Solid State NMR Studies of Disordered Solids: Ionic Conductors and Battery Materials

点击翻译按钮获取中文摘要

This project is aimed at the development and application of Nuclear Magnetic Resonance (NMR) and Molecular Dynamics simulations as tools that will permit a more rational design of materials with improved ionic conductivities. For example, NMR will be used to investigate the role that local structure plays in controlling the physical properties of solid state ionic conductors and battery materials such as calcium-doped yttrium titanium oxide. A combination of fluorine-19 NMR and molecular dynamics simulations will be used to predict and then test experimentally the effect of different modifications and structural features on fluoride-ion conduction in fluorite-related phases such as lead tin fluoride and barium tin fluoride. Molecular dynamic simulations will be used to examine the effect of doping such cations as sodium, potassium, aluminum, and zirconium into these structures and then test the molecular dynamics simulations by NMR. This project has a very strong educational component for underrepresented groups in that the PI participates in a number of university-wide efforts to encourage young women to remain in the physical sciences. Also, there is a unique educational dimension due to international collaborative activities with groups in the United Kingdom on MD simulations and Estonia on the development of NMR instrumentation.Moderate to fast ionic conduction is critical for a wide range of devices and applications such as fuel cells, sensors, and solid state electrolytes and cathode materials in batteries. Training students in the areas of mechanisms of conduction and the search for new, improved, and more environmentally friendly materials for energy related applications makes them very competitive in the industrial sector.