fevereiro 2015 vol. 1 num. 2 - XX Congresso Brasileiro de Engenharia Química

Artigo - Open Access.

Idioma principal




This work presents results of molecular simulations on adsorption of the four xylene isomers (o-, m-, p-xylene and ethylbenzene) in the porous zirconium terephthalate UiO-66. Grand-canonical Monte Carlo simulations (GCMC) are compared to multi-component adsorption equilibrium data obtained by breakthrough experiments. Additionally, the adsorption behavior of each isomer in order to better understand the multicomponent adsorption was evaluated. The simulations confirm that the experimentally observed ortho-selectivity is preferential in relation to the other isomers. Access to the small cages seems to be favored for o-xylene due to its more compact structure that provides more advantages in terms of rotation degrees of freedom. Furthermore, it was found that there is a competition between the other three isomers for adsorption in the UiO-66.



DOI: 10.5151/chemeng-cobeq2014-2024-16340-173207

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Como citar:

GRANATO, M. A.; MARTINS, V. D.; FERREIRA, A. F. P.; RODRIGUES, A. E.; "ADSORPTION OF XYLENE ISOMERS IN METAL ORGANIC FRAMEWORK UiO-66 BY MOLECULAR SIMULATIONS", p. 16374-16381 . In: Anais do XX Congresso Brasileiro de Engenharia Química - COBEQ 2014 [= Blucher Chemical Engineering Proceedings, v.1, n.2]. São Paulo: Blucher, 2015.
ISSN 2359-1757, DOI 10.5151/chemeng-cobeq2014-2024-16340-173207

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