ABSTRACT
Roles of extended conditions in molecular dynamics (MD) simulations and relation between structures are important factors to understand the dynamics toward to control nanostructures. In the lowest density examined, gradually larger voids are formed, and it is interesting to examine this self-organization process of the void with the structure of LiOx. This chapter examines porous lithium disilicate and metasilicate systems from these points of view. One is concerned with the heterogeneous dynamics in porous systems in NVE conditions and the other is concerned with the formation of larger voids and a self-healing process of the porous systems in the subsequent runs in the NPT conditions. The enhanced dynamics in porous lithium disilicate are heterogeneous dynamics with a non-Gaussian character as clearly proved by MD simulations. Dynamic heterogeneity of the system is affected by introducing pores in a complex manner in porous systems.
