POWRE: Solid State NMR of Battery Materials and Ionic Conductors: Calculations and Experiments

这个项目的目的是让P.I.扩大她的专业知识，包括研究固体中局部性质(例如，原子和电子结构以及离子迁移率)的各种理论方法。这种方法包括合作和对牛津大学和斯特拉斯堡的路易斯·巴斯德大学的小组进行长期访问。P.I.将进行理论研究并开展合作，以帮助解释和理解实验数据。为了理解实验数据并显著增强从核磁共振实验中提取的信息，需要进行理论研究。同样重要的是确保理论计算提出和解决的问题是针对特定的实验观察。对法国的访问还将让P.I.与电池集团展开合作，以确保P.I.能够接触到最具技术重要性的正极材料。为了改善可以从这些典型的顺磁性材料中获得的数据，PI将获得一个极快的MAS探测器；FAST MAS应该减少电子-核偶极耦合，从而能够获得未浓缩的7Li材料的光谱。%这是根据妇女研究和教育专业机会(POWRE)计划提供的研究增强补助金。该项目为休假一年提供了部分支持，这将使PI了解相关的理论方法是如何工作的，当前的近似值，以及这些方法如何应用于她自己的研究计划。将开展三项不同的POWRE活动：1.国际和平研究所将拜访牛津大学物理化学系的马克·威尔逊博士和保罗·马登教授，与他们合作模拟国际和平研究所氟化物体系中的离子传输和局部结构。2.将与Louis Pasteur大学的Francis Taulelle博士合作，对Pi的无序氟化物和氧氟化物的19个F化学位移进行半经验计算。3.P.I.将与一个理论小组开展合作，以便进行密度泛函理论计算，使根据锂离子正极材料的核磁共振数据提出的局域电子结构合理化。该项目由材料研究司和MPS OMA(多学科活动办公室)共同支持。***

The aim of this project is for the P.I. to broaden her expertise to encompass a variety of theoreti-cal methods for studying local properties (e.g., atomic and electronic structure and ionic mobil-ity) in solids. The approach involves collaborations and extended visits to groups at the Univer-sity of Oxford and at the University Louis Pasteur in Strasbourg. The P.I. will conduct theoretical studies and develop collaborations to assist with interpreting and understanding experimental data. Theoretical studies are needed to understand experimental data and significantly enhance the information extracted from NMR experiments. Equally important is to ensure that questions posed and addressed by theoretical calculations are targeted at specific experimental observa-tions. The visits to France will also allow the P.I. to develop collaborations with battery groups, to ensure that the P.I. has access to the most technologically important cathode materials. In order to improve the data that can be acquired from these typically paramagnetic materials, the PI will acquire an extremely fast MAS probe; fast MAS should reduce the electronic-nuclear dipolar coupling allowing spectra from unenriched 7 Li materials to be obtained.%%% This is a research enhancement grant made under the Professional Opportunities for Women in Research and Education (POWRE) program. The project provides partial support for a sabbatical year which will allow the PI to understand how relevant theoretical methods work, the current approximations, and how the methods may be applied to her own research program. Three differ-ent POWRE activities will be carried out: 1. The PI will visit Dr. Mark Wilson and Prof. Paul Madden in the Department of Physical Chemistry at the University of Oxford, to work with them to model ionic transport and local structures in the PI's fluoride systems. 2. Semi-empirical cal-culations of 19 F chemical shifts for the PI's disordered fluorides and oxyfluorides will be per-formed, in collaboration with Dr. Francis Taulelle at the University Louis Pasteur. 3. The P.I. will develop collaborations with a theory group, in order to perform density functional theory calcu-lations, to rationalize the local electronic structures that have been proposed from NMR data of lithium-ion cathode materials. The project is co-supported by the Division of Materials Research, and the MPS OMA(Office of Multidisciplinary Activities). ***