In situ NMR diffusion coefficients assessment of lithium ion conductor using electrochemical priors and Arrhenius constraint——A computational study

作     者：Liang Deng Wen-Hui Yang Xing Lyu Shu-Feng Wei Zheng Wang Hui-Xian Wang 

作者机构：Beijing National Laboratory for Molecular Sciences College of Chemistry and Molecular Engineering Peking University Institute of Electrical Engineering Chinese Academy of Sciences 

出 版 物：《Chinese Chemical Letters》 (中国化学快报（英文版）)

年 卷 期：2017年第28卷第2期

页      面：362-366页

核心收录：

学科分类：081704[工学-应用化学] 08[工学] 0817[工学-化学工程与技术] 

基　　金：supported by the National Major Scientific Equipment R&D Project (No. ZDYZ2010-2) the National Natural Science Foundation of China (No. 51307165) 

主　　题：Lithium ion conductor Diffusion coefficient Nuclear magnetic resonance Pulsed field gradient Electrochemical priors 

摘      要：In situ NMR measurements of the diffusion coefficients,including an estimate of signal strength,of lithium ion conductor using diffusion-weighting pulse sequence are performed in this study.A cascade bilinear model is proposed to estimate the diffusion sensitivity factors of pulsed-field gradient using prior information of the electrochemical performance and Arrhenius *** model postulates that the active lithium nuclei participating electrochemical reaction are relevant to the NMR signal intensity,when discharge rate or temperature condition is *** electrochemical data and the NMR signal strength show a highly fit with the proposed model according our simulation and ***,the diffusion time is constrained by temperature based on Arrhenius equation of reaction rates *** experimental calculation of Li_4Ti_5O_（12）（LTO）/carbon nanotubes（CNTs） with the electrolyte evaluating at 20 ℃ is presented,which the b factor is estimated by the discharge rate.