455746 Automated Reaction Mechanism Generation Including Nitrogen As a Heteroatom

Wednesday, November 16, 2016: 12:30 PM
Franciscan B (Hilton San Francisco Union Square)
Alon Grinberg Dana1, Beat Buesser1, Shamel S. Merchant1 and William H. Green2, (1)Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, MA, (2)Chemical Engineering, Massachusetts Institute of Technology, Cambridge, MA

The open-source Reaction Mechanism Generator (RMG) software and its thermochemical and reaction kinetics databases have been extended to include nitrogen as a heteroatom. Specific changes to RMG and the mining of thermochemistry and reaction kinetics data will be discussed. This new version of RMG has been tested by generating a reaction mechanism for pyrolysis and oxidation of ethylamine (CH3CH2NH2), and the generated model was benchmarked to recent shock tube studies. Ethylamine was selected as a model nitrogen-containing organic species since it is the simplest primary amine containing important characteristic chemical bonds (i.e., C–C, C–H, C–N, and N–H), and it is also a model molecule for nitrogen-containing species found in biofuels. Validation of the reaction network with experimental data showed that the generated model successfully reproduces measured radical levels (NH2 and OH) as well as ignition delay times. This work presents the potential to automatically generate detailed chemical models for nitrogen-containing species, and specifically unveils the pyrolysis and oxidation mechanisms of ethylamine.

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