Despite its advantages, MD also faces several challenges in catalysis research:
Computational Cost: High accuracy MD simulations require significant computational resources, especially for large systems or long simulation times. Force Field Accuracy: The reliability of MD simulations depends on the accuracy of the force fields used to model interatomic interactions. Developing accurate force fields for catalytic systems can be challenging. Time Scale Limitations: MD simulations are generally limited to nanosecond to microsecond timescales, which may not be sufficient for some catalytic processes that occur over longer periods.
