Detailed, sterically-resolved modeling of soot oxidation: Role of O atoms, interplay with particle nanostructure, and emergence of inner particle burning

Frenklach, Michael; Liu, Zhenyuan; Singh, Ravi I.; Galimova, Galiya R.; Azyazov, Valeriy N.; Mebel, Alexander M.

doi:10.1016/j.combustflame.2017.10.012

Title: Detailed, sterically-resolved modeling of soot oxidation: Role of O atoms, interplay with particle nanostructure, and emergence of inner particle burning

Journal Article · 05 November 2017 · Combustion and Flame

DOI: https://doi.org/10.1016/j.combustflame.2017.10.012 · OSTI ID:1462689

^[1]; Liu, Zhenyuan ^[1]; Singh, Ravi I. ^[1]; Galimova, Galiya R. ^[2]; Azyazov, Valeriy N. ^[3]; Mebel, Alexander M. ^[4]

University of California, Berkeley, CA (United States)
Samara National Research University (Russian Federation)
Samara National Research University (Russian Federation); Russian Academy of Sciences (RAS), Moscow (Russian Federation). P.N. Lebedev Physical Institute
Florida International University, Miami, FL (United States)

A newly-developed detailed mechanism of soot oxidation was tested against experimental observations. The computations were performed at an atomistic level and with a detailed consideration of soot particle surface sites. Several additional reactions were investigated theoretically and one of them, oxidation of embedded five-member rings by O atoms, was included in the model. Here, the primary focus of the study was on the high-temperature shock-tube experiments of Roth et al. (1991). The reaction model was able to reproduce the experimental results, but required coupling to particle nanostructure: partial oxidation of PAH molecules and the decrease in PAH initial sizes along the oxidation path. The principle reaction mechanism was identified to be the formation of oxyradicals, their decomposition, formation of hard-to-oxidize embedded five-member rings, and oxidation of the latter predominantly by O atoms. The analysis identified O as the most effective oxidizer of the embedded five-member rings, which thus controls the rate of the overall oxidation. The model thus predicts fast oxidation during a brief initial period followed by a slow-oxidation one. The model of partial oxidation of an aromatic molecule and switching to the next intact molecule suggests pore formation and subsequent inner particle burning. We also investigated the ability of the present model to reproduce recent measurements of soot oxidation rates performed by Camacho et al. (2015) at about 1000 K. The initial reaction model failed to predict these results, and no adjustment could reconcile the differences. The only way to bring the model to experimental values was by assuming a catalytic decomposition of water on the reactor wall supplying additional radicals, H and OH, to the reacting gas mixture. Additional chemistry, oxidation through complex formation at neighboring surface sites, was required to fully reproduce the experimental observations. These additional reactions were found to play no role in the high-temperature simulations, nor were they sufficient to reproduce the low-temperature experiment on their own, without the assumed catalytic decomposition of water.

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Research Organization:: Lawrence Berkeley National Laboratory, Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Organization:: USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR); United States Army Corps of Engineers (USACE); Ministry of Education and Science of the Russian Federation; USDOE

Grant/Contract Number:: AC02-05CH11231; W912HQ-07-C-0044; 14.Y26.31.0020

OSTI ID:: 1462689

Alternate ID(s):: OSTI ID: 1576837

Journal Information:: Combustion and Flame, Vol. 188, Issue C; ISSN 0010-2180

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 75 works

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