Qualitative and quantitative structure-property relationships analysis of multicomponent potential bioglasses

The results of a qualitative and quantitative structure-property relationships analysis of multicomponent potential bioglasses of composition (2 - y)SiO2 center dot 1Na(2)O center dot 1.1CaO center dot yP(2)O(5)center dot xZnO (x = 0, 0.16, 0.35, 0.78 and y - 0. 10, 0.20, 0.36) are presented. Quantitative models are obtained by means of structural descriptors derived by molecular dynamics simulations and experimental data measured for density, thermal analysis, 21 Si and IT magic angle spinning NMR, and chemical durability in water. Analysis of the crystal species obtained upon glass crystallization helped in the rationalization of the structural role of the different components. Finally, glass surface characterization with scanning electron microscopy, transmission electron micrsocopy, and X-ray diffraction after soaking in acellular simulated body fluid demonstrated the in vitro bioactivity of the newly obtained 1.80SiO(2)center dot 1Na(2)O center dot 1.1Ca center dot 0.20P(2)O(5)center dot 0.16ZnO (HP5Z5) glass, corresponding to x = 0. 16 and y = 0.20.