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The NMG discovers and studies a novel class of materials, namely, metal-organic frameworks (MOFs). These materials find use 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 molecular- and material-simulations tools and employs them to characterize and predict the performance of millions of as-yet-unsynthesized materials. The NMGC will additionally provide a repository of experimental structures and associated properties for the rapidly growing scientific communities that are interested in using these materials in energy-relevant technologies.
Researchers Identify Materials to Improve Biofuel and Petroleum Processing
January 26, 2014 Using one of the largest supercomputers in the world, a team of researchers led by the University of Minnesota has identified potential materials that could improve the production of ethanol and petroleum products. The discovery could lead to major efficiencies and cost savings in these industries. The University of Minnesota has two patents pending on the research and hopes to license these technologies. The study was published in the research journal Nature Communications. Read more or go to article.
Pictured left: Peng Bai, Graduate Student and first author
Oxidation of Ethane to Ethanol in a Metal-Organic Framework
May 19, 2014 It is increasingly accepted by the scientific, industrial, and political communities that the concentrations of greenhouse gases in the earth’s atmosphere, are increasing. The selective conversion of light alkanes into value-added chemicals is a challenge for society, especially if one considers the recent worldwide increase in natural gas reserves. Nature has an elegant way of performing the activation of C-H bonds by metalloenzymes. A challenge for synthetic and theoretical chemists is to predict this reactivity and duplicate it in new systems.
A collaborative effort between the experimental research group of Jeff Long at the University of California Berkeley and the computational groups of Laura Gagliardi and Don Truhlar at the University of Minnesota, as well as postdoctoral associate Nora Planas and graduate students Joshua Borycz, Allison L. Dzubak, and Pragya Verma from the University of Minnesota, has shown significant progress in this direction. Read more or go to article, published in Nature Chemistry 6 (2014).
Chemists turn key to new energy future
June 27, 2014 Chemists turn key to new energy future. U chemists explain new reaction, demonstrating how quantum mechanics can help design more energy-efficient catalysts.U chemistry professors Laura Gagliardi and Don Truhlar, along with U graduate students and colleagues at UC Berkeley, took up this challenge by starting with the simpler but closely related problem of how to convert ethane—a two-carbon molecule—into ethanol at room temperature and pressure. In short, Berkeley built a catalyst and the U researchers used advanced computations to explain how it worked. Read more
NMGC All-Hands Meeting October 18-19, 2014 in Minneapolis, MN
NMGC All-Hands Meeting October 26-27, 2013 in Berkeley, CA
NMGC Kick Off Meeting | November 17-18, 2012
Thank you to all the presenters and participants at the NMG Center Kick Off meeting.