2018/04/14 by Guoyu Tan, Jiaxin Zheng, Tan, Guoyu +3
Chemical Engineering · Physics and Astronomy · #Chemical and Physical Properties in Aqueous Solutions #FOS: Physical sciences #Ionic liquids properties and applications #Materials Science (cond-mat.mtrl-sci) #Thermodynamic properties of mixtures #cond-mat.mtrl-sci
paper · pdf · doi:10.48550/arxiv.1804.05272
7 pages
openalex publication_date 2018/04/14 · arxiv created 2018/06/06 · arxiv updated 2018/06/08 · openalex created_date 2018/06/13 · openalex updated_date 2026/07/28
Due to the toxic and flammable problems of organic electrolytes, the study on concentrated aqueous system for lithium ion batteries (LIBs) has attracted wide attention. In this paper, by molecular dynamics simulations, the CH3COOLi aqueous system is considered as the potential concentrated aqueous system for LIBs, and the all variations of the microstructure of the aqueous system from dilution to concentration are analyzed. The details of microstructure are discussed, especially the interactions concerning anions. Among them, the first peak of RDF (radial distribution function) between the Li+ ion and the oxygen atom in CH3COOLi is 2.9 A, which does not change from dilution to concentration. This RDF information further indicates that when the concentration increases, the microstructures of small components formed by any two clusters do not change much, but at same time, the spatial structures constructed by many small components are gradually built up from a broader perspective.