Molecular modelling of polyimide membranes for gas separation

Well-equilibrated molecular packing models have been produced for seven different polyimides. For all packings the transport properties (solubility and diffusion coefficient) have been calculated for nitrogen, oxygen and carbon dioxide using the Gusev-Suter method. Comparison with experimental data allowed to validate the quality of the model structures. A significant improvement to former results could be assessed for the predicted selectivity values.