What Are the Limitations of MD Simulations in Catalysis?
Despite their advantages, MD simulations have certain limitations. One major challenge is the timescale of simulations, which is often limited to nanoseconds to microseconds due to computational constraints. Many catalytic reactions occur on longer timescales, making it difficult to capture the complete reaction pathway. Additionally, the accuracy of MD simulations depends on the quality of the force fields used to model interatomic interactions. Inaccurate force fields can lead to erroneous predictions. Moreover, MD simulations require significant computational resources, which can be a limiting factor for large systems.
