What are the Challenges in Numerical Simulation of Catalysis?
Despite its advantages, numerical simulation in catalysis faces several challenges:
Computational Cost: High-level simulations, such as DFT or MD, can be computationally expensive and time-consuming. Model Accuracy: Developing accurate models that can reliably predict real-world behavior is challenging, particularly for complex catalytic systems. Parameter Uncertainty: Uncertainties in the parameters used in the models can lead to significant errors in the simulation results. Scale Bridging: Bridging different scales, from the atomic level to the reactor level, remains a complex task.
