Molecular simulation of CO2, N2 and CH4 adsorption and separation in ZIF-78 and ZIF-79

@inproceedings{Li2011MolecularSO,
  title={Molecular simulation of CO2, N2 and CH4 adsorption and separation in ZIF-78 and ZIF-79},
  author={Bo Jheng Li and Shihao Wei and Liang Chen},
  year={2011}
}
In this study, we investigated the adsorption and separation behaviours of CO2, N2 and CH4 in ZIF-78 and ZIF-79 by means of grand canonical Monte Carlo methods. Our simulations indicate that preferential adsorption sites are mainly located at the regions where guest molecules can maximise interactions with the imidazolate (IM) linkers. The –NO2 and –CH3 functional groups are not the major binding sites that directly bind the guest molecules. Instead, they alter the electronic structure and… CONTINUE READING