In the proposed project I aim to develop a set of design tools to guide the synthesis of new zeolite-like frameworks, through a thorough understanding of the link between framework topology and energetics. Zeolites and related crystalline microporous solid s constitute an industrially important class of materials with significant applications as catalysts, adsorbents and ion-exchangers. The wide scope of their use originates from the fact that they span a uniquely large spectrum of easily synthesised structu res, making it possible to select a framework which most ideally suits the desired application. Unfortunately, until now no general method existed to guide the development of such frameworks. In previous work, I demonstrated for zeolite frameworks correspo nding to simple tilings (ST) that decomposition of the frameworks into sets of polyhedral tiles, and subsequent analysis of the resulting face-size distribution, yielded powerful insights into the feasibility of their synthesis. In the proposed project, I will build upon this foundation, to generalise the predictive power of the methodology through: (1) Expansion of the methodology to frameworks corresponding to non-simple tilings (NST). (2) Expansion of the methodology to non all-silica frameworks. (3) Dev elopment of a novel methodology to understand the effect of templates on the type of framework formed (ST or NST). I will work towards these goals by a multidisciplinary approach, combining computational chemistry calculations with mathematical insights fr om Tiling Theory. More specifically, force-field calculations on (enumerated-hypothetical) frameworks will be employed to study the first two points while the effect of templates will be investigated using advanced molecular dynamics and Monte Carlo calcul ations. Finally, where possible, predictions of novel frameworks and/or routes towards them will be experimentally verified in cooperation with the in-house zeolite synthesis group.
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