  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.
