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

Research output: Contribution to journalArticlepeer-review

14 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 languageEnglish (US)
Pages (from-to)89-96
Number of pages8
JournalMicroporous and Mesoporous Materials
Volume111
Issue number1-3
DOIs
StatePublished - Apr 15 2008

Keywords

  • Aluminophosphate
  • Monte Carlo
  • Simulation
  • Sorption
  • Xylene

ASJC Scopus subject areas

  • Chemistry(all)
  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials

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