Category
  • Engine -
  • COGNAC/VSOP
  • Materials -
  • Solution

Calculation of Li-Ion Battery Electrolyte.

A Li-Ion Battery electrolyte was simulated using J-OCTA's modeling functions and MD engines (COGNAC and VSOP).

Fig. 1 shows typical molecular structures. The force field parameters for electrolytes published in the latest scientific papers, including point charge, can easily be set and adjusted manually on the J-OCTA COGNAC modeler.

Fig.1 Modeling of molecules using J-OCTA.(left=EC, center=DMC, right=PF6) Fig.1 Modeling of molecules using J-OCTA.(left=EC, center=DMC, right=PF6)

Fig. 2 shows a bulk state in which the yellow particles represent Li+ ions. The influence of the self-diffusion coefficient of the Li+ ions and the composition ratio of the electrolyte components can be evaluated by conducting MD simulation.

Fig.2 Simulation system of bulk state. Fig.2 Simulation system of bulk state.

Animation

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