title: Modeling of low temperature adsorption of hydrogen in carbon nanopores.
abstract: We simulated the low temperature (T = 77 K) hydrogen adsorption in carbon slit-shaped nanopores using consecutively united atom (UA) and all atom (AA) representation of hydrogen molecule. We showed that both approximations give comparable estimation of the amount stored, for the wide range of pore width (0.6-2.5 nm). We also showed that at very high pressure (P = 400 bar, corresponding to the fugacity f used in grand canonical Monte Carlo simulations of f = 800 bar) the density of the adsorbed hydrogen structures is larger than the density of bulk liquid at critical temperature (∼76 kg/m3). This result agrees with the experimental observation of the density of the order of 100 kg/m3for the hydrogen adsorbed in microporous carbons, reported recently in the literature.
authors.affiliation: Group of Bioprocess and Biomedical Engineering, Wroclaw University of Science and Technology, Wroclaw, Poland.
authors.forename: Justyna
authors.initials: J
authors.lastname: Rogacka
authors.affiliation: Laboratoire Charles Coulomb (L2C), UMR 5221 CNRS-Université de Montpellier, Montpellier, France. Lucyna.firlej@umontpellier.fr.|Laboratoire MADIREL, UMR 7246 CNRS-Aix-Marseille Université, 13396, Marseille, France. Lucyna.firlej@umontpellier.fr.
authors.forename: Lucyna
authors.initials: L
authors.lastname: Firlej
authors.affiliation: Group of Bioprocess and Biomedical Engineering, Wroclaw University of Science and Technology, Wroclaw, Poland. Bogdan.Kuchta@univ-amu.frk.|Laboratoire MADIREL, UMR 7246 CNRS-Aix-Marseille Université, 13396, Marseille, France. Bogdan.Kuchta@univ-amu.frk.|Department of Physics and Astronomy, University of Missouri, Columbia, MO, USA. Bogdan.Kuchta@univ-amu.frk.
authors.forename: Bogdan
authors.identifier: http://orcid.org/0000-0002-8635-4154
authors.initials: B
authors.lastname: Kuchta
keywords: Adsorption; Hydrogen storage; Monte Carlo simulations; Nanoporous carbons