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International Journal of Energy for a Clean Environment

Publicado 8 números por año

ISSN Imprimir: 2150-3621

ISSN En Línea: 2150-363X

SJR: 0.597 SNIP: 1.456 CiteScore™:: 3.7 H-Index: 18

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GRAND CANONICAL MONTE CARLO SIMULATION OF HYDROGEN ADSORPTION IN DIFFERENT CARBON NANOSTRUCTURES

Volumen 10, Edición 1-4, 2009, pp. 37-56
DOI: 10.1615/InterJEnerCleanEnv.v10.i1-4.30
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SINOPSIS

Grand canonical Monte Carlo (GCMC) simulations are performed to study hydrogen physisorption in different nanocarbon porous materials made up of different substructures including carbon nanotubes (CNTs), graphene sheets, and C60. Hydrogen weight percentage (wt%) at different temperatures with pressure ranging from 1 to 20 MPa are predicted. Fugacity and quantum effects on hydrogen adsorption are investigated. Different structural dimensions, including the sizes of the substructures and spacing between the substructures, are used to study the geometrical effects on hydrogen storage capacity in carbon materials. The calculated results of the present study agree well with other available computational data. It is found that CNT arrays, graphite nanofibers (GNFs), and C60 intercalated graphite (CIG) can reach a hydrogen storage weight percent as high as only 3% at room temperature and 20 MPa when equilibrium sub-structural spacing values are used. The quantum effect is significant in low-temperature hydrogen adsorption simulation, and the particular scheme to include the quantum effect predicts the magnitude of weight percent to vary as much as 3.5%.

CITADO POR
  1. Ghoufi Aziz, Nanoconfined gases, liquids and liquid crystals in porous materials, Molecular Simulation, 40, 7-9, 2014. Crossref

  2. Kim Jin Yeong, Oh Hyunchul, Moon Hoi Ri, Hydrogen Isotope Separation in Confined Nanospaces: Carbons, Zeolites, Metal–Organic Frameworks, and Covalent Organic Frameworks, Advanced Materials, 31, 20, 2019. Crossref

  3. Ustinov Eugene, Tanaka Hideki, Miyahara Minoru, Low-temperature hydrogen-graphite system revisited: Experimental study and Monte Carlo simulation, The Journal of Chemical Physics, 151, 2, 2019. Crossref

  4. Li Yang, Liu Huanpeng, Grand canonical Monte Carlo simulation on the hydrogen storage behaviors of the cup-stacked carbon nanotubes at room temperature, International Journal of Hydrogen Energy, 46, 9, 2021. Crossref

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