Different scales are integrated using a combination of computational techniques. At the quantum mechanical level, methods such as Density Functional Theory (DFT) are employed to study the electronic structure of catalysts. Molecular dynamics (MD) simulations provide insights into the atomic motion and interactions. For mesoscale phenomena, kinetic Monte Carlo (KMC) and coarse-grained models are used. Finally, computational fluid dynamics (CFD) can be applied at the macroscopic scale to model reactor behavior.
