Molecular Simulation Studies of the Diffusion of Methane, Ethane, Propane, and Propylene in ZIF-8

Research output: Contribution to journalArticle

44 Citations (Scopus)


ZIF-8 is a strong candidate for propane/propylene separation, which is regarded as one of the most industrially demanding. Molecular simulation of this separation must account for the flexibility of the structure, which enables the adsorption and diffusion of molecules with kinetic diameter larger than the apertures of the pores. Moreover, this simulation requires modeling subtle changes since the strong sieving effect upon the mixture depends on the very small differences between propane and propylene molecular sizes (∼0.2 Å). In this work, a new force-field for the ZIF-8 structure has been developed from DFT calculations in simplified structures. The new parameter set reproduces structural properties in very good agreement with the experimental measurements reported in literature. Molecular dynamics simulations and the Widom test particle insertion method were then employed for the calculation of diffusivities, activation energies and adsorption properties of propane and propylene. The results are in agreement with experiments and demonstrate that the sieving of such a mixture is a kinetic driven separation process.

Original languageEnglish
Pages (from-to)27028-27037
Number of pages10
JournalJournal of Physical Chemistry C
Issue number48
Publication statusPublished - 9 Nov 2015


ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Surfaces, Coatings and Films
  • Physical and Theoretical Chemistry

Cite this