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

该项目旨在发展和应用核磁共振（NMR）和分子动力学模拟作为工具，这将允许更合理地设计具有改进离子电导率的材料。例如，核磁共振将用于研究局部结构在控制固态离子导体和电池材料（如掺钙钇钛氧化物）的物理性质方面所起的作用。将使用氟-19核磁共振和分子动力学模拟相结合的方法来预测，然后通过实验测试不同的修饰和结构特征对氟石相关相（如氟化铅锡和氟化钡锡）中氟离子传导的影响。分子动力学模拟将被用来检验在这些结构中掺杂钠、钾、铝和锆等阳离子的影响，然后通过核磁共振测试分子动力学模拟。该项目对代表性不足的群体具有很强的教育成分，因为PI参与了一些大学范围内鼓励年轻妇女继续从事物理科学的努力。此外，由于与英国的核磁共振模拟小组和爱沙尼亚的核磁共振仪器开发小组的国际合作活动，有一个独特的教育层面。中等到快速离子传导对于燃料电池、传感器、电池中的固态电解质和阴极材料等广泛的设备和应用至关重要。在传导机制方面对学生进行培训，并为能源相关应用寻找新的、改进的、更环保的材料，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.