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- W3201046987 abstract "Zeolites are microporous materials with periodic framework structures. Efficient representation of crystal frameworks is important for the design and discovery of new zeolites. We explore a graph-theoretic representation, namely Single Repeating Unit (SRU), which utilizes fewest tetrahedral atoms (T-nodes) and their connectivity graph to describe a zeolite framework. SRUs use topologically distinctive T-nodes, thereby significantly reducing the description space. We also propose several approaches to identify SRUs of large crystallographic frameworks. In the optimization-based approach, SRU identification is formulated as a special instance of traveling salesman problem (TSP). We analyze SRUs of 159 existing and over 10,000 hypothetical zeolites that are all observed to be Hamiltonian cycle graph networks. Considerable reduction in T-nodes is also possible using SRUs. For example, the large Chabazite framework is represented using only 12 T-nodes in the Hamiltonian graph representation. Additionally, SRUs provide a systematic approach to generate Aluminum substituted frameworks for different Si/Al ratios." @default.
- W3201046987 created "2021-09-27" @default.
- W3201046987 creator A5065235636 @default.
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- W3201046987 date "2021-12-01" @default.
- W3201046987 modified "2023-10-02" @default.
- W3201046987 title "A graph theoretic representation and analysis of zeolite frameworks" @default.
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- W3201046987 doi "https://doi.org/10.1016/j.compchemeng.2021.107548" @default.
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