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.

已经进行了全面的结构/分子模拟，以研究聚苯并咪唑（PBI）膜与四种不同的纳米氧化物材料（ZnO，Al ₂ O ₃，SiO ₂和TiO _{2）的结合}），用于从天然气中提纯和生产氢气。用不同数量的纳米氧化物材料构建复合膜，以研究纳米氧化物含量对PBI膜性能的影响。进行了几种结构表征，例如FFV，WAXD和热力学（玻璃化转变温度），以研究所有模拟膜细胞的结构特性。此外，MSD和吸附等温线任务分别用于估计氢分子通过后者的混合基质膜（MMM）的扩散率和溶解度。H _2的渗透性和选择性还使用上述渗透因子（扩散率和溶解度）仔细计算了渗透分子。结果表明，通过增加纳米材料的含量可以显着改善结构和运输性能，这可能是由于穿过膜的渗透途径的增长所致。此外，与其他三种纳米氧化物填料相比，具有SiO _2的膜可获得最佳结果。H ₂气体产生的最佳结果有助于将这种珍贵气体与天然气中存在的其他气体分子进行存储和分离。与以前的研究和文献结果相比，当前的结果准确而可靠地描述了PBI /纳米氧化物复合材料的结构和传输性能。