Integrated Simulation System for Soft Materials.

Li-Ion Battery electrolyte is simulated by using J-OCTA's modeling functions and molecular dynamics 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. 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 molecular dynamics simulation.