Pyrolysis mechanism study of n-heptane as an endothermic hydrocarbon fuel: A reactive molecular dynamic simulation and density functional theory calculation study
Erguang Huo, Shijie Zhang, Liyong Xin, Shukun Wang, Shouyin Cai, Lu Zhang, Mengna Bai
Topics & Concepts
ReaxFFEndothermic processChemistryPyrolysisHeptaneHydrocarbonDensity functional theoryOrganic chemistryThermodynamicsChemical engineeringComputational chemistryMoleculeHydrogen bondEngineeringPhysicsAdsorptionHeat transfer and supercritical fluidsThermochemical Biomass Conversion ProcessesAdvanced Combustion Engine Technologies