What are the Challenges in MD Simulations for Catalysis?
Despite their utility, MD simulations face several challenges in the context of catalysis:
1. Time and Length Scales: Catalytic processes often occur over long time scales (milliseconds to seconds) and involve large systems, making them computationally expensive to simulate. 2. Force Field Accuracy: Developing accurate force fields for complex catalytic systems, especially those involving metal surfaces, can be difficult. 3. Surface Reactions: Simulating reactions at surfaces requires specialized techniques to accurately model the interaction between gas-phase molecules and the solid catalyst. 4. Thermal and Quantum Effects: Capturing the effects of temperature and quantum phenomena, such as tunneling, requires advanced methodologies beyond classical MD.
