller Fellow, Andrew has been named a CAS Future Leader by the American Chemical Society, a National Defense Science and Engineering Graduate Fellow, a Ryan Fellow of the International Institute for Nanotechnology and a Presidential Fellow of Northwestern University. Andrew is also particularly passionate about accessible and equitable education in engineering; he has received several teaching and mentorship awards in this area, and his STEM education website “Rosen Review” has been viewed over a million times with visitors from 190 countries around the world.