Molecular Simulation Study of Hexane Diffusion in Dynamic Metal-0rganic Frameworks

摘要

The modified MM3 force field for describing flexible IRMOF-1 was extended to include other IRMOFs,and a molecular dynamics simulation study was performed on hexane diffusion in IRMOF-1 and IRMOF-16.The self-diffusion coefficients and diffusion pathways of hexane,as well as the mobility of the frameworks were inves-tigated,as a function of both temperature and loading.The results revealed that the diffusion pathway of hexane Was largely influenced by loading,and the flexibility of IRMOF-16 was much larger than that of IRMOF-1.The microscopic information obtained is useful for understanding the diffusion mechanism of chain molecules in dy-namic MOF.