What are the Future Trends in Numerical Simulation for Catalysis?
The future of numerical simulation in catalysis looks promising with several emerging trends:
Machine Learning: Incorporating machine learning algorithms to predict catalytic behavior and optimize reaction conditions. Multiscale Modeling: Developing integrated models that can seamlessly bridge different scales, from the molecular to the reactor level. High-Throughput Simulations: Performing high-throughput simulations to rapidly screen large libraries of catalytic materials. Quantum Computing: Leveraging quantum computing to solve complex quantum mechanical problems that are intractable with classical computers.
