A study was made of gas diffusion within a metal-organic framework and the observed diffusion was compared with known behaviors in zeolites. Using grand canonical Monte Carlo and equilibrium molecular dynamics, the adsorption isotherm and self-, corrected, and transport diffusivities were calculated for argon in the CuBTC metal-organic framework. The results indicated that diffusion of Ar in CuBTC was very similar to Ar diffusion in silica zeolites in magnitude, concentration, and temperature dependence. This conclusion appeared to apply to a wide range of MOF structures.

Molecular Dynamics Simulations of Gas Diffusion in Metal-Organic Frameworks: Argon in CuBTC. Skoulidas, A.I.: Journal of the American Chemical Society, 2004, 126[5], 1356-7