Computational approaches to electrolyte design for advanced lithium-ion batteries

, especially on how to optimize each part of electrolytes from the atomic scale and molecular scale. In this review, we cover the quantum chemistry in lithium salt selection, functional additive design, solid electrolyte interphase film study, and reaction mechanism speculation; molecular dynamics simulations in solvation structures, interphase simulations, and dendrite growth studies; and high throughput simulations in functional electrolyte screening. Meanwhile, the limitations of each type of simulation are discussed. Finally, conclusions and an outlook regarding theoretical calculations for the electrolyte design of lithium-ion batteries are presented.