- Full Atomistic MD
- Small molecule penetration / diffusion / adsorption
- Materials Science
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. 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.