Our study employed Molecular dynamics (MD) simulations using BIOVIA Materials Studio 2021 software programs to analyze neat and mixed matrix membranes (MMMs) for their solubility behaviour, thermodynamics, mechanical properties, and separation properties. The d-space, followed by the Matrimid 5218 (MAT) membranes’ amorphous state, was enhanced by adding particles to their structure. Furthermore, Calix[4]arene (CA) particles lead to improved membrane physicochemical properties, such as fractional free volume (FFV), glass transition temperature (Tg), Young's Modulus (E), shear modulus (G), and bulk modulus (B), which are indicators of improved thermal resistance and transport capacity. Besides, the N₂, CH₄, and CO₂ gases’ transport properties and performance of membrane structures were analyzed in terms of their diffusivity, solubility, permeability, and selective behaviours. Based on MC simulations, increasing pressure results in a significant increase in gas adsorption, and CO₂ is more readily absorbed than N₂ or CH₄, thanks to the robust interaction between the CO₂ molecule and membrane structures. There were significant improvements in the CO₂ permeability of MMMs filled with 0.75% CA particles compared to the neat MAT. Moreover, the MMMs were found to have improved selectivity in CO₂/N₂ and CO₂/CH₄ in comparison with neat membranes. Lastly, the measuring results of transport properties indicated that the MAT-CA (0.75%) membrane is proper for industrial applications, including the treatment of natural gas.

我们的研究采用分子动力学 (MD) 模拟，使用 BIOVIA Materials Studio 2021 软件程序来分析纯基质膜和混合基质膜 (MMM) 的溶解度行为、热力学、机械性能和分离性能。d空间，随后是 Matrimid 5218 (MAT) 膜的无定形状态，通过在其结构中添加颗粒得到增强。此外，杯[4]芳烃 (CA) 颗粒可改善膜的物理化学性质，例如自由体积分数 (FFV)、玻璃化转变温度 (Tg)、杨氏模量 (E)、剪切模量 (G) 和体积模量 ( B)，它们是改进的热阻和传输能力的指标。此外，N ₂、CH ₄和 CO ₂气体的传输特性和膜结构的性能根据它们的扩散率、溶解度、渗透性和选择性行为进行了分析。根据 MC 模拟，增加压力会导致气体吸附显着增加，并且 CO _{2比 N 2}或 CH ₄更容易被吸收，这要归功于 CO ₂分子和膜结构之间的稳健相互作用。与纯 MAT 相比，填充有 0.75% CA 颗粒的 MMM 的CO ₂渗透性有显着改善。此外，发现 MMM 在 CO ₂ /N ₂和 CO ₂ /CH _{4中具有改进的选择性}与纯膜相比。最后，传输性能的测量结果表明，MAT-CA (0.75%) 膜适用于工业应用，包括天然气处理。