Design of new synthetic receptors
We apply contemporary quantum chemical methods and molecular modeling tools to design novel ligands for various applications, for predicting thermodynamics of ion complexation in the gas phase and in solution, and to characterize the nature of chemical bond in complex systems. Our research uses resources of the National Energy Research Scientific Computing Center and Oak Ridge Leadership Computing Facility at the Oak Ridge National Laboratory.
Organic synthesis and characterization of novel organic compounds
Our research laboratory/space is equipped with CombiFlash Rf automated flash chromatography system that enables quick organic compound separation, Solvent Purifications System that provides quick access to dry organic solvents, Microwave Synthesis System, Bruker Avance III 400 NMR spectrometer that is used for extensive structural characterization, and a Gas Chromatographer.
Radiochemical analyses
Our radiochemical labs provide all the necessities for liquid-liquid separation and crystallization experiments, which include rotating phase-equilibration devices, constant-temperature incubators, liquid scintillation counter suitable for analyzing beta emitters, gamma counter, and a Canberra Gamma Analyst high-resolution gamma spectrometer. Performance of extraction systems is assessed by distribution studies and computer modeling of equilibria.
Multi-element analysis for characterization of separation systems
Thermo Scientific iCAP 7600 ICP Optical Emission Spectrometer is available for separation experiments that do not involve radionuclides.
Expertise in resolving multi-length scale solution structures using neutrons and X-rays
Modeling and simulation of used nuclear fuel reprocessing separations:
Dissolution, condensation, solvent extraction, off-gas treatment, precipitation, solvent/acid regeneration, waste form properties.
Atomistic to plant-level length-time scales in support of applied research & development in the DOE complex and national security.
Technology Development
Promising chemical-separation systems are configured and optimized to carry out practical separations according to the needs of large-scale industrial problems. Such efforts focus on finding economical yet efficient forms of separation agents that are stable and functional under real-world processing conditions. Reactivity is ensured for rapid uptake and release cycles so that the separation agent can be recycled many times and that the process cycle is ideal for upstream and downstream operations.
