Department of Chemical and Biomolecular Engineering, Korea Advanced Institute of Science and Technology, Daejeon 34141, Republic of Korea.
Division of Chemistry, Graduate School of Science, Kyoto University, Kitashirakawa-Oiwakecho, Sakyo-ku, Kyoto 606-8502, Japan.
Proc Natl Acad Sci U S A. 2017 Jul 25;114(30):7923-7928. doi: 10.1073/pnas.1706330114. Epub 2017 Jul 10.
Structural deformation and collapse in metal-organic frameworks (MOFs) can lead to loss of long-range order, making it a challenge to model these amorphous materials using conventional computational methods. In this work, we show that a structure-property map consisting of simulated data for crystalline MOFs can be used to indirectly obtain adsorption properties of structurally deformed MOFs. The structure-property map (with dimensions such as Henry coefficient, heat of adsorption, and pore volume) was constructed using a large data set of over 12000 crystalline MOFs from molecular simulations. By mapping the experimental data points of deformed SNU-200, MOF-5, and Ni-MOF-74 onto this structure-property map, we show that the experimentally deformed MOFs share similar adsorption properties with their nearest neighbor crystalline structures. Once the nearest neighbor crystalline MOFs for a deformed MOF are selected from a structure-property map at a specific condition, then the adsorption properties of these MOFs can be successfully transformed onto the degraded MOFs, leading to a new way to obtain properties of materials whose structural information is lost.
金属有机骨架（MOFs）的结构变形和崩溃会导致长程有序性的丧失，这使得使用传统的计算方法来模拟这些非晶材料成为一项挑战。在这项工作中，我们展示了一个由结晶 MOFs 的模拟数据组成的结构-性质图谱，可以用于间接地获得结构变形的 MOFs 的吸附性质。该结构-性质图谱（具有亨利系数、吸附热和孔体积等维度）是使用超过 12000 个来自分子模拟的结晶 MOFs 的大数据集构建的。通过将实验数据点 SNU-200、MOF-5 和 Ni-MOF-74 的变形映射到这个结构-性质图谱上，我们表明实验变形的 MOFs 与它们最近邻的结晶结构具有相似的吸附性质。一旦在特定条件下从结构-性质图谱中选择了一个变形 MOF 的最近邻结晶 MOF，那么这些 MOF 的吸附性质就可以成功地转化到降解的 MOF 上，从而为获得结构信息丢失的材料的性质提供了一种新方法。
