Reactive molecular dynamics simulation and chemical kinetic modeling of pyrolysis and combustion of n-dodecane

• Published in: Combustion and flame Vol. 158; no. 2; pp. 217 - 226
• Main Authors: Wang, Quan-De, Wang, Jing-Bo, Li, Juan-Qin, Tan, Ning-Xin, Li, Xiang-Yuan
• Format: Journal Article
• Language: English
• Published: Amsterdam Elsevier Inc 01.02.2011; Elsevier
• Subjects: 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

The initiation mechanisms and kinetics of pyrolysis and combustion of n-dodecane are investigated by using the reactive molecular dynamics (ReaxFF MD) simulation and chemical kinetic modeling. From ReaxFF MD simulations, we find the initiation mechanisms of pyrolysis of n-dodecane are mainly through...