A ReaxFF and DFT study of effect and mechanism of an electric field on JP-10 fuel pyrolysis

Abstract

To investigate the sustainable use of electric fields in improving aviation fuel combustion efficiency, a ReaxFF molecular dynamics simulation was conducted using exo-TCD (exo-tetrahydrocyclopentadiene) as the major component of JP-10 fuel. The study aimed to investigate the pyrolysis efficiency and the mechanism of electric field modulation at different temperatures. It elucidates that the pyrolysis reaction activation energy and molecular motion are the key factors affected by the co-effect of temperature and electric field. A filed strength of 10−5 V/Å was shown to increase both the reaction barriers and the probability of collision for JP-10 molecule pyrolysis, which promotes a higher reaction rate in weak electric fields with high-temperature pyrolysis. The DFT calculation was used to analyze the electronic structure and reaction potential of the JP-10 molecule under the electric field, which further discloses the effect mechanism of electric field on the pyrolysis reaction pathway. This study provides a detailed explanation of combined effects of temperature and electric field effect on aviation fuel pyrolysis to enable effective combustion of aviation fuels.