Theory and modeling of relevance to prompt-NO formation at high pressure

Klippenstein, Stephen J.; Pfeifle, Mark; Jasper, Ahren W.; Glarborg, Peter

doi:10.1016/j.combustflame.2018.04.029

Title: Theory and modeling of relevance to prompt-NO formation at high pressure

Journal Article · Mon May 21 00:00:00 EDT 2018 · Combustion and Flame

DOI:https://doi.org/10.1016/j.combustflame.2018.04.029· OSTI ID:1462738

^[1];

^[1]; Jasper, Ahren W. ^[1]; Glarborg, Peter ^[2]

Argonne National Lab. (ANL), Argonne, IL (United States). Chemical Sciences and Engineering Division
Technical Univ. of Denmark, Lyngby (Denmark). Dept. of Chemical and Biochemical Engineering

An improved understanding of NO_x formation at high pressures would be of considerable utility to efforts to develop advanced combustion devices. Here a combination of theoretical and modeling studies are implemented in an effort to improve the accuracy of models for the prompt NO process, which is the dominant source of NO under many conditions, and to improve our understanding of the role of this process at high pressures. The theoretical effort implements state-of-the-art treatments of NCN thermochemistry, the interrelated CH + N₂ and NCN + H kinetics, and the kinetics of the NCN + OH reaction. For both reaction systems, we implement high level ab initio transition state theory based master equation simulations paying particular attention to the role of stabilization processes. For the NCN + H kinetics we include a treatment of inter-system crossing. The modeling effort focuses on exploring the role of pressure and prompt NO for premixed laminar flames at pressures ranging from 1 to 15 atm, via a comparison with the available experimental data. Additional simulations at higher pressures further explore the mechanistic changes at the pressures of relevance to applied combustion devices (e.g., 100 atm).

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Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences, and Biosciences Division; Innovation Fund Denmark

Grant/Contract Number:: AC02-06CH11357; 59044

OSTI ID:: 1462738

Alternate ID(s):: OSTI ID: 1525524

Journal Information:: Combustion and Flame, Vol. 195, Issue C; ISSN 0010-2180

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 39 works

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03 NATURAL GAS
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Flame Modeling
NOx
Theoretical Chemical Kinetics
High pressure
Prompt NOx
NCN kinetics