A Molecular Dynamics Study of Li-ion Diffusion in SiO@C/TiO۲ sphere as Li-ion Battery Anodes

This study investigates the electrochemical properties of SiO@C/TiO۲ spheres as potential anode materials for lithium-ion batteries using molecular dynamics simulations with LAMMPS software. The simulations, conducted across NPT, NVT, and NVE ensembles, reveal that the total energy of the system stabilizes, indicating successful equilibration. The diffusion coefficient, significantly influenced by temperature, shell thickness, and lithium-ion concentration, was determined using the slope of the mean squared displacement (MSD) curve. The optimized nanostructures exhibited a high diffusion coefficient of up to ۸۸۲.۸۸۹ Ų/ps at a thickness of ۸.۳۶۳۵۹ nm and temperature of ۶۰۰ K. These findings suggest that SiO@C/TiO۲ spheres are promising anode materials, capable of enhancing battery performance through controlled structural parameters