Abstract: To address the issue of metal contaminants in polytetra fluoroethylene （PTFE） components affecting the cleanliness of ultra-clean fluids in wet processes, this study proposed optimizing the cleaning process through molecular dynamics simulation. The research employed molecular dynamics simulations at 298 K, 313 K, and 333 K to model the migration and diffusion of metal contaminants such as nano-ZnO from PTFE into hydrochloric acid, nitric acid, and their mixed solutions at varying concentrations. Parameters including mean square displacement, concentration distribution, and motion trajectories were calculated and analyzed.The results showed that at 313 K, PTFE immersed in a mixed solution of 10% HCl and 10% HNO₃exhibited the fastest diffusion of nano-ZnO and the best cleaning effect. Excessively high temperatures or acid concentrations reduced cleaning efficiency.The findings provide a direct theoretical basis for selecting cleaning agents, setting temperatures, and optimizing parameters in cleaning processes for PTFE ultra-clean fluid components in integrated circuit manufacturing, which helps ensure cleaning effectiveness while reducing process costs.