Parallel tempering simulations of liquid-phase adsorption of n-alkane mixtures in zeolite LTA-5A

Sudeep Punnathanam, Joeri F.M. Denayer, Inge Daems, Gino V. Baron, Randall Q Snurr

Research output: Contribution to journalArticle

17 Scopus citations

Abstract

Adsorption of n-alkane mixtures in the zeolite LTA-5A under liquid-phase conditions has been studied using grand canonical Monte Carlo (GCMC) simulations combined with parallel tempering. Normal GCMC techniques fail for some of these systems due to the preference of linear molecules to coil within a single cage in the zeolite. The narrow zeolite windows severerly restrict interactions of the molecules, making it difficult to simulate cooperative rearrangements necessary to explore configuration space. Because of these reasons, normal GCMC simulations results show poor reproducibility in some cases. These problems were overcome with parallel tempering techniques. Even with parallel tempering, these are very challenging systems for molecular simulation. Similar problems may arise for other zeolites such as CHA, AFX, ERI, KFI, and RHO having cages connected by narrow windows. The simulations capture the complex selectivity behavior observed in experiments such as selectivity inversion and azeotrope formation.

Original languageEnglish (US)
Pages (from-to)762-769
Number of pages8
JournalJournal of Physical Chemistry C
Volume115
Issue number3
DOIs
StatePublished - Jan 27 2011

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films

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