Self-diffusion and transport diffusion of light gases in metal-organic framework materials assessed using molecular dynamics simulations

Equilibrium molecular dynamics is used to probe the self-diffusion and transport diffusion of a number of small gas species in several metal-organic framework (MOFs) as a function of pore loading at room temperature. The prospects for exploiting molecular transport properties in MOFs in practical separation process and the future role of molecular dynamic simulations in screening families of MOFs are discussed.