Monte Carlo and energy minimization studies of binary xylene adsorption in AEL and AFI networks

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

doi:10.1007/s10450-007-9031-7

Monte Carlo and energy minimization studies of binary xylene adsorption in AEL and AFI networks

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

7 Scopus citations

Abstract

Adsorption of binary xylene mixtures in AEL and AFI networks was investigated using normal and biased GCMC simulations. Preferential o-xylene adsorption was evidenced in the simulations, as previously reported in single-component experimental data. In contrast to the FAU and MFI sieves, the AEL and AFI networks exhibit surprising azeotropic behavior. The selectivity switches from o-xylene to p-xylene at a gas phase mole fraction of ca. 0.5. Energy minimization was performed in the AlPO₄-11 molecular sieve to determine the energy differences between the adsorption sites. The minimization study showed that AlPO₄-11 has small adsorption energy differences between sites. The azeotropic behavior of the AEL and AFI networks can be explained using the two patch model proposed by Do and Do (Adsorption 5:319-329, 1999).

Original language	English (US)
Pages (from-to)	477-484
Number of pages	8
Journal	Adsorption
Volume	13
Issue number	5-6
DOIs	https://doi.org/10.1007/s10450-007-9031-7
State	Published - Dec 2007

Funding

Acknowledgements The authors thank CAPES, CNPq and FINEP/ CTPETRO (S.M.P. Lucena and C.L. Cavalcante) and the U.S. National Science Foundation (CTS-0507013).

Keywords

Aluminophosphate
Binary
Monte Carlo
Simulation
Sorption
Xylenes

ASJC Scopus subject areas

General Chemistry
General Chemical Engineering
Surfaces and Interfaces

Access to Document

10.1007/s10450-007-9031-7

Cite this

@article{e2764a855c8a47c7b1419788da335a55,

title = "Monte Carlo and energy minimization studies of binary xylene adsorption in AEL and AFI networks",

abstract = "Adsorption of binary xylene mixtures in AEL and AFI networks was investigated using normal and biased GCMC simulations. Preferential o-xylene adsorption was evidenced in the simulations, as previously reported in single-component experimental data. In contrast to the FAU and MFI sieves, the AEL and AFI networks exhibit surprising azeotropic behavior. The selectivity switches from o-xylene to p-xylene at a gas phase mole fraction of ca. 0.5. Energy minimization was performed in the AlPO4-11 molecular sieve to determine the energy differences between the adsorption sites. The minimization study showed that AlPO4-11 has small adsorption energy differences between sites. The azeotropic behavior of the AEL and AFI networks can be explained using the two patch model proposed by Do and Do (Adsorption 5:319-329, 1999).",

keywords = "Aluminophosphate, Binary, Monte Carlo, Simulation, Sorption, Xylenes",

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

note = "Funding Information: Acknowledgements The authors thank CAPES, CNPq and FINEP/ CTPETRO (S.M.P. Lucena and C.L. Cavalcante) and the U.S. National Science Foundation (CTS-0507013).",

year = "2007",

month = dec,

doi = "10.1007/s10450-007-9031-7",

language = "English (US)",

volume = "13",

pages = "477--484",

journal = "Adsorption",

issn = "0929-5607",

publisher = "Springer Netherlands",

number = "5-6",

}

TY - JOUR

T1 - Monte Carlo and energy minimization studies of binary xylene adsorption in AEL and AFI networks

AU - Lucena, S. Mardônio P.

AU - Snurr, Randall Q.

AU - Cavalcante, Célio L.

N1 - Funding Information: Acknowledgements The authors thank CAPES, CNPq and FINEP/ CTPETRO (S.M.P. Lucena and C.L. Cavalcante) and the U.S. National Science Foundation (CTS-0507013).

PY - 2007/12

Y1 - 2007/12

N2 - Adsorption of binary xylene mixtures in AEL and AFI networks was investigated using normal and biased GCMC simulations. Preferential o-xylene adsorption was evidenced in the simulations, as previously reported in single-component experimental data. In contrast to the FAU and MFI sieves, the AEL and AFI networks exhibit surprising azeotropic behavior. The selectivity switches from o-xylene to p-xylene at a gas phase mole fraction of ca. 0.5. Energy minimization was performed in the AlPO4-11 molecular sieve to determine the energy differences between the adsorption sites. The minimization study showed that AlPO4-11 has small adsorption energy differences between sites. The azeotropic behavior of the AEL and AFI networks can be explained using the two patch model proposed by Do and Do (Adsorption 5:319-329, 1999).

AB - Adsorption of binary xylene mixtures in AEL and AFI networks was investigated using normal and biased GCMC simulations. Preferential o-xylene adsorption was evidenced in the simulations, as previously reported in single-component experimental data. In contrast to the FAU and MFI sieves, the AEL and AFI networks exhibit surprising azeotropic behavior. The selectivity switches from o-xylene to p-xylene at a gas phase mole fraction of ca. 0.5. Energy minimization was performed in the AlPO4-11 molecular sieve to determine the energy differences between the adsorption sites. The minimization study showed that AlPO4-11 has small adsorption energy differences between sites. The azeotropic behavior of the AEL and AFI networks can be explained using the two patch model proposed by Do and Do (Adsorption 5:319-329, 1999).

KW - Aluminophosphate

KW - Binary

KW - Monte Carlo

KW - Simulation

KW - Sorption

KW - Xylenes

UR - http://www.scopus.com/inward/record.url?scp=36649025881&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=36649025881&partnerID=8YFLogxK

U2 - 10.1007/s10450-007-9031-7

DO - 10.1007/s10450-007-9031-7

M3 - Article

AN - SCOPUS:36649025881

SN - 0929-5607

VL - 13

SP - 477

EP - 484

JO - Adsorption

JF - Adsorption

IS - 5-6

ER -

Monte Carlo and energy minimization studies of binary xylene adsorption in AEL and AFI networks

Abstract

Funding

Keywords

ASJC Scopus subject areas

Access to Document

Other files and links

Fingerprint

Cite this