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

M Moshref - Javadi^a and R. Babarao^a,b

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

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

Abstract:

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.

References

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