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

Research output: Contribution to journalArticlepeer-review

6 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 languageEnglish (US)
Pages (from-to)477-484
Number of pages8
JournalAdsorption
Volume13
Issue number5-6
DOIs
StatePublished - Dec 2007

Keywords

  • Aluminophosphate
  • Binary
  • Monte Carlo
  • Simulation
  • Sorption
  • Xylenes

ASJC Scopus subject areas

  • Chemistry(all)
  • Chemical Engineering(all)
  • Surfaces and Interfaces

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