Molecular dynamics simulation on CH4 combustion in CO2/O2/N2 atmosphere subjected to electric field

In this paper, the CH4 combustion characteristics in CO2/O-2/N-2 atmosphere subjected to electric field were studied by the molecular dynamics simulation method. Conventional and unique pathways were obtained. The evolution law of reactants and main products and the first reaction time of main intermediates under the influence of different electric field intensities were analysed. Results showed that the addition of external electric fields increased conventional responses and species diversity. The generation of new pathways induced the production of new species, and the further reactions of new species produced other new pathways, thus accelerating the generation of new pathways and species in the electric field. It was noteworthy that, the applied external electric field could advance the reaction start time and reinforce the combustion process, but its effect on the reaction rate was highly nonlinear. The CH4 reaction with CO2 was significantly intensified at E >= 10(5) V/m, while suppressed at E = 10(4) V/m. Furthermore, electric fields could promote the oxidation degree of CH4, especially at E = 10(6) V/m. The studies provide theoretical guidance for revealing the mechanism of methane combustion under a high concentration CO2 atmosphere and promoting the efficient capture of CO2.

Automated summary

This paper studied the combustion characteristics of CH4 in a CO2/O-2/N-2 atmosphere subjected to an electric field using molecular dynamics simulation. Conventional and unique pathways were obtained and analyzed the evolution of reactants, main products, and intermediates. The results showed that external electric fields increased conventional responses and species diversity, generating new pathways and accelerating the generation of new species. The applied electric field advanced the reaction start time and strengthened the combustion process, but its effect on the reaction rate was highly nonlinear. At E ≥ 10(5) V/m, the reaction between CH4 and CO2 significantly intensified, while it was suppressed at E = 10(4) V/m. Electric fields also promoted the oxidation degree of CH4, especially at E = 10(6) V/m. These findings provide theoretical guidance for understanding methane combustion under high-concentration CO2 atmosphere and efficient CO2 capture.