Abstract: Adsorption is an effective purification method for low concentration indoor pollutants, and it is an environment-friendly treatment method. The effectiveness of adsorption needs to be improved. The adsorption of benzene on zeolite was analyzed by molecular simulation technology. The Monte Carlo method was used to analyze the adsorption characteristics of benzene or mixed gases on zeolite. Focus on the analysis of the adsorption effect of single-component gas and mixed gas on zeolite. The results can provide reference for the application of zeolite adsorbents and the technology of maintaining the quality of indoor environment. The exploration of molecular simulation technology can also provide reference for the selection of adsorbents.