Molecular dynamics simulations on gate opening in ZIF-8: Identification of factors for ethane and propane separation
KAUST DepartmentPhysical Sciences and Engineering (PSE) Division
KAUST Catalysis Center (KCC)
Advanced Membranes and Porous Materials Research Center
Chemical and Biological Engineering Program
Chemical Science Program
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AbstractGate 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.
SponsorsWe are grateful for the generous financial support from the King Abdullah University of Science and Technology. We thank Dr. Marco Sant for useful discussions. Y. Pan acknowledges SABIC for a postdoctoral fellowship (35000000012-04).
PublisherAmerican Chemical Society (ACS)
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