How are Monte Carlo Simulations Applied in Catalysis?
In the context of catalysis, Monte Carlo simulations are employed to model and predict the behavior of catalytic surfaces, reaction mechanisms, and the kinetics of chemical reactions. These simulations can help answer critical questions such as:
How do reactants, intermediates, and products interact with the catalytic surface? What are the energy barriers and pathways for different reaction mechanisms? How does temperature and pressure affect the catalytic activity?
By addressing these questions, Monte Carlo simulations play a crucial role in the rational design and optimization of catalysts.
