ABSTRACT
The effects of introducing pores are examined by focusing enhanced ionic motion of Li ions in porous lithium silicates examined by molecular dynamics (MD) simulation in the constant volume and energy (NVE) conditions. In this situation, MD simulations can play roles to clarify the mechanisms and structures in atomistic levels. It will be useful to show how possible mechanisms of the enhancement of the dynamics can be distinguished from each other in MD simulations in the case of the porous lithium disilicate for further examination of related systems. Enhancement of diffusion of Li ions is found in the porous lithium disilicate examined in NVE conditions. In porous systems showing high-diffusivity of Li ions, levels of Si and O are found to be larger than the original system and no flat region of O atoms is observed after 1 ps. Porous materials have important roles in the recent development of nanotechnology.
