What Are the Future Directions for MD Simulations in Catalysis?
The future of MD simulations in catalysis is promising, with ongoing advancements in computational power and algorithm development. One key area of focus is the extension of simulation timescales to capture slow catalytic processes. Enhanced sampling techniques, such as metadynamics and accelerated MD, are being developed to address this challenge. Another important direction is the integration of machine learning with MD simulations to improve force field accuracy and predict reaction pathways more efficiently. As these technologies continue to evolve, MD simulations will become an even more powerful tool for designing next-generation catalysts.
