Atomistic Modeling: "There's Plenty of Room at the Bottom*"

Prof.Karl Johnson
Center for Simulation & Modeling
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Our group tackles fundamental problems over a wide range of subject areas using state-of-the-art atomistic modeling methods. Current projects include CO2 capture through the following methods: (1) Selective adsorption in metal organic frameworks(MOFs). (2) Catalytic nanoparticles on amorphous supports. (3) Multiscale modeling proton-exchange membrane(PEM) based fuel cells. (4) Hydrogen storage in metal hydrides. (4) Absorption into ionic liquids, including ionic liquids that react chemically with CO2. (5) Physical absorption of CO2 into liquid sorbents. (6) Chemical capture involving carbamate forming amines. (7) Solid-state reactions involving carbonates and bicarbonates.

Tools we use in our studies include Kohn-Sham density functional theory, first principles quantum mechanics methods, classical equilibrium and non-equilibrium molecular dynamics, and Monte Carlo simulation techniques.

*The quote "There's Plenty of Room at the Bottom" comes from the title of a talk given by R.P. Feynman, December 1959, laying out the foundational vision for what we now call "nanotechnology"