The Computational Chemical Sciences (CCS) Nanoporous Materials Genome Center (NMGC) discovers and explores microporous and mesoporous materials, including metal-organic frameworks (MOFs), zeolites, and porous polymer networks (PPNs). These materials find use as separation media and catalysts in many energy-relevant processes and their next generation computational design offers a high-payoff opportunity. Towards that end, the NMGC develops state-of-the-art predictive modeling tools and employs them to increase the pace of materials discovery. The NMGC provides a repository of experimental and predicted structures and associated properties for the rapidly growing scientific communities that are interested in using these materials in energy-relevant technologies.
The Center was started as part of the Materials Genome Initiative (MGI), a multi-agency initiative designed to create a research infrastructure at U.S. institutions that enables the research enterprise to discover, manufacture, and deploy advanced materials twice as fast, at a fraction of the cost. Predictive Theory and Modeling of Chemical Systems are goals of the DOE Basic Energy Sciences Computational Chemical Sciences Initiative. Software developed by NMGC also contributes to the Exascale Computing Initiative.
This research is supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences under Award DE-FG02-17ER16362 (Predictive Hierarchical Modeling of Chemical Separations and Transformations in Functional Nanoporous Materials: Synergy of Electronic Structure Theory, Molecular Simulations, Machine Learning, and Experiment) and was previously supported by DE-FG02-12ER16362 (Nanoporous Materials Genome: Methods and Software to Optimize Gas Storage, Separations, and Catalysis).
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