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Metal–organic frameworks(MOFs),composed of metal ions or metal clusters as nodes and organic linkers have received considerable attention and achieved fast development due to their wide applications in gas adsorption,storage,separation,catalysis,sensing,molecular recognition,drug delivery,and biomedicine.In this talk,I would like to introduce the recent work of MOFs in our group by the computational simulations in predicting(and/or refining)crystal structures and intrinsic properties of MOFs,adsorption and diffusion of gas molecules in MOFs.All these demonstrate that molecular simulation is a powerful tool in both fundamental understanding and practical application of MOFs.Our results will stimulate both experimental and theoretical efforts for further pushing forward the relevant fields.