Studies on adsorption equilibrium of xylenes in AEL framework using biased GCMC and energy minimization

S. Mardônio P. Lucena; Randall Q. Snurr; Célio L. Cavalcante

doi:10.1016/j.micromeso.2007.07.021

Studies on adsorption equilibrium of xylenes in AEL framework using biased GCMC and energy minimization

S. Mardônio P. Lucena, Randall Q. Snurr, Célio L. Cavalcante^*

^*Corresponding author for this work

Chemical and Biological Engineering

Research output: Contribution to journal › Article › peer-review

19 Scopus citations

Abstract

The adsorption of xylene isomers in AlPO₄-11 (AEL network) was investigated using biased grand canonical Monte Carlo (GCMC) simulations. Preferential o-xylene adsorption was predicted by the simulations, in agreement with previously reported experimental data. In AlPO₄-11 the selective adsorption behavior comes from the smaller length of the o-xylene molecule along the crystallographic c-axis compared to p-xylene. This is in contrast to AlPO₄-5 and AlPO₄-8, where the ortho-selectivity is caused by the characteristic face-to-face positioning of o-xylene. Energy minimization studies were also performed in a flexible AlPO₄-11 lattice to study the structural changes upon xylene adsorption. The energy minimization study showed that the AlPO₄-11 crystal distorts upon p- and o-xylene adsorption. The distortion mechanism is related to the strong interaction between xylene methyl groups and the sieve oxygen atoms in the O3 position in the wide region of the pore.

Original language	English (US)
Pages (from-to)	89-96
Number of pages	8
Journal	Microporous and Mesoporous Materials
Volume	111
Issue number	1-3
DOIs	https://doi.org/10.1016/j.micromeso.2007.07.021
State	Published - Apr 15 2008

Funding

This work was supported by CAPES, CNPq and FINEP/CTPETRO (S.M.P. Lucena and C.L. Cavalcante) and the US National Science Foundation (CTS-0507013) (R. Snurr). The authors thank Benjamin Severson for assistance with the Music code.

Keywords

Aluminophosphate
Monte Carlo
Simulation
Sorption
Xylene

ASJC Scopus subject areas

General Chemistry
General Materials Science
Condensed Matter Physics
Mechanics of Materials

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10.1016/j.micromeso.2007.07.021

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title = "Studies on adsorption equilibrium of xylenes in AEL framework using biased GCMC and energy minimization",

abstract = "The adsorption of xylene isomers in AlPO4-11 (AEL network) was investigated using biased grand canonical Monte Carlo (GCMC) simulations. Preferential o-xylene adsorption was predicted by the simulations, in agreement with previously reported experimental data. In AlPO4-11 the selective adsorption behavior comes from the smaller length of the o-xylene molecule along the crystallographic c-axis compared to p-xylene. This is in contrast to AlPO4-5 and AlPO4-8, where the ortho-selectivity is caused by the characteristic face-to-face positioning of o-xylene. Energy minimization studies were also performed in a flexible AlPO4-11 lattice to study the structural changes upon xylene adsorption. The energy minimization study showed that the AlPO4-11 crystal distorts upon p- and o-xylene adsorption. The distortion mechanism is related to the strong interaction between xylene methyl groups and the sieve oxygen atoms in the O3 position in the wide region of the pore.",

keywords = "Aluminophosphate, Monte Carlo, Simulation, Sorption, Xylene",

author = "Lucena, {S. Mard{\^o}nio P.} and Snurr, {Randall Q.} and Cavalcante, {C{\'e}lio L.}",

note = "Funding Information: This work was supported by CAPES, CNPq and FINEP/CTPETRO (S.M.P. Lucena and C.L. Cavalcante) and the US National Science Foundation (CTS-0507013) (R. Snurr). The authors thank Benjamin Severson for assistance with the Music code.",

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doi = "10.1016/j.micromeso.2007.07.021",

language = "English (US)",

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AU - Lucena, S. Mardônio P.

AU - Snurr, Randall Q.

AU - Cavalcante, Célio L.

N1 - Funding Information: This work was supported by CAPES, CNPq and FINEP/CTPETRO (S.M.P. Lucena and C.L. Cavalcante) and the US National Science Foundation (CTS-0507013) (R. Snurr). The authors thank Benjamin Severson for assistance with the Music code.

PY - 2008/4/15

Y1 - 2008/4/15

N2 - The adsorption of xylene isomers in AlPO4-11 (AEL network) was investigated using biased grand canonical Monte Carlo (GCMC) simulations. Preferential o-xylene adsorption was predicted by the simulations, in agreement with previously reported experimental data. In AlPO4-11 the selective adsorption behavior comes from the smaller length of the o-xylene molecule along the crystallographic c-axis compared to p-xylene. This is in contrast to AlPO4-5 and AlPO4-8, where the ortho-selectivity is caused by the characteristic face-to-face positioning of o-xylene. Energy minimization studies were also performed in a flexible AlPO4-11 lattice to study the structural changes upon xylene adsorption. The energy minimization study showed that the AlPO4-11 crystal distorts upon p- and o-xylene adsorption. The distortion mechanism is related to the strong interaction between xylene methyl groups and the sieve oxygen atoms in the O3 position in the wide region of the pore.

AB - The adsorption of xylene isomers in AlPO4-11 (AEL network) was investigated using biased grand canonical Monte Carlo (GCMC) simulations. Preferential o-xylene adsorption was predicted by the simulations, in agreement with previously reported experimental data. In AlPO4-11 the selective adsorption behavior comes from the smaller length of the o-xylene molecule along the crystallographic c-axis compared to p-xylene. This is in contrast to AlPO4-5 and AlPO4-8, where the ortho-selectivity is caused by the characteristic face-to-face positioning of o-xylene. Energy minimization studies were also performed in a flexible AlPO4-11 lattice to study the structural changes upon xylene adsorption. The energy minimization study showed that the AlPO4-11 crystal distorts upon p- and o-xylene adsorption. The distortion mechanism is related to the strong interaction between xylene methyl groups and the sieve oxygen atoms in the O3 position in the wide region of the pore.

KW - Aluminophosphate

KW - Monte Carlo

KW - Simulation

KW - Sorption

KW - Xylene

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Studies on adsorption equilibrium of xylenes in AEL framework using biased GCMC and energy minimization

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Keywords

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