Modeling of low temperature adsorption of hydrogen in carbon nanopores

Justyna Rogacka (1) , Lucyna Firlej (2) , B Kuchta (3)

1 Wroclaw University of Science and Technology
2 L2C - Laboratoire Charles Coulomb
3 MADIREL - Matériaux divisés, interfaces, réactivité, électrochimie

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/m3 for the hydrogen adsorbed in microporous carbons, reported recently in the literature.

Domaines: Physique Numérique [physics.comp-ph]; Science des matériaux [cond-mat.mtrl-sci]

Justyna Rogacka, Lucyna Firlej, B Kuchta. Modeling of low temperature adsorption of hydrogen in carbon nanopores. Journal of Molecular Modeling, 2017, 23 (1), pp.20. ⟨10.1007/s00894-016-3202-y⟩. ⟨hal-01938159⟩