Continuous fractional component Monte Carlo simulations of high-density adsorption in metal-organic frameworks

Benjamin J. Sikora, Yamil J. Colón, Randall Q. Snurr*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

8 Scopus citations

Abstract

The continuous fractional component Monte Carlo method, which was designed to overcome difficulties with insertions and deletions of molecules, is modified to include configurational bias Monte Carlo methods and is further extended to binary systems. The modified method is shown to correctly predict adsorption of Ar in silicalite, Xe and Kr in HKUST-1, and enantiomers in a homochiral metal-organic framework. The modified method is also found to be approximately an order of magnitude more efficient in inserting and deleting molecules than traditional configurational bias grand canonical Monte Carlo simulations in dense systems.

Original languageEnglish (US)
Pages (from-to)1339-1347
Number of pages9
JournalMolecular Simulation
Volume41
Issue number16-17
DOIs
StatePublished - Nov 2 2015

Keywords

  • Monte Carlo
  • configurational bias
  • enantioselective separation
  • metal-organic frameworks

ASJC Scopus subject areas

  • Chemistry(all)
  • Information Systems
  • Modeling and Simulation
  • Chemical Engineering(all)
  • Materials Science(all)
  • Condensed Matter Physics

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