ReaxFF based molecular dynamics simulation of ethyl butyrate in pyrolysis and combustion
Jifan Li, Xiaohui Zhang, Aimin Zhang, Hua Wang
Topics & Concepts
ReaxFFCombustionChemistryPyrolysisMolecular dynamicsEthyleneHydrocarbonEthyl butyrateDissociation (chemistry)Chemical engineeringComputational chemistryOrganic chemistryEthyl acetateCatalysisEngineeringInteratomic potentialAdvanced Combustion Engine TechnologiesThermochemical Biomass Conversion ProcessesHeat transfer and supercritical fluids