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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >AuToGraFS: Automatic Topological Generator for Framework Structures
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AuToGraFS: Automatic Topological Generator for Framework Structures

机译：AuToGraFS：用于框架结构的自动拓扑生成器

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摘要

Metal-organic frameworks (MOFs) and covalent organic frameworks (COFs) are recently notable examples of highly porous polymer frameworks with a raft of potential applications. Synthesis of these compounds is modular, with "connectors" and "linkers" able to be replaced almost at will in the fabrication of isoreticular frameworks (frameworks with the same underlying topology). The range of components available to form such framework structures is vast, leading to a "combinatorial explosion" problem in predicting which framework compounds might have a set of desired properties. Computational investigations can be used in both predictive and explanatory roles in this research but rely on accurate structural models. In this work, we present our software, AuToGraFS, Automated Topological Generator for Framework Structures, and show some of its advanced functionality in "computational reticular chemistry". AuToGraFS is linked to a fully featured force field to produce fully optimized structures of arbitrary frameworks. AuToGraFS, including a graphical user interface, is publicly available for download.
机译：金属有机骨架（MOF）和共价有机骨架（COF）是高度多孔的聚合物骨架的近来著名的例子，其潜在的应用广泛。这些化合物的合成是模块化的，在制造等网状骨架（具有相同基础拓扑的骨架）时，几乎可以随意替换“连接体”和“连接体”。可用于形成这种框架结构的组分的范围很广，导致在预测哪些框架化合物可能具有一组所需特性时出现“组合爆炸”问题。计算研究可以在此研究中发挥预测和解释作用，但要依靠准确的结构模型。在这项工作中，我们展示了我们的软件AuToGraFS，框架结构自动拓扑生成器，并展示了其在“计算网状化学”中的一些高级功能。 AuToGraFS链接到功能齐全的力场，以生成完全优化的任意框架结构。包括图形用户界面的AuToGraFS可公开下载。

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