Influence of Ionic Size on the concentration of Ag+ and Zn2+ in Simulated Body Fluid: Modeling and Monte Carlo Simulation with Dental Applications

Abstract

This study examines the impact of silver (Ag⁺) and zinc (Zn²⁺) ions on the behavior of  bioactive glass for dental applications, utilizing computational modeling and Monte Carlo  simulations. Bioactive glasses are increasingly incorporated into dental restorative materials, pulp capping agents, and implant coatings due to their ability to release therapeutic ions that promote  antimicrobial activity and tissue regeneration. Ion concentration profiles in simulated body fluid  were modeled over time to evaluate the differences in release behavior between Ag⁺ and Zn²⁺. The  results indicate that Zn²⁺, due to its smaller ionic radius, demonstrates higher mobility and faster diffusion through the glass matrix, whereas Ag⁺ exhibits slower release kinetics and partial  retention within the structure. Monte Carlo simulations captured the probabilistic nature of ion  transport, offering insights into temporal variations and release efficiencies. These findings  underscore the critical role of ionic size and transport dynamics in designing bioactive glasses with  controlled ion release profiles. In the dental context, optimized Zn²⁺ and Ag⁺ delivery may enhance  remineralization, pulpal healing, and long-term antimicrobial protection, supporting the  development of advanced, bioactive dental materials.