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Modeling of low temperature adsorption of hydrogen in carbon nanopores

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 w... Full description

Main Author: Rogacka, Justyna
Contributors: Firlej, Lucyna | Author
Kuchta, Bogdan | Author
Contained in: Journal of Molecular Modeling : Computational Chemistry - Life Science - Advanced Materials - New Methods Berlin : Springer Vol. 23, No. 1 (2017), p. 1-7
Journal Title: Journal of Molecular Modeling : Computational Chemistry - Life Science - Advanced Materials - New Methods
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Links: Volltext (dx.doi.org)
ISSN: 0948-5023
Additional Keywords: Adsorption
Hydrogen storage
Monte Carlo simulations
Nanoporous carbons
OriginalPaper
DOI: 10.1007/s00894-016-3202-y
Language: English
Notes: This paper belongs to Topical Collection 7th conference on Modeling & Design of Molecular Materials in Trzebnica (MDMM 2016) The online version of this article (doi:10.1007/s00894-016-3202-y) contains supplementary material, which is available to authorized users.
Physical Description: Online-Ressource
ID (e.g. DOI, URN): 10.1007/s00894-016-3202-y
s00894-016-3202-y
PPN (Catalogue-ID): SPR05759516X
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520 |a 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. 
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653 |a Adsorption 
653 |a Hydrogen storage 
653 |a Nanoporous carbons 
653 |a Monte Carlo simulations 
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700 1 |a Kuchta, Bogdan  |e verfasserin  |4 aut 
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