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Chemical Reaction Mechanisms

n-heptane mechanism

The Engine Research Center has developed reaction mechanism of n-heptane to simulate diesel fuel chemistry. The method used for mechanism development isa combination of SENKIN, XSENKPLOT and Genetic Algorithm (see SAE 2004-01-0558). The mechanism can be used efficiently for multi-dimensional engine CFD modeling of diesel engines. The mechanism can be found in the following:

n-heptane/n-butanol/PAH mechanism

The Engine Research Center has developed a reduced mechanism of n-heptane/ n-butanol/PAH to simulate the combustion and PAH formation of non-oxygenated and oxygenated fuels. The mechanism can be downloaded from the following:

Please cite the mechanism as:
Wang, H.; Reitz, R. D.; Yao, M.; Yang, B.; Jiao, Q.; Qiu, L., Development of an n-heptane-n-butanol-PAH mechanism and its application for combustion and soot prediction. Combust. Flame 2013, 160, (3), 504-519.

ERC-MultiChem+Bio mechanism

Below is a mechanism designed to represent the biodiesel fuel chemistry. The mechanism is a combination of the methyl decanoate (MD) and methyl-9-decenoate mechanism from Lawrence Livermore National Laboratory and the ERC-MultiChem mechanism. The author recommends using a combination of 50% n-heptane and the remaining 50% divided between MD and MD9D as needed to represent the saturated and unsaturated species in the real biodiesel fuel being modeled.

Please cite the mechanism as:
Brakora, Jessica L., "A Comprehensive Combustion Model for Biodiesel-Fueled Engine Simulations", PhD Dissertation, University of Wisconsin-Madison, 2012.

n-heptane/toluene/PAH mechanism

A reduced chemical reaction mechanism has also been developed for modeling the combustion process and PAH formation of diesel and n-heptane/toluene fuels, which has been validated with experimental ignition delay data in shock tubes, premixed flame species concentration profiles, HCCI combustion, and DI spray combustion data. The proposed mechanism consists of 71 species and 360 reactions.

Please cite this mechanism as:
Hu Wang, Qi Jiao, Mingfa Yao, Binbin Yang, Lu Qiu and Rolf D. Reitz, Development of an n-heptane/toluene/PAH Mechanism and its Application for Combustion and Soot Prediction, International Journal of Engine Research, DOI: 10.1177/1468087412471056.

Reduced PRF mechanism

The ERC has developed a reduced PRF mechanism based on the detailed LLNL PRF mechanism for PRF and diesel/gasoline combustion CFD simulations. The mechanism can be downloaded from the following (Chemkin format):

Please cite the mechanism as:
Wang, H., Yao, M., Reitz, R.D.,"Development of a Reduced Primary Reference Fuel (PRF) Mechanism for IC Engine Combustion Simulations", Energy & Fuels, 2013; 27:7843-53.

Reduced PRF-methanol-ethanol-DTBP mechanism

Based on the reduced PRF mechanism developed at ERC (Energy & Fuels, 2013; 27:7843-53), a reduced PRF-methanol-ethanol-DTBP mechanism has been developed to simulate the HCCI combustion processes of PRF and alcohol-DTBP fuel mixtures and to explore the reasons for the reactivity enhancement of DTBP to alcohols. The mechanism can be downloaded from the following (CHEMKIN format):

Please cite the mechanism as:
Wang H, Dempsey AB, Yao M, Jia M, Reitz RD. Kinetic and Numerical Study on the Effects of Di-tert-butyl Peroxide Additive on the Reactivity of Methanol and Ethanol, Energy Fuels 2014, DOI 10.1021/ef500867p.

Reduced n-dodecane-PAH mechanism

The ERC has developed a reduced n-dodecane-PAH mechanism based on the detailed LLNL n-alkanes mechanism for n-dodecane combustion and soot predictions. The mechanism can be downloaded from the following (CHEMKIN format):

Please cite the mechanism as:
Wang H, Ra Y, Jia M, Reitz RD. Development of a Reduced n-dodecane-PAH Mechanism and its Application for n-dodecane Soot Predictions, Fuel 2014, DOI 10.1016/j.fuel.2014.07.028.

SpeedCHEM

SpeedCHEM is a fast and numerically efficient Fortran library for incorporating detailed chemical kinetics in combustion calculations. Details can be found at http://www.federicoperini.info/speedchem