What are the Types of Numerical Simulations Used in Catalysis?
Several types of numerical simulations are commonly used in catalysis:
Kinetic Monte Carlo (KMC) Simulations: These are used to model the time evolution of catalytic reactions, particularly those involving surface reactions. Density Functional Theory (DFT): DFT calculations are employed to study the electronic structure of catalytic materials and to predict their reactivity. Molecular Dynamics (MD) Simulations: MD simulations are used to study the motion of atoms and molecules in a catalytic system over time. Computational Fluid Dynamics (CFD): CFD is used to model the flow of fluids in catalytic reactors, helping to optimize reactor design and operation. Microkinetic Modeling: This involves the use of detailed kinetic models to describe the rates of elementary steps in a catalytic reaction mechanism.
