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- W2951295799 abstract "Protic ionic liquids (PILs) have been recently the subject of experiments for lithium-ion batteries (LIBs) applications, showing promising properties, in some cases better performance than aprotic ionic liquids (AILs). With the aim of a direct comparison between the performance of PIL and AIL electrolytes in LIBs, we conducted molecular dynamics simulations of corresponding lithium-salt-doped electrolytes. Our PIL and AIL electrolytes are triethylammonium bis(trifluoromethanesulfonyl)imide ([N222][TFSI]) and triethylmethylammonium bis(trifluoromethanesulfonyl)imide ([N1222][TFSI]), respectively, each doped with LiTFSI. Three fundamental structural changes were observed upon the addition of Li salt into IL solutions: (1) formation of rigid Li-TFSI complexes, (2) cation-anion coordination became larger, and (3) formation of Li aggregates. Moreover, we observed that the density and viscosity of the electrolytes increased with increasing lithium salt mole fraction ( xLi), and correspondingly, the self-diffusivity of ions, ionic conductivity, and ionicity became lower. The Li conductivity exhibits a maximum at xLi = 0.2 due to the competition between increasing Li salt concentration and viscosity. More importantly, the PIL electrolytes display higher Li conductivity and better transport properties over their AIL counterpart." @default.
- W2951295799 created "2019-06-27" @default.
- W2951295799 creator A5021006061 @default.
- W2951295799 creator A5048049212 @default.
- W2951295799 date "2019-06-21" @default.
- W2951295799 modified "2023-10-16" @default.
- W2951295799 title "Structure and Transport Properties of Lithium-Doped Aprotic and Protic Ionic Liquid Electrolytes: Insights from Molecular Dynamics Simulations" @default.
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- W2951295799 doi "https://doi.org/10.1021/acs.jpcb.9b04477" @default.
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- W2951295799 hasPublicationYear "2019" @default.
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