In the process of oil extraction and refining, some of the liquid light hydrocarbon components will inevitably evaporate into the atmosphere, causing serious air pollution and safety hazards. This paper is focused on oil and gas adsorption systems to comprehensively optimize key parameters by combining computational fluid dynamics (CFD) modeling with process simulation, enabling the efficient treatment of hazardous materials. First, a CFD model of the hydrocarbon adsorption process is established to the porous media model by a user-defined function (UDF). Subsequently, the mass transfer process of oil and gas in porous media is successfully simulated to obtain the gas distribution in an industrial fixed bed adsorption tower. The adsorption tank is intensified, and the gas distribution in the tank is improved by optimizing the height-to-diameter ratio of the equipment and the design of the intake distributor. Third, the cyclic two-tank adsorption model of the pressure swing adsorption (PSA) process is established for key parameters optimization. Finally, the operating parameters and conditions of the PSA process are suspected by considering five factors affecting the adsorption efficiency: adsorption time, adsorption pressure, adsorption temperature, feed flow rate, and purge ratio of the washing step.