Simulated production of OH, HO2, CH2O, and CO2 during dilute fuel oxidation can predict 1st-stage ignition delays

Buras, Zachary J.; Safta, Cosmin; Zádor, Judit; Sheps, Leonid

doi:10.1016/j.combustflame.2019.12.013

Simulated production of OH, HO₂, CH₂O, and CO₂ during dilute fuel oxidation can predict 1st-stage ignition delays

Journal Article · Tue Feb 04 23:00:00 EST 2020 · Combustion and Flame

DOI:https://doi.org/10.1016/j.combustflame.2019.12.013· OSTI ID:1601435

Buras, Zachary J. ^[1]; Safta, Cosmin ^[1]; Zádor, Judit ^[1]; Sheps, Leonid ^[1]

Sandia National Lab. (SNL-CA), Livermore, CA (United States)

Chemical kinetics simulations are used to explore whether detailed measurements of relevant chemical species during the oxidation of very dilute fuels (less than 1 Torr partial pressure) in a high-pressure plug flow reactor (PFR) can predict autoignition propensity. We find that for many fuels the timescale for the onset of spontaneous oxidation in dilute fuel/air mixtures in a simple PFR is similar to the 1st-stage ignition delay time (IDT) at stoichiometric engine-relevant conditions. For those fuels that deviate from this simple trend, the deviation is closely related to the peak rate of production of OH, HO₂, CH₂O, and CO₂ formed during oxidation. We use these insights to show that an accurate correlation between simulated profiles of these species in a PFR and 1st-stage IDT can be developed using convolutional neural networks. Our simulations suggest that the accuracy of such a correlation is 10–50%, which is appropriate for rapid fuel screening and may be sufficient for predictive fuel performance modeling.

View Accepted Manuscript (DOE)

Research Organization:: Sandia National Laboratories (SNL-CA), Livermore, CA (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: AC04-94AL85000

OSTI ID:: 1601435

Alternate ID(s):: OSTI ID: 1691873

Report Number(s):: SAND--2019-10878J; 679398

Journal Information:: Combustion and Flame, Journal Name: Combustion and Flame Vol. 216; ISSN 0010-2180

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Simulated production of OH, HO2, CH2O, and CO2 during dilute fuel oxidation can predict 1st-stage ignition delays

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Simulated production of OH, HO₂, CH₂O, and CO₂ during dilute fuel oxidation can predict 1st-stage ignition delays