Li, S.Song, K.Yu, L.Rugarabamu, J. R.Zhao, D.Diao, R.2021-05-062021-05-062020Li, S., Song, K., Yu, L., Rugarabamu, J. R., Zhao, D., & Diao, R. (2020). Study on co-adsorption mechanisms of benzene and toluene on activated carbon via molecular simulation. Materials Letters,193DOI: https://doi.org/10.1016/j.matlet.2020.128554URL: https://www.sciencedirect.com/science/article/abs/pii/S0167577X2031260X?via%3Dihubhttp://hdl.handle.net/20.500.12661/2960Abstract. Full-text article available at: https://doi.org/10.1016/j.matlet.2020.128554In this paper, four-type activated carbon (AC) models are constructed and the co-adsorption processes of benzene and toluene on models under 303.15 K are studied by molecular simulation. The microscopic mechanisms in adsorption process including isotherms, energy changes, adsorption sites, and diffusion coefficients were discussed. The results indicate the small micropores less than 13 Å and larger micropores, smaller mesopores from 13 Å to 24 Å are favorable for benzene adsorption and toluene adsorption, respectively. Moreover, the adsorption amounts increase with the increase of oxidation degree in AC structure.enActivated carbonMolecular simulationCarbon materialsBenzeneCo-adsorptionMicroporesOxidation degreeArticle