Study on co-adsorption mechanisms of benzene and toluene on activated carbon via molecular simulation

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dc.contributor.authorLi, S.
dc.contributor.authorSong, K.
dc.contributor.authorYu, L.
dc.contributor.authorRugarabamu, J. R.
dc.contributor.authorZhao, D.
dc.contributor.authorDiao, R.
dc.date.accessioned2021-05-06T07:27:18Z
dc.date.available2021-05-06T07:27:18Z
dc.date.issued2020
dc.descriptionAbstract. Full-text article available at: https://doi.org/10.1016/j.matlet.2020.128554en_US
dc.description.abstractIn 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.en_US
dc.identifier.citationLi, 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,193en_US
dc.identifier.otherDOI: https://doi.org/10.1016/j.matlet.2020.128554
dc.identifier.otherURL: https://www.sciencedirect.com/science/article/abs/pii/S0167577X2031260X?via%3Dihub
dc.identifier.urihttp://hdl.handle.net/20.500.12661/2960
dc.language.isoenen_US
dc.publisherElsevieren_US
dc.subjectActivated carbonen_US
dc.subjectMolecular simulationen_US
dc.subjectCarbon materialsen_US
dc.subjectBenzeneen_US
dc.subjectCo-adsorptionen_US
dc.subjectMicroporesen_US
dc.subjectOxidation degreeen_US
dc.titleStudy on co-adsorption mechanisms of benzene and toluene on activated carbon via molecular simulationen_US
dc.typeArticleen_US
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