Bioactive Sol-Gel Glasses at the Atomic Scale: The Complementary Use of Advanced Probe and Computer Modeling Methods
Bioactive Sol-Gel Glasses at the Atomic Scale: The Complementary Use of Advanced Probe and Computer Modeling Methods
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DOI：
10.1111/ijag.12196
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发表时间：
2016-06-01
影响因子：
2.1
通讯作者：
Smith, Mark E.
中科院分区：
文献类型：
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作者：
Christie, Jamieson K.;Cormack, Alastair N.;Smith, Mark E.
溶胶-凝胶合成的生物活性玻璃可以通过水解缩合反应形成，二氧化硅以原硅酸四乙酯(TEOS)的形式引入，钙通常以硝酸钙的形式添加。合成反应在水环境中进行；将所得凝胶干燥，然后通过热处理稳定化。这些材料是非晶态的，在原子尺度结构层面上是复杂的，但它们的整体特性只能在结构洞察的基础上才能正确理解。因此，只有通过应用一套连贯的前沿实验探针，再加上先进的计算机模拟方法的有效使用，才能充分理解它们的结构-性能关系。以拉里·亨奇（Larry Hench）开发的钙硅溶胶-凝胶玻璃为例（本文是为了纪念他），我们展示了高能 X 射线和中子散射（衍射）方法、魔角旋转固态核磁共振和分子动力学模拟的成功使用，作为研究非晶材料的强大方法的组成部分。
Sol-gel-synthesized bioactive glasses may be formed via a hydrolysis condensation reaction, silica being introduced in the form of tetraethyl orthosilicate (TEOS), and calcium is typically added in the form of calcium nitrate. The synthesis reaction proceeds in an aqueous environment; the resultant gel is dried, before stabilization by heat treatment. These materials, being amorphous, are complex at the level of their atomic-scale structure, but their bulk properties may only be properly understood on the basis of that structural insight. Thus, a full understanding of their structure-property relationship may only be achieved through the application of a coherent suite of leading-edge experimental probes, coupled with the cogent use of advanced computer simulation methods. Using as an exemplar a calcia-silica sol-gel glass of the kind developed by Larry Hench, in the memory of whom this paper is dedicated, we illustrate the successful use of high-energy X-ray and neutron scattering (diffraction) methods, magic-angle spinning solid-state NMR, and molecular dynamics simulation as components to a powerful methodology for the study of amorphous materials.