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Adsorption and separation of methane and light gases on 3D graphene sponge and graphene oxide using Monte Carlo simulation
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Xu, Pengfei. Adsorption and separation of methane and light gases on 3D graphene sponge and graphene oxide using Monte Carlo simulation. Retrieved from https://doi.org/doi:10.7282/t3-k3xd-6v28

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TitleAdsorption and separation of methane and light gases on 3D graphene sponge and graphene oxide using Monte Carlo simulation
NameXu, Pengfei (author); Yee, Chiew (chair); Hara, Masanori M.H. (member); Neimark, Alexander A.N. (member); Rutgers University; School of Graduate Studies
Date Created2021
Other Date2021-10 (degree)
SubjectThermodynamics, Computational chemistry, Chemical engineering, Monte Carlo method, Graphene, Methane, Gases -- Absorption and adsorption, Gases -- Separation, Adsorption, Computation, Monte Carlo, Separation
Extent1 online resource (ix, 124 pages) : illustrations
DescriptionThis work aimed to explore the potential of graphene and graphene oxide as a membrane to separate light alkanes and small inorganic molecules like N2 and CO2. We used grand canonical Monte Carlo Simulations to compare the adsorption behavior of pure N2, CO2, CH4, C2H6, C3H8,n-C4H10,i-C4H10, C6H6, C7H8 on three framework 3D Nano Graphene Sponge (NGS), 3D Graphene Oxide with Carbon/Oxide ratio at 1:5(GO15) and Graphene Oxide with Carbon/Oxide ratio at 1:9(GO19). Binary Mixture simulations are also carried out to compare the affinity of molecules to the framework when two kinds of molecules are present in one system at the same time. The results revealed the relationship between adsorption uptake and pore size distribution, void fraction, charging interaction, VDW interaction. The NGS, GO15, GO19 have all shown good selectivity with methane/light alkane mixture. The GO19 has middle void fractions, largest surface area, middle charge density, and lowest VDW interaction among NGS, GO15, GO19.
NoteM.S.
NoteIncludes bibliographical references
Genretheses
Persistent URLhttps://doi.org/doi:10.7282/t3-k3xd-6v28
LanguageEnglish
CollectionSchool of Graduate Studies Electronic Theses and Dissertations
Organization NameRutgers, The State University of New Jersey
RightsThe author owns the copyright to this work.
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