Adsorptive separation of CH4, H2, CO2, and N2 using fullerene pillared graphene nanocomposites: Insights from molecular simulations

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dc.contributor.authorMert Balaban, Hümeyra
dc.contributor.authorDeniz, Celal Utku
dc.contributor.authorBaykasoğlu, Cengiz
dc.date.accessioned2024-01-24T06:48:55Z
dc.date.available2024-01-24T06:48:55Z
dc.date.issued2023en_US
dc.departmentHitit Üniversitesi, Mühendislik Fakültesi, Makine Mühendisliği Bölümü
dc.description.abstractContext The adsorptive separation performances of fullerene pillared graphene nanocomposites (FPGNs) with tunable micro and meso porous morphology are investigated for the binary mixtures of CH4, H2, CO2 and N2 by using grand canonical Monte Carlo (GCMC) simulations. Diferent fullerene types are considered in designs as pillar to investigate the efects of porosity on the gas separation performances of FPGNs, and the GCMC simulations are performed for an equimolar binary mixture of CO2/H2, CO2/CH4, CO2/N2 and CH4/H2 inspired by industrial gas mixtures. It is found that CO2/N2, CO2/H2 and CH4/H2 selectivity of FPGNs are about 72, 410 and 145 at 298 K and 1 bar, which are higher than those for several adsorbent materials reported. Methods Five diferent FPGN models which contain covalently bonded periodical fullerene and graphene units were constructed using C60, C180, C320, C540 and C720 fullerenes, followed by geometry optimization using Open Babel. All GCMC simulations of adsorption were performed in the RASPA. The adsorption isotherms of FPGNs for pure gases are comparatively examined, and their performances are discussed based on the pore structure and isosteric heat of adsorption. Then, the separation factors of FPGNs for equimolar binary mixtures of these gases are elucidated from the diference in the heat of adsorption and the adsorption selectivity
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dc.identifier.citationMert, H., Deniz, C. U., & Baykasoglu, C. (2023). Adsorptive separation of CH4, H2, CO2, and N2 using fullerene pillared graphene nanocomposites: Insights from molecular simulations. Journal of Molecular Modeling, 29(10), 315.
dc.identifier.doi10.1007/s00894-023-05715-0
dc.identifier.issue10en_US
dc.identifier.pmid37707601
dc.identifier.scopusqualityQ2
dc.identifier.urihttps://doi.org/10.1007/s00894-023-05715-0
dc.identifier.urihttps://hdl.handle.net/11491/8728
dc.identifier.volume29en_US
dc.identifier.wosWOS:001073881500002
dc.identifier.wosqualityQ4
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.indekslendigikaynakPubMed
dc.institutionauthorMert Balaban, Hümeyra
dc.institutionauthorDeniz, Celal Utku
dc.institutionauthorBaykasoğlu, Cengiz
dc.language.isoen
dc.publisherSPRINGER
dc.relation.ispartofJournal of Molecular Modeling
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectFullerene pillared grapheneen_US
dc.subjectGas mixtureen_US
dc.subjectGas separation, GCMCen_US
dc.titleAdsorptive separation of CH4, H2, CO2, and N2 using fullerene pillared graphene nanocomposites: Insights from molecular simulations
dc.typeArticle

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