Atomic scale modelling of the adhesion of hydroxy-apatite to bio-active glasses

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The bioactivity of materials used as bone replacements, or for bone repair, stems from the formation of a hydroxy-apatite layer on the surface of the biomaterial Bioglass is one of a number of bioactive glasses that have been found readily to bond to bone and soft tissue, and is used by doctors and dentists to repair bones, joints and teeth. The aim of the research is to employ state-of-the-art computer simulation techniques to investigate key aspects of the structure/chemistry relationships of the interactions between bio-active glasses and the major natural rnammalian bone and teeth enamel constituent, hydroxyapatte, with a strong emphasis on the investigation df the major factors determining the nature of the interface: firstly the epiitaxial relationship between the bio. active glass surface and the apatite material, i.e. () structure of the interface, (in) strength of bonding, (ii) composition of the bio-active glass, and (iv) orientation of the apatite crystal. Secondly, we will investigate the nucleation of apatite at the bio-active glass surface, i.e. () nucleation sites, (i) the dynamics of the glass surface, and (o) the intergrowth of the apatite with the partially dissolving glass.Hence, we intend to concentrate on the following issues:Development of models for the interactions between bio-active glasses and hy droxy-apatite; Investigation of glass surface modifications, e.g. cation composition, surface hydration; Modelling the effect of orientation of the apatite crystallite to the glass surface on the strength of adhesion; Nucleation of the apatite at the bio-active glass surface in simulated body fluid.The outcome of the project will be an improved and detailed understanding of the interaction of hydroxy-apattifte with realistic bio-active glasses, which is highly(1) Development of models for the interactions between bio-active glasses and hydroxy-apatite;(2) Investigation of glass surface modifications, e.g. cation composition, surface hydration;(3) Modelling the effect of orientation of the apatite crystallite to the glass surface on the strength of adhesion;(4) Nucleation of the apatite at the bio-active glass surface in simulated body fluid.The outcome of the project will be an improved and detailed understanding of the interaction of hydroxy-apatite with realistic bio-active glasses, which is highly relevant to bio-medical applications of bio-active glasses as surgical implant materials.