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A precise understanding of solvation is essential for rational search anddesign of electrolytes that can meet performance demands in Li-ion and beyondLi-ion batteries. In the context of Li-O$_2$ batteries, ion pairing is decisivein determining battery capacity via the solution mediated discharge mechanismwithout compromising heavily on electrolyte stability. We argue that modelsbased on coordination numbers of the counterion in the first solvation shellare inadequate at describing the extent of ion pairing, especially at highersalt concentrations, and are often not consistent with experimentalobservations. In this study, we use classical molecular dynamics simulationsfor several salt anions (NO$_3^-$, BF$_4^-$, CF$_3$SO$_3^-$,(CF$_3$SO$_2$)$_2$N$^-$) and nonaqueous solvent (DMSO, DME, ACN, THF, DMA)combinations to improve the understanding of ion paring with the help of a newmetric of ion-pairing. We proposed a metric that defines the degree ofclustering of a cation by its counterions and solvent molecules on a continuousscale, the limits if which are based on a simple and intuitive condition ofcharge neutrality. Using these metrics, we identify the extent of ion pairingin good agreement with experimental solvation phase diagrams and furtherdiscuss its usefulness in understanding commonly employed measures of salt andsolvent donicity such as the Gutmann donor number.

journal of physical chemistry. c./journal of physical chemistry. c

Understanding Ion Pairing in High Salt Concentration Electrolytes using  Classical Molecular Dynamics Simulations and its Implications for Nonaqueous  Li-O$_2$ Batteries