The ability to predict the inter-conversion of poly-aromatic hydrocarbons (PAHs) of different toxicities and emissions of fine carbon-based particles from Diesel engines are of increasing relevance given their harmful effects. The matter is complicated by the complexity of Diesel fuels and model fuel blends have to be used in numerical simulations of practical engines. The use of aromatic fuel ...

We report on the development status of the NIST “Real Fuels” Detailed Chemical Kinetic Combustion Model Database. This unified Web site will provide the combustion community with a centralized source for detailed chemical kinetic models, along with supporting data and information. This site is currently in its developmental stage and NIST requests comments from the community to refine and impro...

We developed a detailed chemical kinetics model for the pyrolysis of long-chain polycyclic n-alkylarenes based on a general free-radical mechanism. The model accounts for the two major primary pathways in the pyrolysis network of polycyclic alkylaromatics. Using 1-dodecylpyrene (DDP) as an example, we show that the model qualitatively predicted the effects of time, temperature, and concentratio...

New chemical kinetic reaction mechanisms are developed for two of the five major components of biodiesel fuel, methyl stearate and methyl oleate. The mechanisms are produced using existing reaction classes and rules for reaction rates, with additional reaction classes to describe other reactions unique to methyl ester species. Mechanism capabilities were examined by computing fuel/air autoignit...

Energy and exergy concepts come from thermodynamics laws and are applicable to all fields of science and engineering. This study considers numerical simulations of combustion of hydrogen with air in a constant pressure environment and exergy terms according to first and second laws analysis using homemade code. Chemical kinetic model includes 20 reactions and 9 species.  At the first stage of p...

Detailed chemical kinetic modeling based on computational quantum chemistry has been quite successful in making quantitative predictions about some systems, particularly the combustion of small hydrocarbons and certain areas of atmospheric chemistry. The gas phase chemistry of many processes in high-temperature inorganic systems, from materials synthesis to propulsion to waste incineration, cou...