Abstract
Due to the significant greenhouse effect of SF(6), CF(3)SO(2)F has emerged as a potential alternative that meets the requirements for insulation gases in high-voltage electrical equipment. Herein, the atmospheric lifetime and global warming potential (GWP) of CF(3)SO(2)F were evaluated based on its interactions with hydroxide radicals (·OH) using theoretical calculations. By employing the Monte Carlo method, we constructed molecular structures of SF(6)-H(2)O and CF(3)SO(2)F-H(2)O as mixed-gas systems to simulate the dissociation of these insulation gases under atmospheric conditions. The adversative efficiency (RE) of CF(3)SO(2)F was determined to be 0.177 W (m(2) ppbv)(-1), with an atmospheric lifetime of 52.02 years and a GWP of 4320. The reactive models, developed using density functional theory (DFT) and Car-Parrinello molecular dynamics (CPMD), not only enable the determination of the dissociation pathway in the atmosphere, but also provide detailed insights into the interactions with ·OH based on the overall dynamic behaviour.