分子模拟技术在膜分离技术领域的应用

Application of molecular simulation technology in the field of membrane separation technology

膜分离技术发展迅速,已成为人类社会发展和工业生产中至关重要的环节,但对膜的微观结构及小分子在膜内传质机理的认识与解释还有欠缺.随着分子动力学(MD)和相关模拟技术的不断发展,分子模拟逐步实现了从原子和分子尺度对膜结构与跨膜传质机理的理论研究.分别介绍了分子模拟技术在反渗透、气体分离、渗透汽化以及其他膜分离技术领域的研究进展,以期通过基础理论研究,指导新一代面向不同应用领域的特定用途的高性能膜材料开发,以及膜过程的设计与优化.

Membrane separation technology develops rapidly and has become a vital link in the social development and industrial production. However, the understanding and explanation of the microstructure of membranes and the mass transfer mechanism of small molecules in the membrane are still lacking. With the development of molecular dynamics(MD) and related simulation techniques, molecular simulation has gradually realized the theoretical study of membrane structure and transmembrane mass transfer mechanism at atomic and molecular scales. In this paper, the research progress of molecular simulation technology in reverse osmosis, gas separation, pervaporation and other aspects of membrane separation technology are introduced. The development of new generation of high performance membrane materials for different applications and the design and optimization of membrane process are guided by the research of basic theory.