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

Artigo - Open Access.

Idioma principal

ADSORPTION OF XYLENE ISOMERS IN METAL ORGANIC FRAMEWORK UiO-66 BY MOLECULAR SIMULATIONS

GRANATO, M. A.; MARTINS, V. D.; FERREIRA, A. F. P.; RODRIGUES, A. E.;

Artigo:

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.

Artigo:

Palavras-chave:

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

Referências bibliográficas
  • [1] ABID, H.R.; PHAM, G.H.; ANG, H-M.; TADE, M.O.; WANG, S. “Adsorption of CH4 and CO2 on Zr-metal organic frameworks.” J. Colloid Interface Sci., v. 366, p. 120-124, (2012). Área temática: Engenharia das Separações e Termodinâmica 6ALAERTS, L.; KIRSCHHOCK, C.E.A.; MAES, M.; VAN DER VEEN, M.A.; FINSY, V.; DEPLA, A.; MARTENS, J.A.; BARON, G.V.; JACOBS, P.A.; DENAYER, J.E.M.; DE VOS, D.E. “Selective adsorption and separation of xylene isomers and ethylbenzene with the microporous vanadium(IV) terephthalate MIL-47.” Angew. Chem.-Intl. Ed., v. 46, p. 4293-4297, (2007). ALAERTS, L., MAES, M.; JACOBS, P.A.; DENAYER, J.F.M.; DE VOS, D.E. “Activation of the metal-organic framework MIL-47 for selective adsorption of xylenes and other difunctionalized aromatics.” Phys. Chem. Chem. Phys., v. 10, p. 2979-2985, (2008a). ALAERTS, L., MAES, M.; GIEBELER, L.; JACOBS, P.A.; MARTENS, J.A. ; DENAYER, J.F.M.; KIRSCHHOCK, C.E.A.; DE VOS, D.E. “Selective adsorption and separation of ortho-substituted alkylaromatics with the microporous aluminum terephthalate MIL-53.” J. Am. Chem. Soc., v. 130, p. 14170-14178, (2008b). BÁRCIA, P.S.; GUIMARÃES, D.; MENDES, P.A.P.; SILVA, J.A.C.; GUILLERM, V.; CHEVREAU, H.; SERRE, C.; RODRIGUES, A.E. “Reverse shape selectivity in the adsorption of hexane and xylene isomers in MOF UiO-66.” Microporous and Mesoporous Materials, v. 139, p. 67-73 (2011). CAVKA, J.H.; JAKOBSEN, S.; OLSBYE, U.; GUILLOU, N.; LAMBERTI, C.; BORDIGA, S.; LILLERUD, K.P. “A New Zirconium Inorganic Building Brick Forming Metal Organic Frameworks with Exceptional Stability.” J. Am. Chem. Soc. V. 130, p. 13850-13851, (2008). CHANG, N. AND YAN, C-P. “Exploring reverse shape selectivity and molecular sieving effect of metal-organic framework UIO-66 coated capillary column for gas chromatographic separation” J. Chromatogr. A, v. 1257, p. 116– 124 (2012). FINSY, V.; VERELST, H.; ALAERTS, L.; DE VOS, D.; JACOBS, P. A..; BARON, G. V.; DENAYER, J. F. M. "Pore-Filling-Dependent Selectivity Effects in the Vapor-Phase Separation of Xylene Isomers on the Metal−Organic Framework MIL-47." J. Am. Chem. Soc., v. 130, p. 7110–7118 (2008). FINSY, V., KIRSCHHOCK, C.E.A.; VEDTS, G.; MAES, M.; ALAERTS, L.; DE VOS, D.E.; BARON, G.V.; DENAYER, J.F.M. “Framework Breathing in the Vapour-Phase Adsorption and Separation of Xylene Isomers with the Metal-Organic Framework MIL-53.” Chemistry-a European Journal, v. 15, p. 7724-7731, (2009). FRENKEL, D. AND SMIT. B. Understanding Molecular Simulations: From Algorithms to Applications. 2nd. ed.; Academic Press: San Diego, 2002.
