Toward a rational design of bioactive glasses with optimal structural features: composition-structure correlations unveiled by solid-state NMR and MD simulations.

ABSTRACT: The physiological responses of silicate-based bioactive glasses (BGs) are known to depend critically on both the P content (n(P)) of the glass and its silicate network connectivity (N(BO)(Si)). However, while the bioactivity generally displays a nonmonotonic dependence on nP itself, recent work suggest that it is merely the net orthophosphate content that directly links to the bioactivity. We exploit molecular dynamics (MD) simulations combined with ³¹P and ²⁹Si solid-state nuclear magnetic resonance (NMR) spectroscopy to explore the quantitative relationships between N(BO)(Si), n(P), and the silicate and phosphate speciations in a series of Na₂O-CaO-SiO₂-P₂O₅ glasses spanning 2.1 ≤ N(BO)(Si) ≤ 2.9 and variable P₂O₅ contents up to 6.0 mol %. The fractional population of the orthophosphate

SUBMITTER: Mathew R 

PROVIDER: S-EPMC3905695 | biostudies-literature | 2014 Jan

REPOSITORIES: biostudies-literature