Effect of electrolytes on the structure and evolution of the solid electrolyte interphase (SEI) in Li-ion batteries: A molecular dynamics study

► The structure and growth of SEI composed of EC, DMC, and EC + DMC are quantitatively studied for the first time using molecular dynamics simulations. ► Our simulations show that the SEI is rich in inorganic salts and organic salts near the anode and the electrolyte interface, respectively. ► The formation potential for SEI is found to be close to 1.0 V vs. Li/Li+ in agreement with experiments. ► Mechanically, the SEI is found be to be stiffer than Li metal, but somewhat softer compared to the graphite anode.