Insight into the application of supercritical water oxidation for dichlorvos degradation: experimental and simulation aspects

Dichlorvos or 2,2-dichlorovinyl dimethyl phosphate (DDVP) (C4H7Cl2O4P) is a chlorinated organophosphorus pesticide, which is frequently detected in agricultural wastewater. Herein, a batch reactor was used to carry out the supercritical water oxidation (SCWO) of a synthetic wastewater containing dichlorvos as a very hazardous agricultural pollutant. To do so, the impact of four operating parameters including dichlorvos concentration (100-500 ppm), oxidant coefficient (0.7-2), temperature (300-500 degrees C) and time (0-100 s) on dichlorvos removal was optimized by the response surface method (RSM). According to the obtained results, at optimal conditions (i.e. initial concentration of dichlorvos 107.5 ppm, oxidation ratio 1.9234, temperature 419.9 degrees C and time 79.94 s), as an index for dichlorvos removal, the chemical oxygen demand (COD) was found to be about 96.34%. Also, the results of high-performance liquid chromatography test showed that dichloroacetaldehyde (C2CL2H2O) and dichloroacetic acid (C2CL2H2O2) were created as intermediate substances during the dichlorvos degradation. Further, the molecular dynamics simulation was performed using ReaxFF force field to show the reaction path and products obtained in each step of the dichlorvos removal. Finally, as an indication, the simulation results indicated a good coordination with the experimental results. [GRAPHICS] .

Automated summary

In this study, the supercritical water oxidation (SCWO) of dichlorvos in agricultural wastewater was carried out using a batch reactor. The impact of four operating parameters on dichlorvos removal was optimized and the intermediate substances generated during the degradation process were identified. Molecular dynamics simulation was also performed to show the reaction path and products obtained in each step of dichlorvos removal, and good coordination with the experimental results was observed.