Compound agglomeration agent screening method and system based on molecular dynamics

The invention discloses a compound agglomeration agent screening method and system based on molecular dynamics. The method comprises the following steps: constructing a fine particulate matter surface model; constructing an agglomeration agent molecular model, and performing structure optimization on the agglomeration agent molecular model to obtain an optimized molecular model; constructing a solution model based on the optimized molecular model; and molecular dynamics calculation is carried out based on the fine particulate matter surface model and the solution model, agglomeration agent binding energy is obtained, and screening is completed based on the agglomeration agent binding energy. The experiment cost can be reduced, and the research and development period of the agglomeration agent can be shortened; by changing the components of the surface model, predicting the selectivity of the fine particulate matters with different components to be studied on the agglomeration agent; the interface interaction