What is the Future of MD Simulations in Catalysis?
The future of MD simulations in catalysis looks promising, with advancements in computational power and algorithms paving the way for more accurate and efficient simulations. Emerging techniques like machine learning and quantum computing are expected to further enhance the capabilities of MD simulations, enabling the exploration of even more complex catalytic systems. Additionally, the integration of MD simulations with other computational methods, such as density functional theory (DFT) and continuum modeling, is likely to provide deeper and more holistic insights into catalytic processes.
