Experimental and computational analysis of the structure-activity relationship of ionic gel electrolytes based on bistrifluoromethanesulfonimide salts for supercapacitors

作     者：Wei Chen Ying Wei Xiuling Dong Zhong-Xia Wang Zheng Xing Qingguo Zhang Xiang Liu 

作者机构：College of Chemistry and Materials EngineeringBohai UniversityJinzhou121013LiaoningChina College of Chemistry and Chemical EngineeringGannan Normal UniversityGanzhou341000JiangxiChina Institute of Medicine&Chemical EngineeringZhenjiang CollegeZhenjiang212028JiangsuChina 

出 版 物：《Journal of Materiomics》 (无机材料学学报（英文）)

年 卷 期：2024年第10卷第6期

页      面：1222-1233页

核心收录：

学科分类：082304[工学-载运工具运用工程] 08[工学] 080204[工学-车辆工程] 0802[工学-机械工程] 0823[工学-交通运输工程] 

基　　金：This study was supported by the National Natural Science Foundation of China(22222502) The authors would like to thank the Key Project of the Education Department of Liaoning Province of China(No.LJKZ1010) the Zhenjiang“Jinshan Talents”Project 2021,the Doctoral Foundation of Bohai University(0521bs005) the Innovation Fund Project for Graduate Students of Bohai University(YJC2023-016) 

主　　题：Ionic gel electrolytes Density functional theory Molecular dynamics simulation Self-diffusion coefficient Mean square displacement 

摘      要：Ionic gel(IG)electrolytes are emerging as promising components for the development of next-generation supercapacitors(SCs),offering benefits in terms of safety,cost-effectiveness,and *** ionic conductivity,stability,and mechanical properties of the gel electrolyte are relevant factors to be considered and the key to improving the performance of the ***,the structure–activity relationship between the internal structure of IGs and their SC properties is not fully *** the current study,the intuitive and regular structure–activity relationship between the structure and properties of IGs was revealed via combining computational simulation and *** terms of conductivity,the ionic liquid(IL)([EMIM][TFSI])in the IG has a high self-diffusion coefficient calculated by molecular dynamics simulation(MDS),which is conductive to transfer and then improves the *** radial distribution function of the MDS shows that the larger the g(r)between the particles in the polymer network,the stronger the *** stability,IGs based on[EMIM][TFSI]and[EOMIM][TFSI]ILs have higher density functional theory calculated binding energy,which is reflected in the excellent thermal stability and excellent capacitor cycle *** on the internal pore size distribution and stress-strain characterization of the gel network([ME3MePy][TFSI]and[BMIM][TFSI]as additives),the highly crosslinked aggregate network significantly reduces the internal mesoporous distribution and plays a leading role in improving the mechanical properties of the *** using this strategy,it will be possible to design the ideal structure of the IG and achieve excellent performance.