Molecular Simulation Study Of Gas Adsorption And Selectivity In Metal-Organic Frameworks

Metal-Organic Frameworks(MOFs),"soft" analogues of zeolites,is a new class of nanoporous materials.MOFs having extremely high porosities, chemical diversity and tailored materials as robust solids with high thermal stability and well-defined pore sizes are promising materials for gases storage,separation,and catalyst.Computational chemistry,including molecular simulation and quantum chemistry,can not only overcome the limitations of traditional methods,but also provide theoretical guidance for the design of optimal adsorbents and the determinations of optimal industrial operations.It saves a lot of time for complicated experimental work and realizes the transformation from the experimental to quantification.So,theoretical studies of fluid behaviors in MOFs will be very useful for the application of these materials.In this work,gas storage,separation and diffusion in MOFs have been carried out using molecular simulations.The main contents and findings are summarized as follows.1.Quantum chemical calculations were used to study the structure optimization,it can make the scientist jump over a long time of experimentation,however,know the quality of new MOFs.2,Quantum chemical calculations were also used to calculate the point charge of the MOFs,with the help of point charge it becomes possibly to calculate the gas adsoprtion and selectivity of MOFs.3,GCMC simulations were conducted to systematically evaluate the gas adsorption separation in IRMOF-1 and new MOFs base on IRMOF-1. It will instruct real experimentation in the future.