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A mathematical model is proposed to monitor and predict the concentration of harmful substances emitted from natural and anthropogenic sources of pollution; it can be used to estimate the capture of aerosol particles in the atmosphere by vegetation elements. The developed mathematical model makes it possible to more accurately predict the degree of environmental pollution and develop measures to reduce it. Using this model and the corresponding numerical algorithm for solving problems, computational experiments were conducted with real weather and climate factors obtained from online services. From the computational experiments conducted, the main parameters were determined; one of them is the influence of vegetation elements on the process of diffusion and transport of aerosol particles in the atmosphere, which plays a significant role in the process under consideration. To check the reliability of the proposed mathematical apparatus, computational experiments were performed and the results were compared with the results obtained by other researchers.