A High End Computing project investigating the dissolution of bio-active phosphate glasses

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Phosphate glasses are an increasingly important class of biomedical materials, finding an expanding role in implant design, as replacements for bone and other hard tissue. Most recently their potential in tissue engineering is being explored because of their chemical composition, which is close to that of natural bone tissue, and their active degradability in the body. One of the main advantages of these phosphate glasses is their solubility, which can be tailored to suit the end application by controlling the chemistry. In this way, the dissolution rates of the phosphate glasses can be varied by several orders of magnitude. From a fundamental point of view, the solubility must be linked to atomic-scale structure, but little is really known in this regard. Thus, if we are going to optimize the exploitation of these materials, it is clearly necessary to understand their dissolution behaviour, which forms the central theme of the present proposal. We plan to conduct a detailed computational study designed to elucidate the atomic-scale mechanisms underlying the dissolution processes. In outline, the computational study will produce atomic-scale structural models of phosphate glasses, where identification of the key features will be related to existing experimental observations of the dissolution products. This will entail a detailed analysis and characterization of the model structures.The project will exploit a range of state-of-the-art computational techniques and the latest High End Computing (HEC) facilities, which are essential for the successful completion of the research programme.