Grand canonical Monte Carlo simulations of methane adsorption in fullerene pillared graphene nanocomposites

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dc.authoridBaykasoglu, Cengiz / 0000-0001-7583-7655
dc.authoridBALABAN, Humeyra MERT / 0000-0002-8036-8678
dc.authorwosidBaykasoglu, Cengiz / AAS-8420-2020
dc.authorwosidBALABAN, Humeyra MERT / AAE-4061-2019
dc.contributor.authorBaykasoğlu, Cengiz
dc.contributor.authorMert Balaban, Hümeyra
dc.contributor.authorDeniz, Celal Utku
dc.date.accessioned2021-11-01T15:05:25Z
dc.date.available2021-11-01T15:05:25Z
dc.date.issued2021
dc.department[Belirlenecek]
dc.description.abstractThe objective of this study is to investigate the methane adsorption performance of fullerene pillared graphene nanocomposites (FPGNs) with adjustable micro and meso porous morphology and high surface/weight ratios. Different types of fullerenes are considered as pillar units to adjust the porosity of FPGNs. The gravimetric, volumetric and deliverable methane storage capacities of FPGNs are examined using grand canonical Monte Carlo (GCMC) simulations. The lithium doping strategy is also employed to further improve the methane adsorption performance of FPGNs. GCMC simulations revealed that FPGNs have promising potential for methane storage applications with the appropriate selection of design parameters. In particular, the simulation results demonstrated that the gravimetric absolute methane uptake of FPGNs could reach 12.5 mmol/g at 298 K and 40 bars and, this value could be increased up to 19.7 mmol/g with appropriate doping ratio under the same conditions. (c) 2021 Elsevier Inc. All rights reserved.
dc.identifier.doi10.1016/j.jmgm.2021.107909
dc.identifier.issn1093-3263
dc.identifier.issn1873-4243
dc.identifier.pmid33848950
dc.identifier.scopus2-s2.0-85104060705
dc.identifier.scopusqualityQ2
dc.identifier.urihttps://doi.org/10.1016/j.jmgm.2021.107909
dc.identifier.urihttps://hdl.handle.net/11491/7270
dc.identifier.volume106en_US
dc.identifier.wosWOS:000661886000011
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.indekslendigikaynakPubMed
dc.institutionauthorBaykasoğlu, Cengiz
dc.institutionauthorMert Balaban, Hümeyra
dc.institutionauthorDeniz, Celal Utku
dc.language.isoen
dc.publisherElsevier Science Inc
dc.relation.ispartofJournal Of Molecular Graphics & Modelling
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectPorous carbonen_US
dc.subjectAdsorptionen_US
dc.subjectMethaneen_US
dc.subjectDopingen_US
dc.subjectGCMCen_US
dc.titleGrand canonical Monte Carlo simulations of methane adsorption in fullerene pillared graphene nanocomposites
dc.typeArticle

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