Role of ammonia addition on polycyclic aromatic hydrocarbon growth: A ReaxFF molecular dynamics study
Yunfeng Xu, Qian Mao, Ying Wang, Kai Luo, Lei Zhou, Zhanyuan Wang, Haiqiao Wei
Topics & Concepts
ReaxFFChemistryMolecular dynamicsCombustionHydrocarbonPolycyclic aromatic hydrocarbonRadicalSootComputational chemistryQuantum chemistryMoleculeOrganic chemistryPhotochemistryChemical physicsSupramolecular chemistryInteratomic potentialAdvanced Combustion Engine TechnologiesCatalytic Processes in Materials ScienceHeat transfer and supercritical fluids