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Atomistic Modeling:
"There's Plenty of Room at the Bottom*"
Johnson Group University of Pittsburgh Swanson School of Engineering Deptment of Chemical & Petroleum Engineering
 
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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 nanoporous materials such as metal organic frameworks. (2) Absorption into ionic liquids, including ionic liquids that react chemically with CO2. (3) Physical absorption of CO2 into liquid sorbents. (4) Chemical capture involving carbamate forming amines. (5) Solid-state reactions involving carbonates and bicarbonates.

We are also studying chemical reduction of CO2 in functionalized catalytic metal organic frameworks. Our work on CO2 capture and reuse is sponsored by the National Energy Technology Laboratory, the National Science Foundation, and by the Department of Engery, Basic Energy Sciences.

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"