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April 2019

Archives for April 2019

NSF Presentation by Cook May 6, 2019

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The University of Tennessee Emeritus faculty, Kelsey Cook, gives NSF presentation on Monday, May 6, 2019 at 4:00 PM in Buehler Hall room 511.

Kelsey Cook

Think BIG? NSF’S 10 Big Ideas and the Employment Quartet

The annual Federal appropriations process involves identification of agency priorities concordant with those of Congress and the Administration. Currently, the National Science Foundation has identified “Ten Big Ideas” which guide our new investments in research, infrastructure, and workforce development. While funding of “core research” remains an important NSF priority, the “Ideas” can help guide proposal and career aims for academic scientists, engineers, and students.

 

Musfeldt’s DMREF Team

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The Musfeldt lab provides a very unique opportunity for students with the DMREF team (Designing Materials to Revolutionize and Engineer our Future). Graduate student, Michael Yokosuk, says his “time spent with the DMREF team has been a very rewarding one. They have challenged me to think outside the box, pushing me out of my comfort zone of chemistry to learn new science in physics and materials science.  They have given me the opportunity to engineer and form my own projects to incorporate new science, helping, encouraging, and guiding me along the way.  The DMREF team, being some of the greatest scientists in their fields, have shown me what it takes to be a strong and successful scientist.” Yokosuk also successfully defended his dissertation this month and will be graduating with his PhD.

Vogiatzis Group Lands Second Cover of J. Phys. Chem. A

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The Vogiatzis Group published their research “Understanding the Nature of Weak Interactions between Functionalized Boranes and N2/O2, Promising Functional Groups for Gas Separations” in The Journal of Physical Chemistry A. This work also landed the second cover for the April 18, 2019 issue. 

This research explores the separation of nitrogen and oxygen gases, which is considered as a very challenging process, since both O2 and N2 are nonpolar molecules with similar kinetic diameters.

Electronic structure theory can provide a fundamental understanding of effects that can lead to selective binding of nitrogen or oxygen gas for the development of novel separation processes. Boranes can bind dinitrogen through a dative bond, where the boron acts as a σ acceptor and back-donates through π orbitals.

To better understand these interactions, the group has performed highly accurate CCSD(F12)(T) and CCSDT(Q) computations for the BH3–N2 and BH3–O2 complexes. The coupled-cluster binding energies were used as reference for benchmarking different density functionals, and larger functionalized boranes were examined at the M05/def2-TZVPPD level. Symmetry adapted perturbation theory (SAPT) calculations were performed for the elucidation of the nature of the interaction between nitrogen and substituted boranes and how direct or distal functionalizations affect the strength of the weak dative bonds. By use of these methods, several boranes were found to bind N2 over O2.

These molecular species are promising functional groups for incorporation into the next generation of advanced materials for efficient N2/O2 separations.

Dai Elected to the Class of 2019 MRS Fellows

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Sheng Dai has been elected to the class of 2019 MRS Fellows by the Materials Research Society (MRS). This Honor is bestowed upon MRS Members who are notable for their distinguished research accomplishments and outstanding contributions to the advancement of materials research worldwide.

MRS states: The vitality, diversity and opportunity of materials research are all epitomized in this group of new Fellows, whose remarkable accomplishments are highlighted by their brief citations. We are confident that the examples of excellence, enterprise and dedication displayed by this steadily growing community of MRS Fellows will serve to encourage and inspire all materials researchers, at all levels, and will also support and enhance the prestige and recognition of materials research in serving the broader community worldwide.

Dai specifically was recognized for his “significant and sustained contributions in pioneering and developing novel synthetic methods for functional carbon materials for energy applications.”

Dai Group Published in Nature Communications

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Dai group has recently published a paper entitled “Taming the stability of Pd active phases through a compartmentalizing strategy toward nanostructured catalyst supports” in Nature Communications.  This paper reported a new strategy in developing stable supports for high-temperature heterogeneous catalysis.   A highly stable catalyst for methane oxidation was successfully developed based on this strategy.  The general strategy can be used to synthesize other support architectures for other high-temperature catalysis processes.

As part of the Springer Nature SharedIt initiative, a stable, shortened URL is now available providing full-text access to the paper by using the following link:

https://rdcu.be/bvlzL

As an open access article, the readers will be able to download and print the PDF, and access the full-text HTML as usual. Springer Nature is working to assist all authors in disseminating their research to the wider community, and is now also providing authors publishing in subscription journals (with the ability to generate a unique shareable link).

Jenkins Published in Highly-Profiled Journal Angewandte Chemie

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David Jenkins and coworkers published a communication demonstrating the first five‑coordinate imide complexes on iron in Angewandte Chemie.

An imide is a nitrogen-metal multiple bond ligand that is associated with catalytic oxidation reactions where a nitrene (NR group) is transferred to an organic substrate.

Jenkins is interested in iron imides due to his studies on aziridination.  An aziridine is a three-membered ring with two carbon atoms and one nitrogen atom that are useful in pharmaceutical syntheses. These five‑coordinate iron imides are postulated to be key intermediates in catalytic aziridination so their isolation may lend insight into this catalytic reaction. Notably in this study, changing the carbon group bound to the nitrogen changed the spin state at the iron center. Thus, these metal complexes required careful structural characterization at the department’s new X-ray facility, spectroscopic measurements (at UT and Harvard University), and theoretical calculations by Kostas Vogiatzis. 

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