Understanding low-temperature first-stage ignition delay: Propane

Merchant, Shamel S.; Goldsmith, C. Franklin; Vandeputte, Aäron G.; Burke, Michael P.; Klippenstein, Stephen J.; Green, William H.

doi:10.1016/j.combustflame.2015.07.005

Title: Understanding low-temperature first-stage ignition delay: Propane

Journal Article · Mon Aug 10 00:00:00 EDT 2015 · Combustion and Flame

DOI:https://doi.org/10.1016/j.combustflame.2015.07.005· OSTI ID:1369859

^[1]; Goldsmith, C. Franklin ^[2]; Vandeputte, Aäron G. ^[1]; Burke, Michael P. ^[3]; Klippenstein, Stephen J. ^[4];

^[1]

Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)
Argonne National Lab. (ANL), Argonne, IL (United States); Brown Univ., Providence, RI (United States)
Argonne National Lab. (ANL), Argonne, IL (United States); Columbia Univ., New York, NY (United States)
Argonne National Lab. (ANL), Argonne, IL (United States)

The low-temperature auto-ignition of fuels is a complex process, occurring in multiple stages with distinct chemical processes governing each stage. The conversion from alkyl radical to chain branching products, which occurs through successive O₂ additions followed by thermal decomposition of the products, is at the core of the auto-ignition process. Our detailed understanding of this central process continues to evolve, with recent theoretical kinetics studies providing a particularly comprehensive description of the radical oxidation process for propane. Here, we employ this improved description in a detailed numerical and analytical exploration of the first-stage ignition delay for low-temperature auto-ignition of propane, which may be considered as a prototype for larger alkane fuels. The traditional first-stage of ignition can be divided into two stages (stage-1A and stage-1B). During stage-1A, the concentration of radicals grows exponentially, and both OH and HO₂ are important in the consumption of the fuel and generation of alkyl radicals. Stage-1A ends when the concentration of HO₂ is sufficiently high that the chain-terminating bimolecular reaction HO₂ + HO₂ becomes competitive with other HO₂ reactions including HO₂ + fuel, thus slowing the HO₂ concentration rise such that it is no longer a key contributor to fuel consumption. During stage-1B, increasing temperature and growing side reactions with secondary chemistry reduce the positive feedback and the concentrations of ketohydroperoxide species stop growing exponentially. The end of this stage is associated with the maximum in ketohydroperoxide, after which it is depleted. We present simple analytical approximations for the time it takes to complete these two sub-stages. These expressions clarify which rate constants control first-stage ignition, and they quantify how the ignition is influenced by mixture composition, temperature and pressure. Furthermore, the analysis is extended to longer alkane fuels and is shown to provide fairly reliable predictions of the first-stage ignition delay.

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Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Combustion Energy Frontier Research Center (CEFRC)

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

Grant/Contract Number:: SC0001198; AC02-06CH11357; DEAC02-06CH11357; 59044

OSTI ID:: 1369859

Alternate ID(s):: OSTI ID: 1247749

Journal Information:: Combustion and Flame, Vol. 162, Issue 10; Related Information: CEFRC partners with Princeton University (lead); Argonne National Laboratory; University of Connecticut; Cornell University; Massachusetts Institute of Technology; University of Minnesota; Sandia National Laboratories; University of Southern California; Stanford University; University of Wisconsin, Madison; ISSN 0010-2180

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 104 works

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Propane
Low temperature combustion
Peroxy chemistry
First-stage ignition delay

Title: Understanding low-temperature first-stage ignition delay: Propane

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