Experimental and Kinetic Modeling Study of Methanol Ignition and Oxidation at High Pressure

Aranda, Verónica; Christensen, Jakob Munkholt; Alzueta, María U.; Glarborg, Peter; Gersen, Sander; Gao, Yide; Marshall, Paul

doi:10.1002/kin.20764

Cited by 58 publications

(60 citation statements)

References 55 publications

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“…The model, which is discussed in more detail below, was based on previous work on highpressure oxidation of hydrogen [29], hydrogen/carbon monoxide [30], methane [22,27], acetylene [31], ethylene [32], and methanol [33]. In the present work, it was updated with special emphasis on the peroxide chemistry and evaluated by comparison to the present data as well as to data reported in literature.…”

Section: Chemical Kinetic Model and Ab Initio Calculationsmentioning

confidence: 97%

High-pressure oxidation of ethane

Hashemi

Jacobsen

Rasmussen

et al. 2017

Combustion and Flame

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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 K 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 C 2 H 5 O 2 potential energy surface were adopted from the recent theoretical work of Klippenstein. In the present work, the internal H-abstraction in CH 3 CH 2 OO to form CH 2 CH 2 OOH 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 C 2 H 5 + O 2 reaction yields ethylperoxyl rather than C 2 H 4 + HO 2 , the chain branching sequence CH 3 CH 2 OO −→ CH 2 CH 2 OOH +O 2 −→ OOCH 2 CH 2 OOH → branching is not competitive, because the internal H-atom transfer in CH 3 CH 2 OO to CH 2 CH 2 OOH is too slow compared to thermal dissociation to C 2 H 4 and HO 2 .

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Section: Chemical Kinetic Model and Ab Initio Calculationsmentioning

confidence: 97%

High-pressure oxidation of ethane

Hashemi

Jacobsen

Rasmussen

et al. 2017

Combustion and Flame

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“…Other flow reactor studies include investigations by Alzueta et al [13], Ing et al [14], Rasmussen et al [15] and Aranda et al [16]. Alzueta et al [13] studied the oxidation of methanol with and without NO in a flow reactor, performing the experiments at atmospheric pressure in the temperature range 700-1500 K. Ing et al [14] reported experimental data for methanol in a flow reactor under pyrolysis and oxidation conditions.…”

Section: Introductionmentioning

confidence: 99%

“…Methanol pyrolysis was studied at 1073 K over a pressure range of 1-10 atm while oxidation experiments were conducted over a temperature range of 873-1073 K and a pressure range of 1-5 atm. Rasmussen et al [15] also studied the oxidation of methanol in a flow reactor with and without the presence of NO in a temperature range of 650-1350 K. Recently Aranda et al [16] studied methanol oxidation at high pressures (20-100 atm) and low temperatures (600-900 K).…”

Section: Introductionmentioning

confidence: 99%

A detailed chemical kinetic modeling, ignition delay time and jet-stirred reactor study of methanol oxidation

Burke

Metcalfe

Burke

et al. 2016

Combustion and Flame

236

167

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“…The objective of the present study is to develop and evaluate a detailed chemical kinetic model for oxidation of acetylene at high pressure and intermediate temperatures. The model draws on previous work on the high‐pressure, medium temperature oxidation of small hydrocarbons and alcohols , as well as recent results in atmospheric chemistry. The rate constants for the reactions of acetylene with HO 2 and O 2 are investigated from theory.…”

Section: Introductionmentioning

confidence: 99%

Experimental and Kinetic Modeling Study of C₂H₂ Oxidation at High Pressure

Giménez-López

Rasmussen

Hashemi

et al. 2016

Int J of Chemical Kinetics

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A detailed chemical kinetic model for oxidation of C 2 H 4 in the intermediate temperature range and high pressure has been developed and validated experimentally. New ab initio calculations and RRKM analysis of the important C 2 H 3 + O 2 reaction was was used to obtain rate coefficients over a wide range of conditions (0.003-100 bar, 200-3000 K). The results indicate that at 60 bar vinyl peroxide, rather than CH 2 O and HCO, is the dominant product.The experiments, involving C 2 H 4 /O 2 mixtures diluted in N 2 , were carried out in a high pressure flow reactor at 600-900 K and 60 bar, varying the reaction stoichiometry from very lean to fuel-rich conditions. Model predictions are generally satisfactory. The governing reaction mechanisms are outlined based on calculations with the kinetic model. Under the investigated conditions the oxidation pathways for C 2 H 4 are more complex than those prevailing at higher temperatures and lower pressures. The major differences are the importance of the hydroxyethyl (CH 2 CH 2 OH) and 2-hydroperoxyethyl 1 (CH 2 CH 2 OOH) radicals, formed from addition of OH and HO 2 to C 2 H 4 , and vinyl peroxide, formed from C 2 H 3 + O 2 . Hydroxyethyl is oxidized through the peroxide HOCH 2 CH 2 OO (lean conditions) or through ethenol (low O 2 concentration), while 2-hydroperoxyethyl is converted through oxirane. [2][3][4][5][6][7], shock tubes [8][9][10][11][12] and premixed laminar flames [13][14][15][16][17], covering a wide range of stoichiometries and temperatures. Most of the reported work, however, have been carried out at near atmospheric pressure. A few results are available from flow reactor studies at 5-10 bar [6], but despite their relevance for the chemistry in engines, gas turbines, and gas-to-liquid processes, data at high pressures are limited.The objective of the present study is to obtain experimental results for the oxidation of C 2 H 4 at high pressure (60 bar) as functions of temperature (600-900 K) and stoichiometry (lean to fuel-rich) and analyze them in terms of a detailed chemical kinetic model. The oxidation pathways for C 2 H 4 under these conditions are different from those prevailing at higher temperatures and lower pressures and the results of the current work help to extend the validation range for chemical kinetic modeling of C 2 H 4 oxidation. This paper is part of a series investigating the high-pressure, medium temperature oxidation of simple fuels: previously work has been reported for CO/H 2 , CH 4 , and CH 4 /C 2 H 6 mixtures [18,19]. The present kinetic model draws on this work, as well as recent results in tropospheric chemistry. Furthermore, the important reaction of C 2 H 3 with O 2 was characterized from ab initio calculations over a wide range of pressure and temperature. 3 ExperimentalThe experimental setup is a laboratory-scale high pressure laminar flow reactor designed to approximate plug-flow. The setup is described in detail elsewhere [18] and only a brief description is provided here. The system enables well-defined investigations of...

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Experimental and Kinetic Modeling Study of Methanol Ignition and Oxidation at High Pressure

Cited by 58 publications

References 55 publications

High-pressure oxidation of ethane

High-pressure oxidation of ethane

A detailed chemical kinetic modeling, ignition delay time and jet-stirred reactor study of methanol oxidation

Experimental and Kinetic Modeling Study of C₂H₂ Oxidation at High Pressure

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Experimental and Kinetic Modeling Study of Methanol Ignition and Oxidation at High Pressure

Cited by 58 publications

References 55 publications

High-pressure oxidation of ethane

High-pressure oxidation of ethane

A detailed chemical kinetic modeling, ignition delay time and jet-stirred reactor study of methanol oxidation

Experimental and Kinetic Modeling Study of C2H2 Oxidation at High Pressure

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Experimental and Kinetic Modeling Study of C₂H₂ Oxidation at High Pressure