Soot evolution in ethylene combustion catalyzed by electric field: experimental and ReaxFF molecular dynamics studies

Abstract

In this study, an electric field (E-field) was used to regulate the formation and oxidation of soot in combustion. In the procedure, an E-field is applied to the ethylene non-premixed flame, the flame is stretched horizontally and the flame height is reduced. By comparing the partially premixed flame to eliminate the effect of the E-field on the increase of combustion temperature caused by premixing, transmission electron microscope (TEM) detection revealed that the soot particles were more dispersed in the action of E-field, the “core-shell” structure of soot disappeared, and the markedly improved oxidation rate of soot in the flame. The evolution process of soot in ethylene combustion was studied by reactive molecular dynamics. The 9 ns simulation was performed at E-field strengths of 0, 0.001, and 0.1 V/Å by three successive modelings. The results showed that the E-field reduced the growth of the largest molecule in the system and increased the coagulation time of the initial soot particles. With increasing E-field strength, the “core-shell” structure of soot gradually broke. An increased hydrogen-carbon ratio and decreased number of six-membered rings are the internal factors for the more scattered structure of soot, which allows the soot to be more easily oxidized.