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Adsorption

Erschienen in:

01.02.2015

Easily tunable parameterization of a force field for gas adsorption on FAU zeolites

verfasst von: Victor A. M. Gomes, Juliana A. Coelho, Hugo R. Peixoto, Sebastião M. P. Lucena

Erschienen in: Adsorption | Ausgabe 1-2/2015

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Abstract

Considering the great economic and environmental interests in the capture and separation of CO₂ and the wide availability of faujasites zeolites (FAU), we propose a set of parameters based on classical force fields that has good transferability among Na-FAU sieves and CO₂. In addition to CO₂, the parameterization strategy was tested for H₂S, O₂, N₂ and CH₄ gases. For these gases, the force field adequately predicts the adsorption isotherms at low pressure. The force field was also tested for N₂ in the FAU framework with different monovalent and divalent cations, resulting in quantitative agreement for monovalent cations and qualitative agreement for divalent cations. The good tradeoff between the reliability and ease of implementation will enable rapid evaluation of the adsorption properties of gaseous mixtures of industrial relevance. The reasoning of the re-parameterization strategy is also discussed in detail.

Vorheriger Artikel Prediction of ion exchange equilibrium of ternary system using artificial neural networks

Nächster Artikel Isotherms, kinetics and thermodynamics for adsorption of pyridine vapors on modified activated carbons

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Titel: Easily tunable parameterization of a force field for gas adsorption on FAU zeolites
verfasst von: Victor A. M. Gomes
Juliana A. Coelho
Hugo R. Peixoto
Sebastião M. P. Lucena
Publikationsdatum: 01.02.2015
Verlag: Springer US
Erschienen in: Adsorption / Ausgabe 1-2/2015
Print ISSN: 0929-5607
Elektronische ISSN: 1572-8757
DOI: https://doi.org/10.1007/s10450-014-9647-3

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