385000 Computation Ready Experimental (CoRE) Metal-Organic Frameworks: A Critical Tool to Enable High-Throughput Screening of Nanoporous Crystals

Tuesday, November 18, 2014: 9:20 AM
212 (Hilton Atlanta)
Yongchul G. Chung1, Jeffrey S. Camp2, Maciej Haranczyk3, David S. Sholl2 and Randall Snurr4, (1)Chemical and Biological Engineering, Northwestern University, Evanston, IL, (2)School of Chemical & Biomolecular Engineering, Georgia Institute of Technology, Atlanta, GA, (3)Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, CA, (4)Department of Chemical and Biological Engineering, Northwestern University, Evanston, IL

Computational screening of the over 6,000 experimentally reported MOF structures can streamline efforts to identify materials suitable for applications ranging from gas storage to chemical sensing. To date, the availability of simulation-ready crystal structures is a major impediment to applying high-throughput computations to MOFs. The central result of this work is a nearly comprehensive, open-access database of simulation-ready MOF structures that are derived directly from experimental data. As an example of using our CoRE MOF database, we have correlated the simulated methane storage capacity of over 4,000 porous MOFs with structural characteristics of each material.

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