My research interests include:
General adoption of hydrogen as a vehicular fuel depends on the
ability to store hydrogen on-board at high volumetric and gravimetric
densities, as well as the ability to extract it at rapid rates. Recent
experimental and theoretical studies have identified several new complex
hydrides with thermodynamic properties and material storage capacities
approaching and, in some cases, surpassing the targets set by the U.S.
Department of Energy. However, these materials are known to suffer from
extremely poor hydrogen absorption and desorption kinetics. To determine
the source of the poor kinetics, we will use ab-initio molecular
dynamics (AIMD) to understand the microscopic kinetic processes
involved in hydrogen release, research which has been funded by the DOE
(DE-FG02-07ER46433) and the NSF (CBET- 0730929). We have also begun work to examine the phase diagrams for mixed complex hydride systems
Our calculations will provide an in-depth atomistic picture of
the chemical reactions and diffusion pathways controlling the kinetics
of hydrogen release in some of these new complex hydrides. To fully
explore these systems will require many calculations with hundreds of
atoms for time periods of up to nanoseconds. However, the predictive
power of AIMD comes at a price: to run a system of 150 atoms for 5
picoseconds on 32 2.4 GHz processors requires roughly 5 days; to
simulate a system of 300 atoms for 100 picoseconds would take roughly
800 days. Thus, this class of problem becomes intractable on a small
cluster. Instead, our calculations are run on supercomputers such as the
Argonne National Laboratory Leadership Computing Facility's IBM Blue
Gene/P, Intrepid, and the National Institute for Computational Science's
Cray XT5, Kraken.
I am originally from Plattsburgh, NY; in 2003, I received my BS in Mechanical Engineering from Clarkson University in Potsdam, NY. I received my PhD in Mechanical Engineering in 2008 from Northwestern University in Evanston, IL. The focus of my dissertation was the characterization of defect structures in silicon carbide fusion reactor components. During graduate school, I had the opportunity to work at both Sandia National Laboratories campuses and the Naval Research Laboratory.
As a post-doc in the Wolverton group, I have been working on modeling hydrogen release from hydrogen storage materials using molecular dynamics with interatomic interactions described by density functional theory.