Catalysis

To elucidate the reaction mechanisms and kinetic of reactions few of our faculty use computations tools such as quantum chemical ab-initio calculations, density functional theory (DFT) calculations, classical kinetic pathway modeling and stochastic population balances. Some applications include micro-kinetic modeling, complex transformations in oxidation and pyrolysis, gas hydration nucleation and growth, and nanoparticle formation in microheterogeneous dispersed media. Coarse grained MD simulations and mesoscale simulations are used to fill the gap between the accessible scales in simulations and experiments. On a larger scale, computations using gradient based transport methods are used to learn about CO2 capture processes and electrochemical storage.