Binary gas mixture adsorption-induced deformation of microporous carbons by Monte Carlo simulation

[Display omitted] Considering the thermodynamic grand potential for more than one adsorbate in an isothermal system, we generalize the model of adsorption-induced deformation of microporous carbons developed by Kowalczyk et al. [1]. We report a comprehensive study of the effects of adsorption-induce...

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Bibliographic Details
Published in:Journal of colloid and interface science 2018-07, Vol.522, p.291-298
Main Authors: Cornette, Valeria, de Oliveira, J.C. Alexandre, Yelpo, Víctor, Azevedo, Diana, López, Raúl H.
Format: Article
Language:English
Subjects:
Adsorption-induced deformation
Molecular simulations
Porous material
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Summary:[Display omitted] Considering the thermodynamic grand potential for more than one adsorbate in an isothermal system, we generalize the model of adsorption-induced deformation of microporous carbons developed by Kowalczyk et al. [1]. We report a comprehensive study of the effects of adsorption-induced deformation of carbonaceous amorphous porous materials due to adsorption of carbon dioxide, methane and their mixtures. The adsorption process is simulated by using the Grand Canonical Monte Carlo (GCMC) method and the calculations are then used to analyze experimental isotherms for the pure gases and mixtures with different molar fraction in the gas phase. The pore size distribution determined from an experimental isotherm is used for predicting the adsorption-induced deformation of both pure gases and their mixtures. The volumetric strain (ε) predictions from the GCMC method are compared against relevant experiments with good agreement found in the cases of pure gases.
ISSN:0021-9797
1095-7103
DOI:10.1016/j.jcis.2018.03.026