Molecular dynamics investigation of the self-diffusion of binary mixture diffusion in the metal organic framework Zn (tbip) accounting for framework flexibility

Abstract

The self-diffusion of three equimolar mixtures in the metal-organic framework Zn(tbip) has been investigated by molecular dynamics simulations. The simulations take due account of lattice flexibility. The diffusional characteristics are discussed in relation to molecule properties and lattice geometry. The results show that Zn(tbip) may be a useful material for separating methane/ethane and CO₂/ethane mixtures at low concentrations, and CO₂/methanol mixtures at high concentrations.