You’re invited to a seminar by Michelle Johannes, Head of the Center for Computational Material Science at at the Naval Research Laboratory (NRL), entitled “Design and optimization of energy materials through computational analysis.” The talk will occur in Maryland Hall room 110 at 3pm on Wednesday, November 5.
Abstract: Design and optimization of energy materials through computational analysis
Although batteries and fuel cells are generally considered electrochemical systems, a surprising amount of their performance stems from the physics of the materials that make up their basic components: anode, cathode and electrolyte. Ionic conduction, electronic conductivity, chemical stability and voltage can all be traced back to intrinsic materials properties which are governed by fundamental physics, and specifically by the quantum mechanical properties of their electronic structure. In this talk, I will discuss how computational simulation (mainly DFT) can be used to gauge how these microscopic and atomistic properties of materials enhance or detract from the macroscopic performance in an electrochemical environment.
I will show how voltage and chemical stability can be gauged computationally and how this can aid in the design of new materials according to specification: safety, power or cost. I will address some nanoscale concerns in terms of safety vs. performance. Finally, I will talk about how some relatively recent advances in computation, spurred by machine learning, have allowed for calculations at experimentally relevant length and time scales. I will demonstrate how this has already aided in the development of solid acid fuel cell materials.
Bio: Michelle Johannes
Michelle Johannes received her Ph.D in computational physics in 2003 from the University of California at Davis. She spent 1.5 years as a National Research Council postdoctoral fellow at the Naval Research Laboratory (NRL) where she subsequently took a position as a Research Physicist. She currently serves as Head of the Center for Computational Material Science at NRL where she continues her work on battery and fuel cell materials, magnetism, superconductivity, and quantum materials. Dr. Johannes has won the NRL Berman Award for best publication five times and was named the NRL Sigma Xi Young Researcher in 2011. She became a fellow of the American Physical Society in 2012. One of her papers is among the top ten most cited papers in NRL history. She has an h-index of 27 and over 3500 total citations. She was recently elected to the Academic All-American Hall of Fame.