Application of the clustering method in molecular dynamics simulation of the diffusion coefficient

Using molecular dynamics (MD) simulation, the diffusion of oxygen, methane, ammonia and carbon dioxide in water was simulated in the canonical NVT ensemble, and the diffusion coefficient was analyzed by the clustering method. By comparing to the conventional method (using the Einstein model) and the differentiation-interval variation method, we found that the results obtained by the clustering method used in this study are more close to the experimental values. This method proved to be more reasonable than the other two methods.