Simulation and modeling are essential tools in the study and optimization of catalytic processes, allowing researchers to predict and analyze the behavior of catalysts and reactors under various conditions. This session will cover the latest advancements in simulation and modeling techniques, including molecular dynamics, quantum mechanics, and computational fluid dynamics (CFD). Key topics will include the development and validation of models for catalytic reactions, the use of simulation tools to optimize catalyst design and reactor performance, and the integration of modeling with experimental data. Attendees will gain insights into the practical applications of simulation and modeling in catalysis, and how these tools can drive innovation and efficiency in catalytic processes. The session aims to highlight the role of simulation and modeling in advancing our understanding of catalysis and guiding the development of next-generation catalytic technologies.