Influence of quantum effects on the physisorption of molecular hydrogen in model carbon foams

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DOIResolve DOI: http://doi.org/10.1063/1.3664621
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TypeArticle
Journal titleJournal of Chemical Physics
ISSN0021-9606
Volume135
Issue21
Article number214701
SubjectAdsorbed fluids; Adsorption properties; Carbon foam; Department of Energy; Finite temperatures; Grand canonical ensemble; Gravimetric capacity; Hydrogen molecule; Low temperatures; Maxwell-Boltzmann statistics; Microscopic structures; Mobile applications; Molecular hydrogen; Particle densities; Quantum effects; Quantum liquids; Room temperature; Storage capacity; Zero-point energies; Density functional theory; Foams; High energy physics; Hydrogen; Molecular physics; Physisorption; Quantum electronics; Density of liquids
AbstractThe physisorption of molecular hydrogen in model carbon foams has been investigated from 50K to room temperature. The study is carried out within the framework of the density functional theory for quantum liquids at finite temperatures. Calculations are performed in the grand canonical ensemble, i.e., the adsorbed fluid is assumed to be in equilibrium with an external gas of hydrogen molecules with concentrations ranging from 8 × 10 -4 kgm -3 to n=71kgm -3. It is shown that, while strong zero-point energy effects are present even at room temperature, the adsorption isotherms exhibit only a weak dependence on the explicit incorporation of the bosonic exchange symmetry of hydrogen molecules. The increase of the average particle density prevents the deviations from the Maxwell-Boltzmann statistics to become noticeable if the system is cooled down. The volumetric storage capacity of these materials at low temperatures is about one half of the U. S. Department of Energy goal, while the gravimetric capacity is still far from the standards required by mobile applications. The relation between the microscopic structure of the hydrogen fluid and the calculated adsorption properties is also addressed. © 2011 American Institute of Physics.
Publication date
LanguageEnglish
AffiliationNational Research Council Canada (NRC-CNRC); NRC Steacie Institute for Molecular Sciences (SIMS-ISSM)
Peer reviewedYes
NPARC number21271332
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Record identifier33d4b15f-11c5-4745-ad5a-27230c0b1e76
Record created2014-03-24
Record modified2016-05-09
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