How Can Computational Tools Aid in Understanding System Dynamics?
Computational tools such as molecular dynamics simulations, density functional theory (DFT), and kinetic Monte Carlo (kMC) simulations are invaluable in studying system dynamics. These tools allow researchers to model complex catalytic processes at the atomic and molecular levels, providing insights into reaction pathways, intermediate species, and energy barriers. Additionally, computational fluid dynamics (CFD) can be used to model the macroscopic behavior of catalytic reactors, helping to optimize reactor design and operation.
