ReaxFF molecular dynamics simulations of n-eicosane reaction mechanisms during pyrolysis and combustion
Wenjuan Li, Shuo Yu, Liang Zhang, Jianfa Chen, Weiguo Cao, Yanhua Lan
Topics & Concepts
ReaxFFChemistryCombustionPyrolysisRadicalHydrocarbonReaction mechanismMolecular dynamicsDecompositionThermal decompositionElementary reactionOxygenOrganic chemistryComputational chemistryKineticsCatalysisPhysicsInteratomic potentialQuantum mechanicsAdvanced Combustion Engine TechnologiesHeat transfer and supercritical fluidsThermochemical Biomass Conversion Processes