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首页> 外文期刊>Journal of Non-Crystalline Solids: A Journal Devoted to Oxide, Halide, Chalcogenide and Metallic Glasses, Amorphous Semiconductors, Non-Crystalline Films, Glass-Ceramics and Glassy Composites >Investigating the structure-diffusion-bioactivity relationship of strontium containing bioactive glasses using molecular dynamics based computer simulations
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Investigating the structure-diffusion-bioactivity relationship of strontium containing bioactive glasses using molecular dynamics based computer simulations

机译：使用基于分子动力学的计算机模拟研究含锶生物活性玻璃的结构-扩散-生物活性关系

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Molecular dynamics simulations have been used to study the effect of SrO/CaO substitution and composition on the glass structure and ionic diffusion behaviors of bioactive glasses. The glass compositions studied include three bioactive glass compositions with silica content ranging from 46 to 65 mol% that covers a wide range of bioactivity. The local environments around modifier cations such as strontium, calcium and sodium and the network structures such as Q(n) distribution and network connectivity of these glasses were determined as a function of composition. Ionic diffusion was studied by calculating the mean square displacement (MSD) to obtain self-diffusion coefficients and studying diffusion at different temperatures to obtain diffusion energy barriers. The ionic diffusion properties, together with the glass structure features, were used to understand the difference in dissolution and bioactivities of these glasses. It was found that sodium ions had a much higher diffusion coefficient and lower diffusion energy barrier than calcium and strontium ions and the diffusion coefficient of modifier cations decreases by several orders of magnitude with increasing silica content and decreasing bioactivity. The preexponential factor was found to dominate the values of cation diffusion coefficients while diffusion energy barriers are relatively insensitive to composition change in the glasses studied. (C) 2015 Elsevier B.V. All rights reserved.
机译：分子动力学模拟已用于研究SrO / CaO的取代和组成对生物活性玻璃的玻璃结构和离子扩散行为的影响。所研究的玻璃组合物包括三种生物活性玻璃组合物，其二氧化硅含量范围为46至65 mol％，涵盖了广泛的生物活性。确定这些修饰剂阳离子（如锶，钙和钠）周围的局部环境以及这些玻璃的Q（n）分布和网络连通性等网络结构是其组成的函数。通过计算均方位移（MSD）以获得自扩散系数并研究不同温度下的扩散以获得扩散能垒来研究离子扩散。离子扩散特性以及玻璃结构特征被用于了解这些玻璃在溶解度和生物活性方面的差异。发现钠离子具有比钙和锶离子更高的扩散系数和更低的扩散能垒，并且随着二氧化硅含量的增加和生物活性的降低，改性剂阳离子的扩散系数降低了几个数量级。发现预指数因子在阳离子扩散系数的值中占主导地位，而扩散能垒对所研究玻璃的成分变化相对不敏感。 （C）2015 Elsevier B.V.保留所有权利。

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