Simulations of gas transport in membranes based on polynorbornenes functionalized with substituted imide side groups

This paper studies the diffusive and sorption steps of several gases across membranes cast from poly(N-phenyl-exo,endo-norbornene-5,6-dicarboximide) chloroform solutions. Chains packing effects on gas transport was investigated by conducting a parallel study on the permeation characteristics of membranes cast from hydrogenated poly(N-phenyl-exo,endo-norbornene-5,6-dicarboximide) chloroform solutions. The permeability coefficients of several gases in the two membranes were measured finding that hydrogenation of the norbornene moieties decreases gas permeability. The transition states approach was used to determine the trajectories of the gases in the two types of membranes from which the diffusion coefficients were obtained. Monte Carlo techniques based on the Widom method were used to simulate gas sorption process as a function of pressure. The values of the solubility coefficients thus obtained undergo a relatively sharp drop at low pressures approaching to a constant value as pressure increases. With the exception of carbon dioxide, pretty good agreement between the experimental and simulated values of the permeability coefficient is found for the gases studied.