Simulation calculations of tetrachloroethylene decomposition in air mixtures under electron beam irradiation

Theoretical simulation calculations of tetrachloroethylene (PCE) decomposition in air mixtures under electron beam (EB) irradiation have been carried out based on the experimental results. A computer code Kinetic and a Gear method were used and 324 reactions and 76 species were considered. From calculated results, we learn that more than 99% PCE is decomposed at 4.4 kGy dose when the initial concentration of PCE is 322 ppm; concentrations of inorganic carbons (CO+CO2) increases with the dose, and the relative carbon concentration of inorganic carbons is about 17% at 13.1 kGy; phosgene (COCl2) and trichloroacetyl chloride (CCl3COCl) are predicted as main organic products and are confirmed by the experimental results. The good agreement is obtained between the calculated results and the experimental data.