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

无序固体的固态核磁共振研究：离子导体和电池材料

• 批准号: 0211353
• 负责人: Clare Grey
• 金额: $ 40.42万
• 依托单位: SUNY at Stony Brook
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2002
• 资助国家: 美国
• 起止时间: 2002-07-01 至 2006-06-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0211353&HistoricalAwards=false
• 关键词: Solid; State; NMR; Studies; Disordered

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.

该项目旨在开发和应用核磁共振（NMR）和分子动力学模拟，作为工具，可以更合理地设计具有改善离子电导率的材料。例如，NMR将用于研究局部结构在控制固态离子导体和电池材料（如钙掺杂的氧化钛二钛）物理特性方面发挥的作用。 氟-19 NMR和分子动力学模拟的组合将用于预测和测试不同的修饰和结构特征对氟化石相关相的氟化物离子传导的影响，例如氟化铅氟化铅和钡锡锡氟化物。分子动力学模拟将用于检查这些结构掺杂钠，钾，铝和锆等阳离子的效果，然后通过NMR测试分子动力学模拟。该项目对代表性不足的群体具有非常强大的教育成分，因为PI参与了许多大学范围内的努力，以鼓励年轻女性留在体育科学中。此外，由于国际合作活动与英国的MD模拟和爱沙尼亚有关NMR仪器开发的国际合作活动，因此存在一个独特的教育维度。对燃料电池，传感器，传感器和固态电解质和诸如电池电池中的固态电解质和cantode材料等广泛的设备和应用。培训学生在传导机制方面的培训，并寻找与能源相关的应用程序的新，改进，更环保的材料，使其在工业领域非常有竞争力。