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

该项目旨在开发和应用核磁共振(核磁共振)和分子动力学模拟作为工具，以便能够更合理地设计具有改进的离子导电性的材料。例如，核磁共振将被用来研究局部结构在控制固态离子导体和电池材料(如掺钙的钛酸钇)的物理性能中所起的作用。用~(19)F-核磁共振和分子动力学模拟相结合的方法来预测和实验测试不同的修饰和结构特征对与萤石相关的相(如氟化铅、氟化锡和氟化锡)中氟离子导电性的影响。分子动力学模拟将被用来检验钠、钾、铝和锆等阳离子掺杂到这些结构中的效果，然后用核磁共振对分子动力学模拟进行检验。该项目对代表人数不足的群体有很强的教育作用，因为该协会参与了全大学范围内鼓励年轻女性继续从事物理科学的若干努力。此外，还有一个独特的教育层面，因为与英国的MD模拟和爱沙尼亚的组织在开发核磁共振仪器方面的国际合作活动。中等到快速的离子传导对于广泛的设备和应用至关重要，例如燃料电池、传感器和电池中的固态电解液和阴极材料。在传导机制和为能源相关应用寻找新的、改进的和更环保的材料方面对学生进行培训，使他们在工业部门具有很强的竞争力。

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.