High-pressure oxidation of ethane

Hashemi, Hamid; Jacobsen, Jon G.; Rasmussen, Christian T.; Christensen, Jakob M.; Glarborg, Peter; Gersen, Sander; van Essen, Martijn; Levinsky, Howard B.; Klippenstein, Stephen J.

doi:10.1016/j.combustflame.2017.03.028

Title: High-pressure oxidation of ethane

Journal Article · Tue May 02 00:00:00 EDT 2017 · Combustion and Flame

DOI:https://doi.org/10.1016/j.combustflame.2017.03.028· OSTI ID:1373395

^[1]; Jacobsen, Jon G. ^[1]; Rasmussen, Christian T. ^[1]; Christensen, Jakob M. ^[1]; Glarborg, Peter ^[1]; Gersen, Sander ^[2]; van Essen, Martijn ^[2]; Levinsky, Howard B. ^[3]; Klippenstein, Stephen J. ^[4]

Technical Univ. of Denmark, Lyngby (Denmark)
DNV-GL Oil & Gas, Groningen (The Netherlands)
DNV-GL Oil & Gas, Groningen (The Netherlands); Univ. of Groningen, Groningen (The Netherlands)
Argonne National Lab. (ANL), Argonne, IL (United States)

Here, ethane oxidation at intermediate temperatures and high pressures has been investigated in both a laminar flow reactor and a rapid compression machine (RCM). The flow-reactor measurements at 600–900 K and 20–100 bar showed an onset temperature for oxidation of ethane between 700 and 825 K, depending on pressure, stoichiometry, and residence time. Measured ignition delay times in the RCM at pressures of 10–80 bar and temperatures of 900–1025 K decreased with increasing pressure and/or temperature. A detailed chemical kinetic model was developed with particular attention to the peroxide chemistry. Rate constants for reactions on the C₂H₅O₂ potential energy surface were adopted from the recent theoretical work of Klippenstein. In the present work, the internal H-abstraction in CH₃CH₂OO to form CH₂CH₂OOH was treated in detail. Modeling predictions were in good agreement with data from the present work as well as results at elevated pressure from literature. The experimental results and the modeling predictions do not support occurrence of NTC behavior in ethane oxidation. Even at the high-pressure conditions of the present work where the C₂H₅ + O₂ reaction yields ethylperoxyl rather than C₂H₄ + HO₂, the chain branching sequence CH₃CH₂OO → CH₂CH₂OOH → ^+O₂ OOCH₂CH₂OOH → branching is not competitive, because the internal H-atom transfer in CH₃CH₂OO to CH₂CH₂OOH is too slow compared to thermal dissociation to C₂H₄ and HO₂.

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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) (SC-22), Chemical Sciences, Geosciences, and Biosciences Division; European Graduate School (EGS); MAN Diesel and Turbo; European Union - Horizon 2020 Research and Innovation Programme; USDOE

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 1373395

Alternate ID(s):: OSTI ID: 1396740

Journal Information:: Combustion and Flame, Vol. 182, Issue C; ISSN 0010-2180

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 60 works

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
ethane
high pressure
ignition
reaction kinetics

Title: High-pressure oxidation of ethane

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