Computer simulation of phosphate-silicate and calcium phosphate-silicate systems

Abstract

The structure of P2O5-SiO2 and CaO-P2O5-SiO2 systems have been systematically investigated by molecular dynamics simulation. The structural characteristics were clarified with intuitive figures and images at atomic scale. Specially, we have applied the recognition and visualization methods to clarify short range order, intermediate range order, and network structure. The structural and compositional heterogeneities and mechanism of alkaline earth metals incorporation into -O-P-O-Si-O- network have been discussed in detail. This is useful information for designing bioactive systems with many potential applications.