Computer modelling of bio-material interfaces

点击翻译按钮获取中文摘要

The project will employ computational techniques to investigate key aspects of the solid state chemistry of the major mammalian bone and teeth enamel constituent hydroxy-apatite, and its interactions with biological molecules and ceramic supports. As apatite is a possible candidate in the manufacture of artificial bones, we first need to understand the structure and formation of natural bone, which is grown on an organic matrix, in an aqueous solution containing a host of solvated ions. Another application, which may be important for the acceptance by the body of ceramic implants, is to use ceramics as a support for the crystallisation and layer growth of apatite, which can then bond to living bone. The aim of the research is to use state-of-the-art computer simulation techniques to advance generally our knowledge of the solid state chemistry of apatite minerals, but with a strong emphasis on the investigation of the major factors determining apatite crystal growth and its interfacial behaviour: first the formation of pure apatite in aqueous environment and the nature of solid solutions of fluor- and hydroxy-apatite, secondly interactions with impurities and implant materials, such as silicates and titania, and finally the adsorption of organics (e.g. RCOOH, RCP04H2, R3COH) and solvated ions (e.g. OH-, Cat+, C032-) onto the growing mineral surface.