Grand canonical Monte Carlo and molecular dynamics simulations of the structural properties, diffusion and adsorption of hydrogen molecules through poly(benzimidazoles)/nanoparticle oxides composites

Comprehensive structural/molecular simulations have been undertaken to study the poly(benzimidazoles) (PBI) membrane combined with four different nano-oxide materials (ZnO, Al2O3, SiO2 and TiO2) for purification and production of hydrogen from natural gases. Composite membranes were built with different amounts of nano-oxide materials to investigate the influence of nano-oxide content on the PBI membrane performance. Several structural characterizations such as FFV, WAXD and also a thermal one (glass transition temperature) were done to study the structural properties of all simulated membrane cells. Moreover, MSD and adsorption isotherms tasks were used to estimate the diffusivity and solubility of hydrogen molecules through the latter mixed matrix membranes (MMMs), respectively. Permeability and permselectivity of H2 penetrate molecules were also carefully calculated using the aforementioned penetrating factors (diffusivity and solubility). Results show a significant improvement in structural and transport properties by increasing the nanomaterials content, which could be due to the growth of penetration pathways through the membranes. Furthermore, membranes with SiO2 yield the best results compared to other three nano-oxide fillers. H2 gas yields the best results that help the storage and separation of this precious gas from other gas molecules, which present in natural gases. Compared to the previous studies and literature results, the current results are accurate and reliable to describe the structural and transport properties of PBI/nano-oxides composites.