Structure Prediction of Microporous Materials

摘要: Abstract Structure enumeration and prediction of microporous materials is a key area research due to the wide field application such materials, infinite variety possible pore dimensions. Zeolites in particular have long history hypothetical structures. This arises from their framework structures being based on four-connected nets, which has inspired crystallographers structural chemists envisage new structure types. In recent decades use powerful computers assisted automated potential structures, extent that there are now databases containing millions materials. Enumeration procedures include systematic searches crystallographic space, combinatorial tiling theory, assembly building units. Further developments concern evaluation characterization predicted including realizability as synthetic The widely used technique energy minimization allows relative heats formation be calculated, leading an initial thermodynamic screening. vast number deemed energetically accessible led consideration other criteria for evaluation. These principally comprise (1) detailed analysis range local bonding distances (LID criteria), (2) flexibility via rigid unit modes, considered essential synthesizable material, (3) decomposition topology into simple packing units, natural whose should not exceed certain size complexity. Taken together, these represent major advance understanding feasibility Another avenue adopt targeted methods, products possess restricted features thus less challenging predict. An example recently developed ADOR procedure.