3D computer simulation of zeolite A crystal growth
Review articleOpen access
Abstract:

AbstractAtomic force microscopy (AFM) and recent developments in scanning electron microscopy (SEM) are helping improve our understanding of the surface of microporous materials. Computer simulation is an invaluable tool for probing chemical information from the images generated. Zeolites seem to grow via the deposition of layers. Nutrient presumably attaches until a minimum in surface energy, is reached at which point growth stops until nucleation of a fresh layer occurs. The height of these layers can always be related to some element of the zeolite structure Simulating crystal growth necessitates the definition of growth sites and corresponding nutrient attachment probabilities. Iteration of these probabilities to match simulation with experimental topography leads to values which reflect the surface chemistry occurring. This has been achieved successfully in two dimensions for zeolite A.Here we report the first ever three dimensional simulation of a growing zeolite. The simulation can currently generate zeolite A crystals up to 200 nm along each edge, corresponding, to 5 million array elements. The simulation can accurately mirror varying surface topographies and morphologies. Expression of facets, degree of terrace nucleation, terrace shape and behaviour upon coalescence can all be controlled based on choice of growth probabilities.

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