What types of simulations are conducted in catalysis?
Several types of simulations are essential in catalysis research:
- Quantum Mechanical Simulations: These include Density Functional Theory (DFT) calculations to study the electronic structure of catalysts. - Molecular Dynamics (MD) Simulations: To understand the motion of atoms and molecules in a system over time. - Kinetic Monte Carlo Simulations: Used for simulating the time evolution of systems with stochastic processes. - Continuum Simulations: These model the macroscopic behavior of catalytic systems, often using Computational Fluid Dynamics (CFD).
