Gas separation of carbon dioxide (CO₂) and methane (CH₄) from landfill gas (LFG) is very crucial to be undertaken to treat significant greenhouse gases (GHG) emitted to the atmosphere. Among the well-developed conventional technologies, membrane has drawn a huge attraction from many researchers to leverage on its application, which favors an efficient and environmentally safe process. In membrane technology, inorganic membrane type requires a complex and pricey fabrication process which is contradictory from the polymeric membrane features. The impressive gas permeability and acceptable value of selectivity possessed by polymeric membranes has contributed to its main attractiveness over the other types of membranes available. Besides, the frequent approach used which is through experimental methods requires complicated procedures and possess high difficulty to obtain a defect-free membrane sample. In this work, 6FDA-durene has been investigated by employing a molecular simulation approach to further examine its fractional free volume within the membrane matrix and transport properties. The structure creation of complete framework and the analysis of project deliverables has been adopted through a molecular dynamic simulation in Materials Studio software. FFV value obtained based on the simulated framework is 0.1743 which establishes about 3.15% deviation to the published experimental works. Upon the increment of operating temperature, most of the gasses would be in their activation condition and possess higher gas diffusivities and permeabilities. However, with increasing operating pressure simulation, the membrane framework was compressed and reached its asymptotic limit at 7 atm which acts as a maximum point when the membrane system becomes saturated. In both cases, the selectivity of CO₂/CH₄ gas pairs are validated with low percentage deviation (less than 10%) towards the reported experimental works hence affirms the reliability of results and methodology conducted.

二氧化碳（CO ₂）和甲烷（CH _{4 ）的气体分离}) 来自垃圾填埋气 (LFG) 对处理排放到大气中的大量温室气体 (GHG) 至关重要。在成熟的传统技术中，膜已经吸引了许多研究人员对其应用的巨大吸引力，这有利于高效和环境安全的工艺。在膜技术中，无机膜类型需要复杂且昂贵的制造过程，这与聚合物膜的特性相矛盾。聚合物膜具有令人印象深刻的透气性和可接受的选择性值，这使其对其他可用的膜具有主要吸引力。此外，通过实验方法使用的常用方法需要复杂的程序并且难以获得无缺陷的膜样品。在这项工作中，通过采用分子模拟方法对 6FDA-durene 进行了研究，以进一步检查其在膜基质内的自由体积分数和传输特性。通过Materials Studio软件中的分子动力学模拟，采用了完整框架的结构创建和项目可交付成果的分析。基于模拟框架获得的 FFV 值为 0.1743，与已发表的实验作品存在约 3.15% 的偏差。随着工作温度的升高，大部分气体将处于活化状态并具有较高的气体扩散率和渗透率。然而，随着工作压力模拟的增加，膜框架被压缩并在 7 atm 处达到其渐近极限，当膜系统变得饱和时，该极限充当最大值。在这两种情况下，CO 的选择性₂ /CH ₄气体对经过验证，与报告的实验工作具有低百分比偏差（小于10％），因此肯定了结果和方法的可靠性。