Atila Achraf
Department of Material Science and Engineering, Saarland University, Saarbrücken, 66123, Germany.
Chemphyschem. 2024 Dec 16;25(24):e202400370. doi: 10.1002/cphc.202400370. Epub 2024 Nov 3.
Understanding how the surface structure affects the bioactivity and degradation rate of the glass is one of the primary challenges in developing new bioactive materials. Here, classical and reactive molecular dynamics simulations are used to investigate the relationship between local surface chemistry and local adsorption energies of water on three soda-lime silicate glasses. The compositions of the glasses, (SiO)(CaO)(NaO) with x=5, 10, and 15, were chosen for their bioactive properties. Analysis of the glass surface structure, compared to the bulk structure, showed that the surface is rich in modifiers and non-bridging oxygen atoms, which were correlated with local adsorption energies. The reactivity of the glasses is found to increase with higher NaO content, attributed to elevated Na cations and undercoordinated species at the glass surfaces. The current work provides insights into the relationship between the surface structure, chemistry, and properties in these bioactive glasses and offers a step toward their rational design.
了解表面结构如何影响玻璃的生物活性和降解速率是开发新型生物活性材料的主要挑战之一。在此，采用经典和反应分子动力学模拟研究了三种钠钙硅酸盐玻璃的局部表面化学与水的局部吸附能之间的关系。选择了组成为(SiO)(CaO)(NaO)且x = 5、10和15的玻璃，因其具有生物活性。与体相结构相比，对玻璃表面结构的分析表明，表面富含改性剂和非桥连氧原子，这与局部吸附能相关。发现玻璃的反应活性随NaO含量的增加而增加，这归因于玻璃表面Na阳离子和配位不足物种的增加。目前的工作为这些生物活性玻璃的表面结构、化学性质和性能之间的关系提供了见解，并朝着其合理设计迈出了一步。
