Molecular Simulation Study of Hexane Diffusion in Dynamic Metal-0rganic Frameworks
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.
作 者： XUE,Chunyu ZHONG,Chongli 作者单位： Laboratory of Computational Chemistry,Department of Chemical Engineering,Beifing University of Chemical Technology,Beijing 100029,China 刊 名： 中国化学（英文版） SCI 英文刊名： CHINESE JOURNAL OF CHEMISTRY 年，卷(期)： 2009 27(3) 分类号： O6 关键词： Diffusion chain molecule molecular simulation flexibility metal-organic framework