Reactive molecular dynamics simulation and chemical kinetic modeling of pyrolysis and combustion of n-dodecane - Wang, Quan-De; Wang, Jing-Bo; Li, Juan-Qin; Tan, Ning-Xin; Li, Xiang-Yuan (Combustion and flame, 2011)
Keywords: Applied sciences; chemical bonding; Chemical kinetic modeling; COMBUSTION; COMBUSTION KINETICS; COMBUSTION PRODUCTS; Combustion. Flame; DEHYDROGENATION; DENSITY; DISTRIBUTION; DODECANE; Energy; Energy. Thermal use of fuels; Exact sciences and technology; FORMALDEHYDE; free radicals; FUELS; HYDROCARBONS; INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; molecular dynamics; MOLECULAR DYNAMICS METHOD; n-Dodecane; PRESSURE DEPENDENCE; PYROLYSIS; ReaxFF; SIMULATION; Theoretical studies. Data and constants. Metering; ReaxFF; Pyrolysis; Combustion; n-Dodecane; Chemical kinetic modeling; Dodecane; Hydrocarbon; Molecular dynamics; Flame propagation; Modeling; Chemical reaction kinetics; Formaldehyde; Combustion kinetics; Pressure effect; Simulation; Reaction mechanism; Flame structure; Oxidation; Comparative study