Agent-based simulation of the diffusion dynamics and concentration of toxic materials from quantum dots-based nanoparticles

Due to their favorable electrical and optical properties, quantum dots (QDs) nanoparticles have found numerous applications including nanomedicine. However, there have been concerns about their potential environmental impacts. The objective of this study is to develop an agent-based simulation model for predicting the diffusion dynamics and concentration of toxic materials released from QDs. Reaction kinetics is used to model the stability of surface capping agent particularly due to oxidation process. The diffusion of toxic Cd2+ ions in aquatic environment was simulated using an adapted Brownian motion algorithm. A calibrated parameter to reflect sensitivity to reaction rate is proposed. The model output demonstrates the stochastic spatial distribution of toxic Cd2+ ions under different values of proxy environmental factor parameters.