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

该项目的目的是拓宽她的专业知识，以涵盖各种理论方法来研究固体中的局部性质（例如，原子和电子结构以及离子迁移率）。该方法包括合作和对牛津大学和斯特拉斯堡路易斯巴斯德大学的小组进行长期访问。私家侦探将进行理论研究和发展合作，以协助解释和理解实验数据。为了更好地理解实验数据，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，要确保理论计算提出和解决的问题是针对具体的实验观察。访问法国还将使P.I.与电池集团开展合作，以确保P.I.能够获得技术上最重要的阴极材料。为了提高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探针；快速MAS可以减少电子-核偶极耦合，从而获得未富集7li材料的光谱。这是在研究和教育领域妇女专业机会（POWRE）计划下提供的一项研究加强补助金。该项目提供了一个休假年的部分支持，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，以及如何将这些方法应用到她自己的研究项目中。将开展三种不同的power活动：PI将访问牛津大学物理化学系的Mark Wilson博士和Paul Madden教授，与他们一起模拟PI氟化物系统中的离子传输和局部结构。2. 与路易斯巴斯德大学的Francis Taulelle博士合作，将对PI的无序氟化物和氧氟化物的19f化学位移进行半经验计算。P.I.将与一个理论小组合作，以便进行密度泛函理论计算，使从锂离子阴极材料的核磁共振数据中提出的局部电子结构合理化。该项目由材料研究部和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). ***