Computation-Ready, Experimental Metal-Organic Frameworks: A Tool To Enable High-Throughput Screening of Nanoporous Crystals
Computation-Ready, Experimental Metal-Organic Frameworks: A Tool To Enable High-Throughput Screening of Nanoporous Crystals
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DOI：
10.1021/cm502594j
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发表时间：
2014-11-11
影响因子：
8.6
通讯作者：
Snurr, Randall Q.
中科院分区：
文献类型：
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作者：
Chung, Yongchul G.;Camp, Jeffrey;Snurr, Randall Q.
金属有机框架（MOFs）的实验精制晶体结构通常包括溶剂分子和部分占据或无序的原子。这对将高通量计算筛选应用于M0F产生了主要障碍。为了解决这个问题，我们已经构建了一个数据库的MOF结构，来自实验数据，但立即适合分子模拟。计算就绪的实验（CorE）MOF数据库包含超过4700个多孔结构，这些结构具有化学上可用的原子坐标。重要的物理和化学性质，包括表面积和孔尺寸的报告，这些结构。为了证明该数据库的实用性，我们进行了巨正则蒙特卡罗模拟的甲烷吸附在所有结构的核心MOF数据库。我们研究了控制甲烷储存能力的CoRE MOFs的结构特性，发现这些关系与最近从假设MOFs的大型数据库中获得的关系吻合良好。
Experimentally refined crystal structures for metalorganic frameworks (MOFs) often include solvent molecules and partially occupied or disordered atoms. This creates a major impediment to applying high-throughput computational screening to MOFs. To address this problem, we have constructed a database of MOF structures that are derived from experimental data but are immediately suitable for molecular simulations. The computation-ready, experimental (CoRE) MOF database contains over 4700 porous structures with publically available atomic coordinates. Important physical and chemical properties including the surface area and pore dimensions are reported for these structures. To demonstrate the utility of the database, we performed grand canonical Monte Carlo simulations of methane adsorption on all structures in the CoRE MOF database. We investigated the structural properties of the CoRE MOFs that govern methane storage capacity and found that these relationships agree well with those derived recently from a large database of hypothetical MOFs.