Molecular simulation of self- and transport diffusion of mixtures in metal-organic frameworks

David Dubbeldam*, Donald E Ellis, Randall Q Snurr

*Corresponding author for this work

Research output: Chapter in Book/Report/Conference proceedingConference contribution


Molecular dynamics (MD) simulations of self- and transport diffusion in metal-organic frameworks (MOFs) were performed. Self-diffusion coefficients in MOF-5 for methane, n-pentane, n-hexane, n-heptane, and cyclohexane were presented. They were of the same order of magnitude as in silicalite. Almost simultaneously, diffusion of argon in another MOF, Cu-BTC, was also carried out. This study probed the dependence of self- and transport diffusion over a wide range of pore loadings at room temperature. The two diffusivities differed by almost two orders of magnitude at high pore loadings. Detailed molecular simulations of mixture diffusion were presented in various MOFs topologies, i.e., the IRMOFs of Yaghi et al., Cu-BTC and some of the paddlewheel structures synthesized by the Hupp group. The self- and transport diffusivities were obtained from the Einstein equation using MD. The effect of confinement and topology on the selectivity in a mixture was evaluated. Adsorption isotherms and diffusion coefficients were presented for binary mixtures of CO2/N2 as well as ternary mixtures of hexane/2-methylpentane/2,2-dimethylbutane. For reference, the single component adsorption isotherms and diffusivities were also calculated. This is an abstract of a paper presented at the 2006 AIChE National Meeting (San Francisco, CA 11/12-17/2006).

Original languageEnglish (US)
Title of host publication2006 AIChE Annual Meeting
StatePublished - Dec 1 2006
Event2006 AIChE Annual Meeting - San Francisco, CA, United States
Duration: Nov 12 2006Nov 17 2006

Publication series

NameAIChE Annual Meeting, Conference Proceedings


Other2006 AIChE Annual Meeting
Country/TerritoryUnited States
CitySan Francisco, CA

ASJC Scopus subject areas

  • Biotechnology
  • Chemical Engineering(all)
  • Bioengineering
  • Safety, Risk, Reliability and Quality


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