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(20) Production(s) de ROGACKA J.
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Modeling methane adsorption in IRMOF-1 with 1-site and 5-site molecule model
Auteur(s): Formalik F., Rogacka J., Firlej L., Kuchta B
(Affiches/Poster)
11th Conference on Porous Solids COPS-XI (Avignon, FR), 2017-05-14
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Structure, thermodynamics and nature of bonding in Al3+, Cr3+, Sc3+, and Fe3+ complexes - precursors of MIL-53 metal-organic framework materials
Auteur(s): Rogacka J., Formalik F., Roszak Sz., Firlej L., Kuchta B
(Affiches/Poster)
11th Conference on Porous Solids COPS-XI (Avignon, FR), 2017-05-14
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Modeling of low temperature adsorption of hydrogen in carbon nanopores
Auteur(s): Rogacka J., Firlej L., Kuchta B
(Article) Publié:
Journal Of Molecular Modeling, vol. 23 p.20 (2017)
Ref HAL: hal-01938159_v1
DOI: 10.1007/s00894-016-3202-y
WoS: 000394169500020
Exporter : BibTex | endNote
1 Citation
Résumé: 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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Modeling of low temperature adsorption of hydrogen in carbon nanopores
Auteur(s): Rogacka J., Firlej L., Kuchta B
(Affiches/Poster)
7th Conference ‘Modeling and Design of Molecular Materials’ (Trzebnica, PL), 2016-06-26
Ref HAL: hal-01938603_v1
Exporter : BibTex | endNote
Résumé: During the last two decades a lot of effort has been devoted to develop a material that could store an applicable amount of hydrogen by physisorption. All these attempts have failed. Therefore, computer simulations have been used to guide the experiment and to determine in advance the potential storage capacity of a particular structure.Usually, to simplify the interaction model and to spare the computation time, the simulations of hydrogen adsorption in nanoporous materials use the superatom representation of H2 molecule with semi-empirical values of interaction model. This approach totally neglects the non-spherical shape of the molecule. However, this information may be crucial for the precise evaluation of the amount stored and the structure of the adsorbed layers, as packing of the spherical and elongated molecules is not the same. Therefore in the present work we compare the structure and storage of H2 in slit-shaped, infinite carbon pores of nanometric width (from 0.6 nm to 2.5 nm), modeled using united atom (UA) and all atom (AA) representation of H2 molecule.We used Grand Canonical Monte Carlo technique to simulate H2 adsorption isotherms at T = 77 K, either within Material Studio software (for AA model) or home-made code (for UA model). We shows that in both models the calculated amount of stored hydrogen is similar. This results confirm the validity of previous UA model-based estimations of storage capacity reported in the literature. Moreover, our simulation shows that UA model slightly overestimates the stored amount in narrowest pores (0.6 – 0.8 nm) and underestimates it in pores of width of 1.0 -1.2 nm. For pores larger than 1.5nm both models give the same results, at least at the adsorption pressure range studied here (1 – 700 bar). In particular, these observations do not depend on pressure.Both models shows that the H2 layer directly in contact with the pore wall is dense, with density largely exceeding the bulk density of liquid hydrogen at 33 K. This results confirm the recent experimental observations of hydrogen densification under confinement in carbon-based nanospaces [1, 2].
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Hydrogen adsorption on surfaces with different binding energies
Auteur(s): Firlej L., Rogacka J., Walczak K., Kuchta B
(Article) Publié:
Chemical Data Collection, vol. 2 p.56-60 (2016)
Ref HAL: hal-01938039_v1
DOI: 10.1016/j.cdc.2016.02.002
Exporter : BibTex | endNote
Résumé: The isotherms of molecular hydrogen adsorption in slit pores have been calculated at room temperature ( T = 298 K) for various pore sizes, from 0.6 nm to 2.5 nm. The pressure has been varied from 0 to 120 bar (12 MPa). The wall surface has been characterized by different values of the adsorption energy, from 3 to 25 kJ/mol. The provided raw data give the number of molecules adsorbed per nm 2 of the adsorbing wall, and can be used for fast storage capacity screening of new porous adsorbents with known
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Low temperature mechanism of adsorption of methane: Comparison between homogenous and heterogeneous pores
Auteur(s): Dundar Ege, Rogacka J., Firlej L., Wexler Carlos, Llewellyn Philip, Boulet Pascal, Kuchta Bogdan
(Article) Publié:
Colloids And Surfaces A: Physicochemical And Engineering Aspects, vol. 496 p.86-93 (2016)
Texte intégral en Openaccess :
Ref HAL: hal-01477924_v1
DOI: 10.1016/j.colsurfa.2015.11.063
WoS: 000372878600010
Exporter : BibTex | endNote
6 Citations
Résumé: ! abstract The mechanisms of methane adsorption in (i) homogeneous carbon slit pores of widths between 1 nm and 2 nm and (ii) heterogeneous MOF pores of similar unit cell sizes have been compared. We discuss the mechanism of layering transition in subcritical conditions, for temperatures between 80 K and 180 K. The layer formation is strongly temperature-dependent. In slit pores it varies from a sharp adsorption at low temperatures to a more continuous uptake at higher temperatures. The pore size defines the number of adsorbed layers: the 1 nm pore allows adsorption of 2 layers while the 2 nm pore allows adsorption of 5 layers of methane molecules. We compare this behavior with the mechanism of adsorption in two MOFs, IRMOF-1 and IRMOF-16, with strongly heterogeneous walls (both structurally and energetically). This comparison allows us to discuss separately the influence of wall topology and intermolecular interactions on the mechanism of layering.
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