Communication

Quantifying Large Effects of Framework Flexibility on Diffusion in MOFs: CH4 and CO2 in ZIF-8

  1. Emmanuel Haldoupis,
  2. Dr. Taku Watanabe,
  3. Prof. Sankar Nair,
  4. Prof. David S. Sholl*

Article first published online: 18 JUL 2012

DOI: 10.1002/cphc.201200529

Issue

ChemPhysChem

ChemPhysChem

Volume 13, Issue 15, pages 3449–3452, October 22, 2012

Additional Information

How to Cite

Haldoupis, E., Watanabe, T., Nair, S. and Sholl, D. S. (2012), Quantifying Large Effects of Framework Flexibility on Diffusion in MOFs: CH4 and CO2 in ZIF-8. ChemPhysChem, 13: 3449–3452. doi: 10.1002/cphc.201200529

Author Information

  1. School of Chemical & Biomolecular Engineering, Georgia Institute of Technology, Atlanta, GA, 30332-0100 (USA)

*School of Chemical & Biomolecular Engineering, Georgia Institute of Technology, Atlanta, GA, 30332-0100 (USA)

Publication History

  1. Issue published online: 12 OCT 2012
  2. Article first published online: 18 JUL 2012
  3. Manuscript Received: 29 JUN 2012

Funded by

  • DOE ARPA-E

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Keywords:

  • diffusion;
  • membranes;
  • metal-organic framework;
  • molecular dynamics;
  • molecular modeling
Thumbnail image of graphical abstract

Breathe in, breathe out: Efficient methods are introduced for assessing the role of framework flexibility on molecular diffusion in metal-organic frameworks (MOFs) that does not require defining a classical forcefield for the MOF. These methods combine ab initio MD of the MOF with classical MD simulation of the diffusing molecules. The effects of flexibility are shown to be large for CH4, but not for CO2, in ZIF-8 (see picture).

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