A graph theoretic representation and analysis of zeolite frameworks
A graph theoretic representation and analysis of zeolite frameworks
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DOI：
10.1016/j.compchemeng.2021.107548
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发表时间：
2021-09-25
影响因子：
4.3
通讯作者：
Hasan, M. M. Faruque
中科院分区：
文献类型：
--
作者：
Gandhi, Akhilesh;Hasan, M. M. Faruque
沸石是具有周期性骨架结构的微孔材料。晶体骨架的有效表征对于新型沸石的设计和发现非常重要。我们探索了一种图论表示，即单重复单元（SRU），它利用最少的四面体原子（T 节点）及其连接图来描述沸石框架。 SRU 使用拓扑上独特的 T 节点，从而显着减少描述空间。我们还提出了几种识别大型晶体框架 SRU 的方法。在基于优化的方法中，SRU 识别被公式化为旅行商问题 (TSP) 的特殊实例。我们分析了 159 种现有沸石和超过 10,0 0 0 种假设沸石的 SRU，这些沸石均被观察为哈密顿循环图网络。使用 SRU 也可以显着减少 T 节点。例如，大型菱沸石框架在哈密顿图表示中仅使用 12 个 T 节点来表示。此外，SRU 提供了一种系统方法来生成不同 Si/Al 比率的铝替代框架。 (c) 2021 Elsevier Ltd. 保留所有权利。
Zeolites are microporous materials with periodic framework structures. Efficient representation of crys-tal 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 formu-lated as a special instance of traveling salesman problem (TSP). We analyze SRUs of 159 existing and over 10,0 0 0 hypothetical zeolites that are all observed to be Hamiltonian cycle graph networks. Consid-erable 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. (c) 2021 Elsevier Ltd. All rights reserved.