Fine particulate matter agglomerating agent screening method based on molecular dynamics

According to the application, the molecular structures of the fine particulate matters generated in the power generation process of the coal-fired power plant and the agglomeration agent for agglomerating the fine particulate matters are simulated through the computer, and the molecular dynamics calculation is performed, so that the special interaction mechanism of the particle cluster of the fine particulate matters and the agglomeration agent can be researched from the molecular level by virtue of the model; and the agglomeration process of the to-be-studied agglomeration agent on the ultrafine particles is predicted, so that the effective agglomeration agent is rapidly screened out according to different requirements, experimental components are reduced, and the research and development period of the agglomeration agent is shortened. 本申请通过将燃煤电厂发电过程中产生的细颗粒物，以及用于团聚细颗粒物的团聚剂的分子结构通过计算机模拟，并进行分子动力学计算，有利于借助模型从分子层面研究细颗粒物颗粒团簇与团聚剂特地的相互作用机理，预测待研究的团聚剂对超细颗粒物的团聚过程，从而根据不同要求快速筛选出有效的团聚剂，降低实验成分，缩短团聚剂的研发周期。