Inhibition mechanism of electric field on polycyclic aromatic hydrocarbon formation during n-decane pyrolysis: A ReaxFF MD and DFT study
Wenjun Zhou, Wenjun Zhou, Xiaolin Zhang, Weixing Zhou, Weixing Zhou, Ling Yang, Zhenjian Jia
Topics & Concepts
ReaxFFDecaneCombustionHydrocarbonChemistrySootPyrolysisDensity functional theoryMolecular dynamicsElectric fieldComputational chemistryOrganic chemistryPhysicsInteratomic potentialQuantum mechanicsAdvanced Combustion Engine TechnologiesThermochemical Biomass Conversion ProcessesCombustion and Detonation Processes