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Publication Detail
Structure Prediction of Microporous Materials
  • Publication Type:
  • Authors:
    Bell RG
  • Publication date:
  • Pagination:
    1, 25
  • ISBN-13:
  • Status:
  • Book title:
    Modelling and Simulation in the Science of Micro- and Meso-Porous Materials
Structure enumeration and prediction of microporous materials is a key area of research due to the wide field of application of such materials, and the infinite variety of possible pore dimensions. Zeolites in particular have a long history of the enumeration of hypothetical structures. This arises from their framework structures being based on four-connected nets, which has inspired crystallographers and structural chemists to envisage new structure types. In recent decades the use of powerful computers has assisted in the automated enumeration of potential structures, to the extent that there are now databases containing millions of hypothetical materials. Enumeration procedures include systematic searches of crystallographic space, combinatorial tiling theory, and automated assembly of building units. Further developments concern the evaluation and characterization of the predicted structures, including realizability as synthetic materials. The widely used technique of energy minimization allows relative heats of formation to be calculated, leading to an initial thermodynamic screening. The vast number of framework structures deemed energetically accessible has led to the consideration of other criteria for their evaluation. These principally comprise (1) detailed analysis of the range of local bonding distances (LID criteria), (2) framework flexibility via the rigid unit modes, considered essential in a synthesizable material, and (3) decomposition of the framework topology into simple packing units, including natural building units, whose structures should not exceed a certain size and complexity. Taken together, these criteria represent a major advance in understanding synthetic feasibility of microporous framework materials. Another possible avenue is to adopt targeted synthetic methods, whose products possess a restricted range of structural features and thus are less challenging to predict. An example is the recently developed ADOR procedure.
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