Molecular Simulation Exploration Of Gas Separation Performance In Metal-Organic Frameworks

Metal-Organic Frameworks (MOFs), a new class of functional nanomaterials, have complex structures and good performances. The materials have attracted much attention in the fields of gas storage and separation, catalysis, bio-medical, medicine manufacturing and so on, making them become a research focus in material aspect. Computational chemistry is a new and rapidly developing research method. Through this method, researchers can easily study the structure-performance relationship of the materials and conduct large-scale pre-screening of materials. This method saves a lot of material and human resources compared to traditional experimental research method.In this paper, computational chemistry method was used to study the adsorption separation performance of MOFs in flue gas and natural gas and some useful conclusions were obtained. The contents of this paper mainly include:1. The separation and purification performance of UiO-66(Zr) material was studied in flue gas and natural gas, along with the performance of UiO-66(Zr) for the simultaneous desulfurization and decarburization. The results show that UiO-66(Zr) series not only have a good separation performance for CO2/N2and H2S/CH4systems, but also an excellent ability to simultaneous desulfurization and decarburization, which makes them promising alternative materials to traditional porous zeolite and activated carbon in industrial applications.2. The impact of trace impurities (H2O, SO2) on the flue gas separation performance of UiO-66(Zr) material was studied. The research tools included the radial distribution function, the center of mass distribution, infinite dilution heat of adsorption and so on. The results show that the impact of trace impurities is negligible.3. The impact of the organic ligand modification of UiO-66(Zr) on the adsorption separation performance was studied. The gas mixture is H2S/CH4mixture. The results show that the interactions between the materials and the gas components are enhanced by the modifying groups. Therefore, the adsorption separation performances of the materials are increased. In addition, when adsorbents are selected for the actual industrial production, the adsorption selectivity and working capacity of the adsorbent should be investigated at the same time.