Shearer Adam, Bossen Aaron M, Kheilnezhad Bahareh, Du Jincheng, Baino Francesco, Mauro John C, Montazerian Maziar
Department of Materials Science and Engineering, The Pennsylvania State University, University Park, PA, USA.
Department of Chemical Engineering, The Pennsylvania State University, University Park, PA, USA.
Acta Biomater. 2025 Aug;202:45-65. doi: 10.1016/j.actbio.2025.06.048. Epub 2025 Jun 25.
Bioactive glasses (BGs) have gained significant interest for medical applications, including bone defect reconstruction using glass powders, large-scale bone regeneration with scaffolds, and drug delivery via mesoporous glass nanoparticles. A key factor in these applications is the ability to control dissolution, which fundamentally depends on glass composition and atomic to micro- and macro-scale structures. While extensive experimental research has elucidated the relationship between composition, structure, apatite-forming ability, and dissolution behavior, computational modeling remains a powerful yet underexplored tool. BGs should be designed across multiple length scales to optimize ion release, porosity and mechanical properties. For example, bone's porous architecture enables nutrient transport, mechanical adaptability, and bioactivity-key features that computational approaches can help replicate in BGs. Through the application of multiscale modeling methodologies, encompassing atomic-level simulations such as molecular dynamics (MD), density functional theory (DFT), and topological constraint theory (TCT), meso-scale approaches like phase-field modeling, and macroscale techniques including finite element method (FEM), it becomes possible to systematically design BGs with enhanced performance. These computational tools facilitate the investigation of key parameters such as ion exchange/release mechanisms, network degradation behavior, and mechanical stability under physiological conditions. Consequently, a comprehensive modeling framework enables the development of BGs with controlled degradation rates, improved bioactivity, and optimized mechanical properties tailored to specific biomedical applications. STATEMENT OF SIGNIFICANCE: Bioactive glasses have revolutionized the fields of regenerative medicine and biomaterials due to their unique ability to bond with biological tissues and stimulate cellular responses. However, a comprehensive understanding of their structural and functional properties across multiple length scales, from atomic arrangements to macroscopic performance, remains a significant challenge. This work bridges that gap by reviewing modeling techniques to elucidate the atomic-scale structure, mesoscopic interactions, and macroscopic behavior of bioactive glasses. By integrating molecular dynamics simulations, mesoscale modeling, and continuum-level analyses, we provide critical insights into the relationships between composition, structure, and biological activity. The findings have broad implications for the rational design of next-generation bioactive glass materials tailored for biomedical and tissue engineering applications.
生物活性玻璃（BGs）在医学应用中引起了广泛关注，包括使用玻璃粉末进行骨缺损修复、利用支架实现大规模骨再生以及通过介孔玻璃纳米颗粒进行药物递送。这些应用中的一个关键因素是控制溶解的能力，这从根本上取决于玻璃的成分以及原子尺度到微观和宏观尺度的结构。虽然大量的实验研究已经阐明了成分、结构、磷灰石形成能力和溶解行为之间的关系，但计算建模仍然是一个强大但尚未充分探索的工具。应在多个长度尺度上设计BGs，以优化离子释放、孔隙率和机械性能。例如，骨骼的多孔结构能够实现营养物质运输、机械适应性和生物活性——这些关键特性是计算方法可以帮助在BGs中复制的。通过应用多尺度建模方法，包括分子动力学（MD）、密度泛函理论（DFT）和拓扑约束理论（TCT）等原子尺度模拟、相场建模等介观尺度方法以及有限元方法（FEM）等宏观尺度技术，系统地设计具有增强性能的BGs成为可能。这些计算工具有助于研究诸如离子交换/释放机制、网络降解行为以及生理条件下的机械稳定性等关键参数。因此，一个全面的建模框架能够开发出具有可控降解速率、改善生物活性以及针对特定生物医学应用优化机械性能的BGs。
生物活性玻璃因其与生物组织结合并刺激细胞反应的独特能力，彻底改变了再生医学和生物材料领域。然而，从原子排列到宏观性能，全面了解其在多个长度尺度上的结构和功能特性仍然是一项重大挑战。这项工作通过回顾建模技术来阐明生物活性玻璃的原子尺度结构、介观相互作用和宏观行为，填补了这一空白。通过整合分子动力学模拟、介观尺度建模和连续介质水平分析，我们对成分、结构和生物活性之间的关系提供了关键见解。这些发现对为生物医学和组织工程应用量身定制的下一代生物活性玻璃材料的合理设计具有广泛影响。
