Supercomputers perform a variety of simulations critical to catalysis research:
1. Density Functional Theory (DFT): Used to investigate the electronic structure of molecules. 2. Molecular Dynamics (MD): Simulates the physical movements of atoms and molecules. 3. Quantum Mechanics/Molecular Mechanics (QM/MM): Combines quantum mechanical and molecular mechanical models to study complex systems. 4. Kinetic Monte Carlo (KMC): Simulates the time evolution of processes governed by reaction kinetics.
These simulations help in understanding reaction mechanisms, predicting reaction outcomes, and designing new catalysts.
