Modeling the Structural and Functional Properties of Bioactive Glasses: Atomic to Macro-Scale Perspectives

Abstract

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, bioactivity, and dissolution behavior, computational modeling remains a powerful yet underexplored tool. Inspired by the hierarchical structure of bone and natural tissues, 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. By leveraging multiscale modeling techniques, from atomic-scale simulations to macrostructural analyses of scaffolds, we will be able to engineer BGs with tailored degradation kinetics, bioactivity, and structural integrity. This biomimetic approach holds promise for addressing challenges in regenerative medicine and personalized healthcare, ensuring seamless integration with living tissues.

Keywords: Bioactive Glass, Atomistic Simulation, Modeling, Scaffold, Bioactivity