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Predictive Hierarchical Modeling of Chemical Separations and Transformations in Functional Nanoporous Materials:
Synergy of Electronic Structure Theory, Molecular Simulation, Machine Learning, and Experiment


The 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.




New Adsorbents May Mitigate Carbon Dioxide in the Atmosphere

Researchers at the University of Minnesota and University of California, Berkeley, make breakthrough discovery into cost-effective and efficient ways to remove carbon dioxide from the atmosphere.

Nature 519, 303-308 (2015).


Critical Factors Driving the High Volumetric Uptake of Methane in Cu3(btc)2

Researchers at University of California Berkeley and NIST have determined the underlying mechanistic reasons for the high methane volumetric uptake observed in the Cu3(btc)2 metal organic framework.

J. Am Chem Soc. 137, 10816-10825 (2015)


New Material May Aid in Destruction of Chemical Weapons

A team of researchers from Northwestern University and the University of Minnesota have made a significant breakthrough with a new material that is robust and effective at destroying toxic nerve agents.

Nature Materials 14, 512-516 (2015)


Partner Institutions


This research is supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences under Awards DE-FG02-12ER16362 and DE-FG02-17ER16362.