This award is funded under the American Recovery and Reinvestment Act of 2009 (Public Law 111-5).
With this award from the Major Research Instrumentation (MRI) program, Tibor S. Koritsanszky and colleague Flora Meilleur from Middle Tennessee State University (MTSU) in collaboration with colleagues Robert Blessing from Hauptman-Woodward Medical Research Institute (HWMRI) and Bryan C. Chakoumakos from Oak Ridge National Laboratory (ORNL) will acquire a single-crystal neutron diffractometer (IMAGINE) capable of combining Laue or broad-band-pass quasi-Laue geometry with a large cylindrical image plate detector. This instrument will yield up to two orders of magnitude gain in performance compared to traditional diffractometers utilizing a monochromatic beam. IMAGINE will be tunable in wavelength to match the requirements of crystals from various samples. It will allow rapid data collection from single crystals of small volume (~0.1 cubic mm) and will accommodate a wide range of sample environment equipment, including cooling devices, furnaces, high-pressure cells and cryo-magnets. The diffractometer will be placed at a beamline having a cold-neutron source at Oak Ridge National Laboratory and it will be co-managed by Middle Tennessee State University and ORNL. This supra- and macromolecular quasi-Laue neutron diffractometer for materials research and discovery will support a combined group of researchers at MTSU, North Carolina State University, Hauptman-Woodward Medical Research Institute and Oak Ridge National Laboratory, with 13 additional minor users from US industry and academia. The acquisition will have broad scientific impact and community use, providing new tools, capabilities and methods for the analysis of light atom positions in materials that will be of interest across the diverse fields of chemistry, structural biology, pharmacology, condensed matter physics, nano-structured materials, and in the environmental, biomedical and geological sciences. This diffractometer will fill a gap in US neutron diffraction capabilities since no similar capability or instrumentation is currently available at a US neutron reactor source. Research is described in 1) bio-macromolecular crystallography applied to small protein structural determinations; 2) extreme and variable environmental applications such as high temperature and pressure applied in materials science research to metal-organic-framework compounds with potential applications in trapping hydrogen or carbon dioxide; 3) charge and spin density studies to characterize electronic and magnetic properties of crystalline solids.
The technique of single-crystal neutron crystallography allows accurate and precise determination of the full three dimensional structure of a molecule, including bond distances and angles, and it provides accurate information about the spatial arrangement of molecules relative to the neighboring molecules. It is especially useful for the determination of hydrogen atom positions which the related technique of X-ray diffraction is not. Because of the high intensity neutron source, studies of compounds that produce relatively small crystals will be facilitated. These studies will have an impact in a number of areas ranging from systems of medium size molecules of biological interest to large molecules containing metal organic frameworks useful in materials research. This instrument will be an integral part of teaching as well as research.
