Quantifying large effects of framework flexibility on diffusion in MOFs: CH4 and CO2 in ZIF-8

Emmanuel Haldoupis, Taku Watanabe, Sankar Nair, David S. Sholl

Research output: Contribution to journalArticlepeer-review

150 Scopus citations

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).

Original languageEnglish (US)
Pages (from-to)3449-3452
Number of pages4
JournalChemPhysChem
Volume13
Issue number15
DOIs
StatePublished - Oct 22 2012

Keywords

  • diffusion
  • membranes
  • metal-organic framework
  • molecular dynamics
  • molecular modeling

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