The different scales involved in multi-scale modeling of catalysis can be categorized as:
Electronic Scale: This involves quantum mechanical calculations to understand electronic structures and reaction pathways. Molecular Scale: At this level, molecular dynamics simulations provide insights into the behavior of molecules on catalyst surfaces. Mesoscopic Scale: This involves kinetic Monte Carlo simulations to study the collective behavior of molecules and the formation of surface patterns. Macroscopic Scale: This scale incorporates reactor models and computational fluid dynamics to simulate the overall catalytic process.
