New insights into the bioactivity of SiO2–CaO and SiO2–CaO–P2O5 sol–gel glasses by molecular dynamics simulations

The structures of binary xCaO · (100 − x)SiO2 glasses with x = 10, 20 and 30 mol-% and ternary (20 − x)CaO · xP2O5 · 80SiO2 glasses with x = 3, 10, 15, 17 and 20 mol-% have been studied by means of classical molecular dynamics simulations using both the melt-quenched and the sol–gel protocols. The structural picture derived correlates the bioactive behaviour to the combined effects of the connectivity of the extended silicate network and to the tendency to form (or not to form) non-homogeneous domains. In this context, a mathematical relationship that relates the Ca/P ratio in the Ca phosphate micro-segregation zones to the P2O5 content in ternary glasses has been developed and this has been used to fine-tuning the optimum amount of P in a glass for its highest in vitro bioactivity. The composition with optimal Ca/P ratio, 80Si–14.8Ca–5.2P, has been synthesized and the results of bioactivity tests have confirmed the prediction.