Liu Yilin, Li Na, Cui Xin, Yan Weichao, Su Jincai, Jin Liwen
School of Human Settlements and Civil Engineering, Xi'an Jiaotong University, No. 28 Xianning West Road, Xi'an 710049, China.
School of Chemical Engineering and Technology, Xi'an Jiaotong University, No. 28 Xianning West Road, Xi'an 710049, China.
Membranes (Basel). 2022 Dec 15;12(12):1274. doi: 10.3390/membranes12121274.
Gas membrane separation technology is widely applied in different industry processes because of its advantages relating to separation performance and economic efficiency. It is usually difficult and time consuming to determine the suitable membrane materials for specific industrial separation processes through traditional experimental research methods. Molecular simulation is widely used to investigate the microscopic morphology and macroscopic properties of materials, and it guides the improvement of membrane materials. This paper comprehensively reviews the molecular-level exploration of the dominant mechanism and influencing factors of gas membrane-based separation. The thermodynamics and kinetics of polymer membrane synthesis, the molecular interactions among the penetrated gases, the relationships between the membrane properties and the transport characteristics of different gases in the composite membrane are summarized and discussed. The limitations and perspectives of the molecular simulation method in the study of the gas membrane separation process are also presented to rationalize its potential and innovative applications. This review provides a more comprehensive reference for promoting the materials' design and engineering application of the gas separation membrane.
气体膜分离技术因其在分离性能和经济效益方面的优势而广泛应用于不同的工业过程。通过传统的实验研究方法来确定适用于特定工业分离过程的膜材料通常既困难又耗时。分子模拟被广泛用于研究材料的微观形态和宏观性质，并指导膜材料的改进。本文全面综述了基于气体膜分离的主导机制和影响因素的分子水平探索。总结并讨论了聚合物膜合成的热力学和动力学、渗透气体之间的分子相互作用、复合膜中膜性能与不同气体传输特性之间的关系。还介绍了分子模拟方法在气体膜分离过程研究中的局限性和前景，以使其潜在的创新应用更加合理。本综述为推动气体分离膜的材料设计和工程应用提供了更全面的参考。
