The results of a qualitative and quantitative structure-property relationships analysis of multicomponent potential bioglasses of composition (2 - y)SiO2·1Na2O·1.1CaO·yP 2O5·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, 29Si and 31P 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 1.80SiO2·1Na2O·-1.1Ca·0.20P 2O5-0.16ZnO (HP5Z5) glass, corresponding to x = 0.16 and y = 0.20.
Linati, L., Lusvardi, G., Malavasi, G., Menabue, L., Menziani, M., Mustarelli, P., et al. (2005). Qualitative and quantitative structure-property relationships (QSPR) analysis of multicomponent potential bioglasses. JOURNAL OF PHYSICAL CHEMISTRY. B, CONDENSED MATTER, MATERIALS, SURFACES, INTERFACES & BIOPHYSICAL, 109(11), 4989-4998 [10.1021/jp046631n].
Qualitative and quantitative structure-property relationships (QSPR) analysis of multicomponent potential bioglasses
Mustarelli P.;
2005
Abstract
The results of a qualitative and quantitative structure-property relationships analysis of multicomponent potential bioglasses of composition (2 - y)SiO2·1Na2O·1.1CaO·yP 2O5·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, 29Si and 31P 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 1.80SiO2·1Na2O·-1.1Ca·0.20P 2O5-0.16ZnO (HP5Z5) glass, corresponding to x = 0.16 and y = 0.20.
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