Abstract
Metal-organic frameworks (MOFs) materials are a new type of zeolite-like porous materials with high porosity, high adsorption capacity and good thermal stability, which have attractive application potential in gas adsorption separation, photoelectric performance, catalysis, sensors and other aspects. Computational chemistry can not only break through the limitations of traditional methods, but also provide theoretical basis for the design of the best adsorption materials and the determination of ideal operating circumstances, and realize the shift from the main experience to the quantitative and directional preparation, thus saving a lot of complicated experimental research. As a result, it is important to carry out theoretical research on methane adsorption in MOFs materials. In this research, the adsorption properties, gas separation, seawater desalination and chiral drug separation in MOFs materials were systematically studied by molecular simulation method. This research can provide a new design approach for the synthesis and structural design of MOFs materials, and expand their applications in other fields
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