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

磷酸盐玻璃是一种越来越重要的生物医学材料，作为骨和其他硬组织的替代品，在植入物设计中的作用越来越大。最近，由于它们的化学成分接近于天然骨组织，以及它们在体内的主动降解性，它们在组织工程中的潜力正在被发掘。这些磷酸盐玻璃的主要优势之一是它们的溶解性，可以通过控制化学成分来定制以适应最终应用。通过这种方式，磷酸盐玻璃的溶解速度可以变化几个数量级。从根本上讲，溶解度必须与原子级结构联系在一起，但在这方面真正了解的很少。因此，如果我们要优化对这些材料的开发，显然有必要了解它们的溶解行为，这构成了本提案的中心主题。我们计划进行一项详细的计算研究，旨在阐明溶解过程背后的原子尺度机制。总而言之，计算研究将产生磷酸盐玻璃的原子级结构模型，其中关键特征的识别将与现有的对溶解产物的实验观察有关。这将需要对模型结构进行详细的分析和表征。该项目将利用一系列最先进的计算技术和最新的高端计算设施，这些都是成功完成研究计划所必需的。

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.