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

研究生物活性磷酸盐玻璃溶解的高端计算项目

基本信息

批准号：
EP/C532767/1
负责人：
Nora De Leeuw
金额：
$ 14.25万
依托单位：
University College London
依托单位国家：
英国
项目类别：
Research Grant
财政年份：
2006
资助国家：
英国
起止时间：
2006 至无数据
项目状态：
已结题

来源：
https://gtr.ukri.org/projects?ref=EP%2FC532767%2F1
关键词：
End Computing project investigating dissolution

项目摘要

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.

磷酸盐玻璃是一类越来越重要的生物医学材料，在植入物设计中发挥着越来越大的作用，作为骨和其他硬组织的替代品。最近，由于它们的化学组成接近于天然骨组织，并且它们在体内具有活性降解性，因此它们在组织工程中的潜力正在被探索。这些磷酸盐玻璃的主要优点之一是它们的溶解度，可以通过控制化学成分来定制以适应最终应用。以这种方式，磷酸盐玻璃的溶解速率可以变化几个数量级。从基本的观点来看，溶解度必须与原子尺度的结构相联系，但在这方面真正知道的很少。因此，如果我们要优化这些材料的开发，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。我们计划进行详细的计算研究，旨在阐明溶解过程的原子尺度机制。总之，计算研究将产生磷酸盐玻璃的原子尺度结构模型，其中关键特征的识别将与溶解产物的现有实验观察相关。这项研究计划将利用一系列先进的计算技术和最新的高端计算设施，这对成功完成研究计划至关重要。