[Analysis Case] ESM-RISM Method LIB Electrolyte Component Simulation

Detailed illustrations of the schematic diagram near the electrolyte interface and the solvation structure in the electrolyte are provided!

In the charging and discharging process of lithium-ion secondary batteries, various phenomena occur near the interface with the electrolyte and the anode, including the formation of solvation, desolvation, the formation of electric double layers, and the de-insertion and insertion of Li ions. This document introduces a case where the ESM-RISM method, which combines the Effective Shielding Medium Method and the Reference Interaction Site Model, was used to evaluate the microscopic distribution of electrolyte components through simulation. This method is expected to be applicable not only to secondary batteries but also to a wide range of fields, including fuel cells, various catalytic reactions, and the corrosion and protection of metal surfaces. 【Contents】 ■ Overview ■ Data - Schematic diagram of the anode (graphite) - electrolyte interface - Solvation structure in the electrolyte - Electric double layer near the anode - electrolyte interface *For more details, please refer to the PDF document or feel free to contact us.

Lithium-ion battery