Reduced chemical kinetic model for CH4-air non-premixed flames including excited and charged species

López-Cámara, Claudia-F; Saggese, Chiara; Pitz, William J.; Shao, Xiao; Im, Hong G.; Dunn-Rankin, Derek

doi:10.1016/j.combustflame.2023.112822

Title: Reduced chemical kinetic model for CH₄-air non-premixed flames including excited and charged species

Journal Article · 08 May 2023 · Combustion and Flame

DOI: https://doi.org/10.1016/j.combustflame.2023.112822 · OSTI ID:1972905

^[1];

^[2]; Pitz, William J. ^[2];

^[3]; Im, Hong G. ^[3];

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Univ. of California, Irvine, CA (United States)
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States). Materials Science Division
King Abdullah University of Science and Technology (KAUST), Thuwal (Saudi Arabia)

Electric fields can impact small laminar flames by changing their shape and overall behavior by acting on charged species produced in combustion. However, no reduced chemical kinetic model has been developed considering both major species and minor species related to flame characterization and flame behavior in the presence of an electric field. Here, this study presents a reduced chemical kinetic model for methane-air combustion which includes minor excited species (CH*and OH*) and charged species (H₃O⁺, HCO⁺, C₂H₃O⁺, CH₅O⁺, O$$_{2}^{–}$$, OH^–, e^–, CO$$_{3}^{–}$$, CHO$$_{2}^{–}$$, O^–, CHO$$_{3}^{–}$$). The results employing the reduced chemistry model have been validated for a two-dimensional flame geometry by comparison with (i) detailed chemistry simulation results for species location and peak values, and (ii) experimental CH* chemiluminescence location, considering the self-repulsion of charges yet without externally applied electric field to the flame. This reduced chemical kinetic model, with 45 species and 216 reactions, shows a computational demand one-third that of employing its equivalent detailed chemistry (83 species and 394 reactions). The reduction is modest but significant considering that high fidelity is needed to capture the behavior of the chemi-ion and chemiluminescent species. Future works will involve the use of this model for simulations predicting flame behavior with applied electric field (i.e., field strength ≠0 kV/cm).

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Research Organization:: Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA); National Science Foundation (NSF); National Aeronautics and Space Administration (NASA)

Grant/Contract Number:: AC52-07NA27344

OSTI ID:: 1972905

Alternate ID(s):: OSTI ID: 1973526

Report Number(s):: LLNL-JRNL-832082; 1047329

Journal Information:: Combustion and Flame, Journal Name: Combustion and Flame Vol. 253; ISSN 0010-2180

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
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Title: Reduced chemical kinetic model for CH4-air non-premixed flames including excited and charged species

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References (43)

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Title: Reduced chemical kinetic model for CH₄-air non-premixed flames including excited and charged species