(350d) Impact of Flexiblity on Gas Diffusion in Interpenetrated Metal Organic Frameworks

Babarao, R., RMIT University
Javadi, M. M., RMIT University
Impact of flexibillity on gas diffusion in interpenetrated metal organic frameworks

M Moshref - Javadia and R. Babaraoa,b

aSchool of Science, RMIT University, Melbourne, Victoria 3001, Australia

bCommonwealth Scientific and Industrial Research Organisation (CSIRO) Manufacturing, Clayton, Victoria 3169, Australia


Interpenetrated metal organic frameworks have evolved as a novel group of porous materials for gas adsorption and separation. They exhibit improved stability, selective adsorption, increased gas sorption, and tunability of physical and chemical properties. In most of the simulation studies, the frameworks were considered as rigid structures with fixed atomic positions. However, in reality, these structures show various types of flexibilities such as vibrations and linker rotations. In this work, by examining the dynamic behaviour of gas molecules in a series of interpenetrated frameworks with fully rigid versus fully flexible structures, novel insights into the characteristics of porous interpenetrated frameworks were presented. The results showed that gas - framework interactions, and gas diffusion highly depend on the linker type, gas loading, temperature, and most importantly dynamics of the lattice. The results obtained are of significance to the design and manipulation of porous interpenetrated metal organic frameworks with optimal properties for gas adsorption/separation applications.


  1. Ramsahye, N. A., et al. "Adsorption and diffusion of light hydrocarbons in UiO-66 (Zr): a combination of experimental and modeling tools." The Journal of Physical Chemistry C118.47 (2014): 27470-27482.
  2. Babarao, R, et al. "Interpenetrated zirconium–organic frameworks: small cavities versus functionalization for CO2 " The Journal of Physical Chemistry C 120.24 (2016): 13013-13023.