Fuel molecular structure influences the polycyclic aromatic hydrocarbons formation of butanol/butane isomers: A ReaxFF molecular dynamics study
Pu Zhang, Hui Wu, Xueli Song, Y. Liu, Xiaobei Cheng
Topics & Concepts
ChemistryPolycyclic aromatic hydrocarbonReaxFFButaneMoleculeBranching (polymer chemistry)Molecular dynamicsHydrocarbonButanolOrganic chemistryComputational chemistryEthanolCatalysisHydrogen bondAdvanced Combustion Engine TechnologiesHeat transfer and supercritical fluidsBiodiesel Production and Applications