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Modeling the structural and functional properties of bioactive glasses: Atomic to macro-scale perspectives
Adam Shearer1, Aaron M Bossen1, Bahareh Kheilnezhad2
1Department of Materials Science and Engineering, The Pennsylvania State University, University Park, PA, USA.
Acta Biomaterialia
|June 27, 2025
Summary
Computational modeling offers a powerful approach to design bioactive glasses (BGs) for enhanced bone regeneration and drug delivery. Multiscale modeling optimizes BG properties like ion release and mechanical strength for tailored biomedical applications.
Area of Science:
- Biomaterials Science
- Computational Materials Science
- Regenerative Medicine
Background:
- Bioactive glasses (BGs) show promise in bone defect repair, scaffolds, and drug delivery.
- Controlling BG dissolution is crucial for their efficacy, depending on composition and structure.
- Computational modeling is an underutilized tool for optimizing BG design across multiple length scales.
Purpose of the Study:
- To review multiscale modeling techniques for understanding bioactive glass properties.
- To elucidate the relationships between BG composition, structure, and biological activity.
- To guide the rational design of next-generation bioactive glasses for biomedical applications.
Main Methods:
- Utilized atomic-level simulations: molecular dynamics (MD), density functional theory (DFT), topological constraint theory (TCT).
- Applied mesoscale modeling: phase-field modeling.
- Employed macroscale techniques: finite element method (FEM).
Main Results:
- Multiscale modeling enables systematic design of BGs with optimized ion release, porosity, and mechanical properties.
- Computational tools facilitate investigation of ion exchange, network degradation, and mechanical stability.
- A comprehensive modeling framework allows tailoring BGs for specific biomedical needs.
Conclusions:
- Integrating multiscale modeling provides critical insights into BG structure-property-bioactivity relationships.
- This approach bridges the gap in understanding BG behavior from atomic to macroscopic scales.
- Findings support the rational design of advanced bioactive glasses for tissue engineering and regenerative medicine.
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