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dc.contributor.authorGrinberg Dana, Alon
dc.contributor.authorBusser, Beat Andreas
dc.contributor.authorMerchant, Shamel Sarfaraz
dc.contributor.authorGreen Jr, William H
dc.date.accessioned2020-06-12T19:18:30Z
dc.date.available2020-06-12T19:18:30Z
dc.date.issued2018-02
dc.date.submitted2017-12
dc.identifier.issn0538-8066
dc.identifier.urihttps://hdl.handle.net/1721.1/125783
dc.description.abstractThe open source rate-based Reaction Mechanism Generator (RMG) software and its thermochemical and kinetics databases were extended to include nitrogen as a heteroatom. Specific changes to RMG and the mining of thermochemistry and reaction kinetics data are discussed. This new version of RMG has been tested by generating a detailed pyrolysis and oxidation model for ethylamine (EA, CH3CH2NH2) at ∼1400 K and ∼2 bar, and comparing it to recent shock tube studies. Validation of the reaction network with recent experimental data showed that the generated model successfully reproduced the observed species as well as ignition delay measurements. During pyrolysis, EA initially decomposes via a CC bond scission, and the CH2NH2 product subsequently produces the first H radicals in this system via β-scission. As the concentration of H increases, the major EA consuming reaction becomes H abstraction at the α-site by H radicals, leading to a chain reaction since its product generates more H radicals. During oxidation, the dominant N2-producing route is mediated by NO and N2O. The observables were found to be relatively sensitive to the CC and CN EA bond scission reactions as well as to the thermodynamic values of EA; thermodynamic data for EA were computed at the CBS-QB3 level and reported herein. This work demonstrates the ability of RMG to construct adequate kinetic models for nitrogenous species and discusses the pyrolysis and oxidation mechanisms of EA.en_US
dc.description.sponsorshipSwiss National Science Foundation (Grant PBEZB2-140081)en_US
dc.description.sponsorshipUS Department of Energy, Office of Basic Energy Sciences (Award DE-SC0014901)en_US
dc.language.isoen
dc.publisherWileyen_US
dc.relation.isversionofhttp://dx.doi.org/10.1002/kin.21154en_US
dc.rightsCreative Commons Attribution-Noncommercial-Share Alikeen_US
dc.rights.urihttp://creativecommons.org/licenses/by-nc-sa/4.0/en_US
dc.sourceProf. Green via Ye Lien_US
dc.titleAutomated Reaction Mechanism Generation Including Nitrogen as a Heteroatomen_US
dc.typeArticleen_US
dc.identifier.citationDana, Alon Grinberg et al. "Automated Reaction Mechanism Generation Including Nitrogen as a Heteroatom." International Journal of Chemical Kinetics 50, 4 (February 2018) © 2018 Wiley Periodicals, Incen_US
dc.contributor.departmentMassachusetts Institute of Technology. Department of Chemical Engineeringen_US
dc.relation.journalInternational Journal of Chemical Kineticsen_US
dc.eprint.versionAuthor's final manuscripten_US
dc.type.urihttp://purl.org/eprint/type/JournalArticleen_US
eprint.statushttp://purl.org/eprint/status/PeerRevieweden_US
dc.date.updated2020-06-08T14:32:32Z
dspace.date.submission2020-06-08T14:32:35Z
mit.journal.volume50en_US
mit.journal.issue4en_US
mit.licenseOPEN_ACCESS_POLICY


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