Abstract
Abstract Three-dimensional cellular automata (CA) models for cage template reactions in sodalites are developed. The CA's basic structure of cells and their neighborhood relations in sodalites is defined by their body-centered cubic net of cages. They are connected via four- and six-ring windows, with transport mechanism only allowed via the six-ring windows. Cage reactions are encoded in the CA's transformation rules. Two reactions are modelled: The decomposition of the permanganate ion in the sodalite cage at elevated temperatures and the transformation of the nitrite sodalite to the carbonate nosean in a CO2 atmosphere. In both cases parameters are extracted which can be compared with experimental results, showing a good agreement. Advantageous features of such CA are: The possibility to extract the contributions of single reaction steps, easy examination of the influence of crystallite shapes. Furthermore, the influence of the reaction's confinement on the cages and their connections are naturally included in these models.
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