Construction and Characterization of Structure Models of Crystalline Porous Polymers

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• 作者：Richard Luis Martin ; Maciej Haranczyk
• 刊名：Crystal Growth & Design
• 出版年：2014
• 出版时间：May 7, 2014
• 年：2014
• 卷：14
• 期：5
• 页码：2431-2440
• 全文大小：539K
• 年卷期：v.14,no.5(May 7, 2014)
• ISSN：1528-7505

文摘

Metal鈥搊rganic frameworks (MOFs) and covalent organic frameworks (COFs) are examples of advanced porous polymeric materials that have emerged in recent years. Their crystalline structure and modular synthesis offer unmatched versatility in their design. By exchanging chemical building blocks, one can both explore the unlimited space of possible structural chemistry within an isoreticular (same crystal topology) series and achieve a wide range of alternative topologies. This reticular paradigm potentially enables the design of structures with any desired porosity and internal surface chemistry. Reliable structure models are typically required in order to predict material properties using a broad spectrum of molecular modeling techniques. In this work, we introduce an algorithm for the assembly of crystalline porous polymer structure models which permits precise control over the underlying topologies of the generated models. This tool has been applied to high-throughput combinatorial structure enumeration and optimization-based automated design. Here, we demonstrate applications of this tool in crystal structure modeling tasks for both MOFs and COFs. Our algorithm is made available within our open source Zeo++ software suite.