氦气是一种极其重要却又十分稀缺的资源。在中国，氦气的主要来源是从天然气中提取。天然气中氦气的含量较低，因此提取的难度较大，天然气膜分离提氦技术是近年来比较热门的技术，但该项技术目前尚不成熟，实际实验的难度较大，通过分子动力学（molecular dynamics, MD）模拟就可以很好地解决相关的问题。综述了近年来用于MD模拟天然气膜分离提氦热门的膜材料，采用MD模拟时膜模型的构建方法，模拟力场的选择以及对膜材料分离性能的评价方法。二维类石墨烯薄膜和混合膜材料是目前比较热门的膜材料，COMPASS和UFF力场的应用比较广泛，氦透过大多数膜材料的能量势垒较低，多数膜材料对氦气和甲烷的选择性和渗透率都较高，研究结果对膜分离天然气提氦实际投产具有很好的指导意义。

Helium is recognized as an extremely important yet highly scarce resource. In China, helium is primarily extracted from natural gas, where its low concentration presents significant challenges for extraction. Membrane separation technology for helium extraction from natural gas has been increasingly studied in recent years. However, the technology is still considered immature, and substantial experimental difficulties are encountered. Molecular dynamics (MD) simulations were employed as an effective approach to address these challenges. Recent advancements in membrane materials for MD simulations in helium extraction from natural gas were reviewed. Emphasis was placed on the methods used for constructing membrane models, the selection of simulation force fields, and the techniques applied to evaluate the separation performance of membrane materials. Two dimensional graphene like thin films and hybrid membrane materials were currently popular membrane materials. COMPASS and UFF force fields have a wide range of applications. The energy barrier for helium to pass through most membrane materials is low, and most membrane materials have high selectivity and permeability for helium and methane. The research results have good guiding significance for the practical production of membrane separation and helium extraction from natural gas.