MOFomics: Computational pore characterization of metal-organic frameworks
MOFomics: Computational pore characterization of metal-organic frameworks
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DOI：
10.1016/j.micromeso.2012.07.049
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发表时间：
2013-01-01
影响因子：
5.2
通讯作者：
Floudas, Christodoulos A.
中科院分区：
文献类型：
--
作者：
First, Eric L.;Floudas, Christodoulos A.
微孔材料，如沸石和金属有机框架（MOFs），通常被认为是形状选择性分离和催化。随着大量的已知和假设的结构，需要计算技术来确定最有前途的结构的应用。我们已经开发了一个自动化的计算框架的基础上优化，几何和图形算法，充分表征的三维孔结构的MOFs。我们的方法自动识别的门户网站，渠道和笼子的MOF和描述他们的几何形状和连接。此外，我们还计算了感兴趣的数量，包括孔径分布，可访问的体积，可访问的表面积，孔限制直径，和最大的空腔直径。我们的计算框架已被应用到800多个实验的MOFs，包括沸石咪唑骨架（ZIF），和超过1600个假设的MOFs。MOFomics是一个孔隙表征的在线数据库，也是第一个允许用户提交材料的MOFs网络工具，可供科学界免费使用（http：//helios.princeton.edu/mofomics/）。(c)2012 Elsevier Inc. All rights reserved.
Microporous materials, such as zeolites and metal-organic frameworks (MOFs), are commonly considered for shape-selective separations and catalysis. With the large number of known and hypothetical structures available, computational techniques are needed to identify the most promising structures for applications of interest. We have developed an automated computational framework based on optimization, geometry, and graph algorithms to fully characterize the three-dimensional pore structures of MOFs. Our methods automatically identify the portals, channels, and cages of a MOF and describe their geometry and connectivity. Furthermore, we calculate quantities of interest including pore size distribution, accessible volume, accessible surface area, pore limiting diameter, and largest cavity diameter. Our computational framework has been applied to over 800 experimental MOFs, including zeolitic imidazolate frameworks (ZIFs), and over 1600 hypothetical MOFs. MOFomics, an online database of pore characterizations and the first web tool for MOFs that allows user submissions, is made freely available to the scientific communit (http://helios.princeton.edu/mofomics/). (c) 2012 Elsevier Inc. All rights reserved.