What are the key applications of supercomputers in catalysis?
Supercomputers are applied in various aspects of catalysis, including:
Density Functional Theory (DFT) calculations to study electronic structures and reaction mechanisms. Molecular dynamics simulations to investigate the behavior of catalysts under different conditions. Kinetic modeling to predict the rates of catalytic reactions and identify rate-limiting steps. Machine learning and artificial intelligence methods to design novel catalysts and optimize existing ones.
