Molecular dynamics simulations on gate opening in ZIF-8: Identification of factors for ethane and propane separation

Bin Zheng, Yichang Pan, Zhiping Lai, Kuo-Wei Huang

Research output: Contribution to journalArticlepeer-review

52 Scopus citations

Abstract

Gate opening of zeolitic imidazolate frameworks (ZIFs) is an important microscopic phenomenon in explaining the adsorption, diffusion, and separation processes for large guest molecules. We present a force field, with input from density functional theory (DFT) calculations, for the molecular dynamics simulation on the gate opening in ZIF-8. The computed self-diffusivities for sorbed C1 to C3 hydrocarbons were in good agreement with the experimental values. The observed sharp diffusion separation from C2H6 to C3H8 was elucidated by investigating the conformations of the guest molecules integrated with the flexibility of the host framework. © 2013 American Chemical Society.
Original languageEnglish (US)
Pages (from-to)8865-8872
Number of pages8
JournalLangmuir
Volume29
Issue number28
DOIs
StatePublished - Jun 28 2013

ASJC Scopus subject areas

  • Spectroscopy
  • Materials Science(all)
  • Surfaces and Interfaces
  • Electrochemistry
  • Condensed Matter Physics

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