Diffusion dynamics and concentration of toxic materials from quantum dots-based nanotechnologies: an agent-based modeling simulation framework

摘要: Due to their favorable electrical and optical properties, quantum dots (QDs) nanostructures have found numerous applications including nanomedicine photovoltaic cells. However, increased future production, use, disposal of engineered QD products also raise concerns about potential environmental impacts. The objective this work is establish a modeling framework for predicting the diffusion dynamics concentration toxic materials released from Trioctylphosphine oxide-capped CdSe. To end, an agent-based model simulation with reaction kinetics Brownian motion was developed. Reaction used stability surface capping agent particularly due oxidation process. Cd2+ ions in aquatic environment simulated using adapted algorithm. A calibrated parameter reflect sensitivity rate proposed. output demonstrates stochastic spatial distribution under different values proxy factor parameters. With only chemistry considered oxidation, able replicate ion release Thiol-capped QDs aerated water. method first be developed application domain. It adds both simplicity solubility complexity tracking individual atoms Cd at same time.