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

羟基磷灰石与生物活性玻璃粘附的原子尺度模型

基本信息

批准号：
GR/S77714/02
负责人：
Nora De Leeuw
金额：
--
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=GR%2FS77714%2F02
关键词：
Atomic scale modelling adhesion hydroxy

项目摘要

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.

用作骨替代物或用于骨修复的材料的生物活性源于生物材料表面上羟基磷灰石层的形成。生物玻璃是已发现易于与骨和软组织结合的许多生物活性玻璃之一，并且被医生和牙医用于修复骨、关节和牙齿。本研究的目的是采用最先进的计算机模拟技术来研究生物活性玻璃与主要的天然骨和牙釉质成分羟基磷灰石之间相互作用的结构/化学关系的关键方面，重点研究决定界面性质的主要因素：首先是生物活性玻璃与牙釉质之间的外延关系。活性玻璃表面和磷灰石材料之间的关系，即（）界面的结构，（）结合强度，（ii）生物活性玻璃的组成，和（iv）磷灰石晶体的取向。其次，我们将研究磷灰石在生物活性玻璃表面的成核，即（）成核位点，（i）玻璃表面的动力学，（o）磷灰石与部分溶解玻璃的共生，因此，我们打算集中在以下几个方面：生物活性玻璃与羟基磷灰石相互作用模型的建立;玻璃表面改性的研究，例如阳离子组成、表面水合作用;模拟磷灰石微晶与玻璃表面的取向对粘附强度的影响;磷灰石在模拟体液中在生物活性玻璃表面的成核。该项目的成果将是对羟基磷灰石与现实生物活性玻璃的相互作用的更好和详细的理解，（1）生物活性玻璃与羟基磷灰石之间相互作用模型的开发;（2）玻璃表面改性的研究，例如阳离子组成、表面水合作用;（3）磷灰石微晶在玻璃表面的取向对粘附强度的影响的模型化;（4）磷灰石在生物活性玻璃表面在模拟体液中的成核。该项目的成果将是对羟基磷灰石与真实生物活性玻璃的相互作用的更深入和详细的了解，这与生物活性玻璃作为外科植入材料的生物医学应用高度相关。

项目成果

期刊论文数量（10）

专著数量（0）

科研奖励数量（0）

会议论文数量（0）

专利数量（0）

Properties of water confined in hydroxyapatite nanopores as derived from molecular dynamics simulations

DOI：
10.1007/s00214-015-1653-3
发表时间：
2015-04
期刊：
Theoretical Chemistry Accounts
影响因子：
1.7
作者：
T. Pham;T. Lemaire;E. Capiez-Lernout;M. Lewerenz;Q. To;J. K. Christie;D. Tommaso;N. H. Leeuw;S. Naili
通讯作者：
T. Pham;T. Lemaire;E. Capiez-Lernout;M. Lewerenz;Q. To;J. K. Christie;D. Tommaso;N. H. Leeuw;S. Naili

Interatomic potential models for natural apatite crystals: incorporating strontium and the lanthanides.

天然磷灰石晶体的原子间势模型：结合锶和镧系元素。