钠钙磷硅酸盐的密度-扩散关系
Density-Diffusion Relationship in Soda-Lime Phosphosilicate
摘要：
生物活性玻璃植入人体后会释放出钠等离子。然而，过量的释放离子可引起与细胞毒性相关的问题。离子释放控制被认为是开发新的生物活性玻璃的主要挑战之一。在这里，我们使用分子动力学模拟来研究一个典型的磷硅酸盐生物活性体系中的原子动力学的密度的影响。随着密度的增加，扩散系数显示三个主要区域。与其他元素相比，改性剂的流动性受到密度增加的显著影响，特别是Na。我们使用一个修改后的Arrhenius模型来访问复杂的动态行为的45 S5熔体和相关的结构变化，通过评估网络连接和对过剩熵。总之，我们的研究结果提出了一个步骤，合理设计的生物活性玻璃和关键控制离子释放的生物活性玻璃。
英文摘要：
Bioactive glasses release ions such as sodium when implanted in the human body. However, an excess of the released ions can cause problems related to cytotoxicity. The ion release control is considered one of the primary challenges in developing new bioactive glasses. Here, we use molecular dynamics simulations to investigate the effect of the density on atoms' dynamics in an archetypal phosphosilicate bioactive system. The diffusion coefficient displays three main regimes with increasing density. The mobility of the modifiers is significantly affected by the increase of the density, especially Na, compared to other elements. We use a modified Arrhenian model to access the complex dynamic behavior of 45S5 melts and correlate it to the structural changes by evaluating the network connectivity and pair-excess entropy. Overall, our results present a step toward the rational design of bioactive glasses and a key to controlling the ion release of bioactive glasses.
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