- Molecular dynamics investigation of the self-diffusion of binary mixture diffusion in the metal-organic framework Zn(tbip) accounting for framework flexibility
- Microporous and Mesoporous Materials
- Volume | Issue number
- 143 | 1
- Pages (from-to)
- Document type
- Faculty of Science (FNWI)
- Van 't Hoff Institute for Molecular Sciences (HIMS)
- 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.
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