Surface signatures of bioactivity: MD simulations of 45S and 65S silicate glasses

The surface of a bioactive (45S) and a bioinactive (65S) glass composition has been modeled using shell-model classical molecular dynamics simulations. Direct comparison of the two structures allowed us to identify the potential role of specific surface features in the processes leading to integration of a bioglass implant with the host tissues, focusing in particular on the initial dissolution of the glass network. The simulations highlight the critical role of network fragmentation and sodium enrichment of the surface in determining the rapid hydrolysis and release of silica fragments in solution, characteristic of highly bioactive compositions. On the other hand, no correlation has been found between the surface density of small (two- and three-membered) rings and bioactivity, thus suggesting that additional factors need to be taken into account to fully understand the role of these sites in the mechanism leading to calcium phosphate deposition on the glass surface.