Despite their strengths, KMC simulations also have limitations. One of the main challenges is the need for accurate input data, particularly the rate constants for each event. These can be difficult to obtain and may require extensive experimental or computational effort. Additionally, KMC simulations can be computationally intensive, especially for large systems or long simulation times.
Another limitation is that KMC simulations are inherently stochastic, meaning that multiple runs may be needed to obtain statistically significant results. This can add to the computational cost and complexity of the analysis.
