Theoretical Simulation and Calculation

In conclusion, as a new generation of porous materials, PAFs are a class of material with intrinsic micropores composed of covalent bonds. Both experiments and theoretical simulation and calculation have shown the potential applications of PAFs in gas storage and separation, the adsorption of organic pollutions and many other fields. Besides, due to their high physicochemical stability and surface area, PAFs are good candidates as host materials that can be loaded with guest molecules or be modified by incorporation of functional groups for specific applications. 

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