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Featured Research

Updated Monthly.

February 2017

This month’s featured research was presented by Marie Kirkegaard at the National Technical Nuclear Forensics Center (NTNFC) Annual Academic-Laboratory Collaboration Meeting at Los Alamos National Laboratory (LANL) in August of 2016.

The ability to identify and characterize nuclear material in the wild is critical for nuclear security. While spectroscopic signatures have been cataloged for many of these materials, there has been less work done to understand how these signatures may be affected by environmental conditions.Marie’s current work examines uranyl fluoride, an important intermediate in the nuclear fuel cycle, using computational and spectroscopic methods to determine how the chemical and physical properties of the material change with environmentally-relevant perturbations in temperature and relative humidity.

Marie’s poster can be viewed in person in Greve Hall next to room 444 or here. This research is also published in The Journal of Chemical Physics:

DOI: 10.1063/1.4973430


M. C. Kirkegaard, J. Langford, J. Steill, B. Anderson, and A. Miskowiec. “Vibrational properties of anhydrous and partially hydrated uranyl fluoride.” The Journal of Chemical Physics (2017).

“Uranyl fluoride (UO2F2UO2F2) is a hygroscopic powder with two main structural phases: an anhydrous crystal and a partially hydrated crystal of the same R3¯mR3¯m symmetry. The formally closed-shell electron structure of anhydrous UO2F2UO2F2 is amenable to density functional theory calculations. We use density functional perturbation theory (DFPT) to calculate the vibrational frequencies of the anhydrous crystal structure and employ complementary inelastic neutron scattering and temperature-dependent Raman scattering to validate those frequencies. As a model closed-shell actinide, we investigated the effect of LDA, GGA, and non-local vdW functionals as well as the spherically averaged Hubbard +U correction on vibrational frequencies, electronic structure, and geometry of anhydrous UO2F2UO2F2. A particular choice of Ueff=5.5Ueff=5.5 eV yields the correct U–Oyl bond distance and vibrational frequencies for the characteristic Eg and A1g modes that are within the resolution of experiment. Inelastic neutron scattering and Raman scattering suggest a degree of water coupling to the lattice vibrations in the more experimentally accessible partially hydrated UO2F2UO2F2 system, with the symmetric stretching vibration shifted approximately 47 cm−1 lower in energy compared to the anhydrous structure. Evidence of water interaction with the uranyl ion is present from a two-peak decomposition of the uranyl stretching vibration in the Raman spectra and anion–hydrogen stretching vibrations in the inelastic neutron scattering spectra. A first-order dehydration phase transition temperature is definitively identified to be 125 °C using temperature-dependent Raman scattering.”





This month’s featured research was presented by Patrick Caveney at the 2016 Synthetic Biology: Engineering, Evolution & Design (SEED) conference.

Patrick’s poster is available to view in the Bredesen Center offices on the 4th floor of Greve Hall or here. This research is also published in ACS Synthetic Biology:

DOI: 10.1021/acssynbio.6b00189


Patrick M. Caveney, S. Elizabeth Norred, Charles W. Chin, Jonathan B. Boreyko, Brandon S. Razooky, Scott T. Retterer, C. Patrick Collier, Michael L. Simpson. “Resource sharing controls gene expression bursting.” ACS Synthetic Biology (2016).

“Genes express proteins in bursts of activity with periods of no activity between bursts. Burst dynamics are characterized by a burst size (duration of a burst) and burst frequency (number of bursts per time). During a burst the gene draws on a limited pool of reusable resource. Little is known about the relationship between burst dynamics and resource sharing. Here we made cell-sized reaction chambers (both PDMS plastic and POPC lipid vesicles) and observed bursting dynamics as the size of the resource pools was varied. When the size of the resource pool was increased, the number of protein made increased. This increase in protein was achieved by increasing the burst size not burst frequency. This may be due to the fact that the 100 different molecules needed to make protein became localized. Localized components suggest large transcriptional burst sizes are correlated with large translational burst sizes. This correlation is confirmed with in vivo E.coli data. Our results demonstrate the link between bursting dynamics and resource sharing.”



oyedele_akinola_2016This month’s featured poster was presented by Akinola Oyedele at the Gordon Research Conference.

His poster is available to view below and in the Bredesen Center offices on the 4th floor of Greve Hall.



This month’s featured poster was presented by Riddhi Shah at the 5th International Symposium on Diffraction Structural Biology, where she was awarded 1st prize.

The poster is available to view in the Bredesen Center offices on the 4th floor of Greve Hall. .





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