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

ABSTRACT

In this paper, the CH₄ combustion characteristics in CO₂/O₂/N₂ 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 ≥ 10⁵ V/m, while suppressed at E = 10⁴ V/m. Furthermore, electric fields could promote the oxidation degree of CH₄, especially at E = 10⁶ 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.

KEYWORDS:

• CH₄ combustion
• high concentration CO₂
• electric field intensities
• reaction pathways

Disclosure statement

No potential conflict of interest was reported by the author(s).

Additional information

Funding

The study was supported by National Natural Science Foundation of China [grant number 52006199] and Key Specialized Research & Development Breakthrough in Henan Province of China [grant number 222102320033].