Adsorption of xylene isomers in MOF UiO-66 by molecular simulation
This work presents results of molecular simulations on adsorption of mixtures of the four xylene isomers in the porous zirconium terephthalate UiO-66. The grand-canonical Monte Carlo simulations (GCMC) are compared to multi-component adsorption equilibrium data obtained by breakthrough experiments....
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| Outros Autores: | , , |
| Formato: | article |
| Idioma: | eng |
| Publicado em: |
2014
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| Texto completo: | https://hdl.handle.net/10216/103894 |
| País: | Portugal |
| Oai: | oai:repositorio-aberto.up.pt:10216/103894 |
| Resumo: | This work presents results of molecular simulations on adsorption of mixtures of the four xylene isomers in the porous zirconium terephthalate UiO-66. The grand-canonical Monte Carlo simulations (GCMC) are compared to multi-component adsorption equilibrium data obtained by breakthrough experiments. Four different force fields for the xylenes were evaluated. The simulations confirm that the experimentally observed ortho-selectivity is preferential in relation to the other isomers. Additionally, it was found that there is a competition between the other three isomers (para-xylene, meta-xylene and ethylbenzene) for adsorption in the UiO-66 structure. Molecular simulation is applied as a powerful research tool in predicting adsorption equilibrium properties of potential adsorbent candidates for xylene isomers mixtures that are essential for the development of adsorption based separation processes. |
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