  • [2] JORGENSEN, W.L.; LAIRD, E.R.; NGUYEN, T.B.; TIRADO-RIVES, J. “Monte Carlo Simulations of Pure Liquid Substituted Benzenes with OPLS Potential Functions.” J. Comput. Chem., v. 14, p. 206-215 (1993). JORGENSEN, W.L.; MADURA, J.D.; SWENSON, C.J. “Optimized Intermolecular Potential Functions for Liquid Hydrocarbons.” J. Am. Chem. Soc., v. 106, p. 6638-6646 (1984). Área temática: Engenharia das Separações e Termodinâmica 7MARTIN M.G. AND SIEPMANN, J.I. “Transferable Potentials for Phase Equilibria. 1. United-Atom Description of n-Alkanes.” J. Phys. Chem. B, v. 102, 2569-2577 (1998).p. MAES, M.; VERMOORTELE, F.; ALAERTS, L.; COUCK, S.; KIRSCHHOCK, C.E.A.; DENAYER, J.F.M.; DE VOS, D.E., “Separation of Styrene and Ethylbenzene on Metal−Organic Frameworks: Analogous Structures with Different Adsorption Mechanisms”. J. Am. Chem. Soc. V. 132, p. 15277-15285, (2010). MOREIRA, M. A.; SANTOS, J. C.; FERREIRA, A. F. P.; LOUREIRO, J. M.; RAGON, F.; HORCAJADA, P; SHIM, K.-E.; HWANG, Y.-K.; LEE, U. H.; CHANG, J.-S.; SERRE, C.; RODRIGUES, A. E. “Reverse Shape Selectivity in the Liquid-Phase Adsorption of Xylene Isomers in Zirconium Terephthalate MOF UiO-66”.Langmuir. v. 28, p. 5715-5723 (2012). MORRIS, W.: TAYLOR, R.E. ; DYBOWSKI, C.; YAGHI, O.M. GARCIA-GARIBAY, M.A.; “Framework mobility in the metal–organic framework crystal IRMOF-3: Evidence for aromatic ring and amine rotation”. J. Mol. Struct. V. 1004, p. 94–101 (2011). NIETO-DRAGHI, C.; BONNAUD P.; UNGERER, P. “Anisotropic United Atom Model Including the Electrostatic Interactions of Methylbenzenes. I. Thermodynamic and Structural Properties”. J. Phys. Chem. C, v. 111, p. 15686-15699 (2007). VALENZANO, L.; CIVALLERI, B.; CHAVAN, S.; BORDIGA, S.; NILSEN, M.H.; JAKOBSEN, S.; LILLERUD, K.P.; LAMBERTI, C. “Disclosing the Complex Structure of UiO-66 Metal Organic Framework: A Synergic Combination of Experiment and Theory.” Chem. Mater., v. 23, p. 1700-1718 (2011). WICK, C.D.; MARTIN, M.G.; SIEPMANN, J.L. “Transferable Potentials for Phase Equilibria. 4. United-Atom Description of Linear and Branched Alkenes and Alkylbenzenes.” J. Phys. Chem. B. v. 104, p. 8008-8016 (2000). WICK, C.D.; SIEPMANN, J. I.; KLOTZ, W. L.; SCHURE. M. R. “Temperature effects on the retention of n-alkanes and arenes in helium–squalane gas–liquid chromatography Experiment and molecular simulation”. J. Chromatogr. A, v. 954, p. 181–190 (2002). WIERSUM, A.D.; SOUBEYRAND-LENOIR, E.; YANG, Q.; MOULIN, B.; GUILLERM, V.; YAHIA, M.B.; BOURRELLY, S.; VIMONT, A.; MILLER, S.; VAGNER, C.; DATURI, M.; CLET, G.; SERRE, C.; MAURIN, G.; LLEWELLYN, P.L. “An Evaluation of UiO-66 for Gas-Based Applications.” Chem. Asian J. v. 6, p. 3270-3280 (2011). ZHAI, D.; ZHAO, L.; GAO, J.; XU, C. “Effect of temperature on the diffusion mechanism of xylene isomers in a FAU zeolite: a molecular dynamics study”. Phys. Chem. Chem. Phys., v. 14, p. 7296–7303 (2012).
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

últimos 30 dias | último ano | desde a publicação


downloads


visualizações


indexações