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The haze problem in cities poses a great threat to human health. Although there are many factors that cause fog and haze, the main reason is the increase of the PM2.5 concentration. Due to the complexity of the particles motion, it is difficult to use traditional methods obtain information about PM2.5 (including its sources, influencing factors, and distribution forecast). This paper presents a cellular automata (CA) model based on a multivariate regression model and several physical models to analyze the generation and diffusion of PM2.5. In Beijing for example, after the researches, the multiple regression confirmed that the major source of PM2.5 is vehicle pollution, which accounts for 39.2% of the pollution generated in Beijing. The secondary source is from the residential areas, accounting for 27.5% in the winter. Besides, 32% of the total pollution comes from nearby areas. In addition, it is also confirmed that the weather factors, such as, temperature, wind, pressure and relative humidity, and radiation are all have a great impact on PM2.5. The CA model is demonstrated to be an effective simulation and prediction method for PM2.5 since it allows for the estimation of the governance results by simulating the control scheme and predicting the concentration of PM2.5 accurately in the next 48 h. In the prediction experiment, 77.5% of prediction error is less than $20~ {\mu }\text{g} / {\text {m}}^{3}$. [ABSTRACT FROM AUTHOR]