390700 Nanoporous Materials Explorer: The Database of the Nanoporous Materials Genome Center

Wednesday, November 19, 2014: 4:55 PM
313 (Hilton Atlanta)
Emmanuel Haldoupis1, Konstantinos D. Vogiatzis1, Daniel Gunter2, Maciej Haranczyk2, J. Ilja Siepmann1,3 and Laura Gagliardi1, (1)Department of Chemistry and Chemical Theory Center, University of Minnesota, Minneapolis, MN, (2)Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, CA, (3)Department of Chemical Engineering & Materials Science, University of Minnesota, Minneapolis, MN

Metal-organic frameworks (MOFs), zeolites and other nanoporous materials are potentially useful for many energy-relevant or technologically important processes such as adsorption, catalysis, sensing and drug delivery. Over the past few years a huge number of new nanoporous structures have been synthesized experimentally or predicted computationally1,2. These materials, their next-generation computational design and properties prediction offer a high-payoff opportunity. Several large-scale computational studies2,3 of these materials have been demonstrated to be feasible and capable of identifying candidate materials for various applications generating large datasets of properties. The goal of the DOE funded Nanoporous Materials Genome Center (NMGC) 3 is to discover and study these novel nanoporous materials. Additionally, the NMGC aims to provide a repository of experimental and hypothetical structures and associated properties for the rapidly growing scientific communities that are interested in these materials. In order to accomplish this goal the NMGC has partnered with the Materials Project4in order to produce a state-of the art web interface for a comprehensive database of nanoporous materials and their properties, the Nanoporous Materials Explorer. The search functionality of the Nanoporous Materials Explorer is built around a visual representation of the stored properties. One of the available ways to search for materials is by choosing from a list of ever-expanding properties to be plotted in an x-y figure allowing for the selection of a group of materials falling within a range of desired target values. The properties and structures of a group of selected materials can then be extracted for further analysis by the user or by a list of available online tools. This effort aims to make research more effective, consistent and transparent by collecting data from various research groups and eventually expedite the discovery of new high performing nanoporous materials while expanding the knowledge around them. In order to demonstrate the usefulness of such a nanoporous materials database we have identified experimentally synthesized MOFs with coordinately unsaturated metal centers and for a subset of these examined their performance for selective adsorption using first-principles calculations.

1) Deem, Michael W., et al. The Journal of Physical Chemistry C 113.51 (2009): 21353-21360.2)

2) Wilmer, Christopher E., et al., Nature chemistry 4.2 (2012): 83-89.

3) E Haldoupis, S Nair, DS Sholl, Journal of the American Chemical Society 132 (21), 7528-75393)

3) http://www.chem.umn.edu/nmgc/

4) https://materialsproject.org/

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