Despite high specific capacity (3860 mAh g−1), the utilization of Li‐metal anodes in rechargeable batteries are still hampered due to their insufficient cyclability. Herein, we report an anion‐receptor‐mediated carbonate electrolyte with improved performance and can ameliorate the solid electrolyte interphase (SEI) composition comparing to the blank electrolyte. It demonstrates a high average Coulombic efficiency (97.94 %) over 500 cycles in the Li/Cu cell at a capacity of 1 mAh cm−2. Raman spectrum and molecular modelling further clarify the screening effects of the anion receptor on the Li+‐PF6− ion coupling that results in the enhanced ion dynamics. The X‐ray photoelectron spectroscopy (XPS) distinguishes the disparities in the SEI components of the developed electrolyte and the blank one, which is rationalized by the molecular insights of the Li‐metal/electrolyte interface. Thus, we prepare a 2.5 Ah prototype pouch cell, exhibiting a high energy density (357 Wh kg−1) with 90.90 % capacity retention over 50 cycles.

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Despite high specific capacity (3860 mAh g−1), the utilization of Li‐metal anodes in rechargeable batteries are still hampered due to their insufficient cyclability. Herein, we report an anion‐receptor‐mediated carbonate electrolyte with improved performance and can ameliorate the solid electrolyte interphase (SEI) composition comparing to the blank electrolyte. It demonstrates a high average Coulombic efficiency (97.94 %) over 500 cycles in the Li/Cu cell at a capacity of 1 mAh cm−2. Raman spectrum and molecular modelling further clarify the screening effects of the anion receptor on the Li+‐PF6− ion coupling that results in the enhanced ion dynamics. The X‐ray photoelectron spectroscopy (XPS) distinguishes the disparities in the SEI components of the developed electrolyte and the blank one, which is rationalized by the molecular insights of the Li‐metal/electrolyte interface. Thus, we prepare a 2.5 Ah prototype pouch cell, exhibiting a high energy density (357 Wh kg−1) with 90.90 % capacity retention over 50 cycles.

Boric acid, borate esters, and hydroxy derivatives are biologically active molecules. Thus, performing molecular dynamics simulations of these molecules is vital in terms of drug design, but it is difficult to find directly generated Amber parameters based on an ab initio method for these kinds of molecules in the literature. In this study, Amber parameters for such molecules containing boron were generated based on ab initio calculations using the paramfit program, which applies a combination of genetic and simplex algorithms, and the Visual Force Field Derivation Toolkit (VFFDT) program containing the Seminario method. The minimized structure, after obtaining novel parameters and using the sander program, was compared with the experimental crystallographic structures, and it was observed that the root-mean-square deviation (RMSD) value between the experimental structure and minimized structure agreed reasonably well. In addition, the molecule was heated, and the molecular dynamics simulation was successfully obtained with the novel parameters.