Low temperature oxidation of n-butylcyclohexane

Natelson, Robert H.; Kurman, Matthew S.; Cernansky, Nicholas P.; Miller, David L.

doi:10.1016/j.combustflame.2011.05.004

Cited by 41 publications

(34 citation statements)

References 58 publications

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“…Acetic acid has already been detected in the study of the oxidation of n-butane in a jet-stirred reactor [39] and in the study of the oxidation of n-butyl-cyclohexane in a flow reactor [60].…”

Section: Formation Of Organic Acidsmentioning

confidence: 99%

Experimental and modeling investigation of the low-temperature oxidation of n-heptane

Herbinet

Husson

Serinyel

et al. 2012

Combustion and Flame

177

240

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The low-temperature oxidation of n-heptane, one of the reference species for the octane rating of gasoline, was investigated using a jet-stirred reactor and two methods of analysis: gas chromatography and synchrotron vacuum ultra-violet photo-ionization mass spectrometry (SVUV-PIMS) with direct sampling through a molecular jet. The second method allowed the identification of products, such as molecules with hydroperoxy functions, which are not stable enough to be detected using gas chromatography. Mole fractions of the reactants and reaction products were measured as a function of temperature (500-1100K), at a residence time of 2s, at a pressure of 800 torr (1.06 bar) and at stoichiometric conditions. The fuel was diluted in an inert gas (fuel inlet mole fraction of 0.005). Attention was paid to the formation of reaction products involved in the low temperature oxidation of n-heptane, such as olefins, cyclic ethers, aldehydes, ketones, species with two carbonyl groups (diones) and ketohydroperoxides. Diones and ketohydroperoxides are important intermediates in the low temperature oxidation of n-alkanes but their formation have rarely been reported. Significant amounts of organic acids (acetic and propanoic acids) were also observed at low temperature. The comparison of experimental data and profiles computed using an automatically generated detailed kinetic model is overall satisfactory. A route for the formation of acetic and propanoic acids was proposed. Quantum calculations were performed to refine the consumption routes of ketohydroperoxides towards diones.

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Section: Formation Of Organic Acidsmentioning

confidence: 99%

Experimental and modeling investigation of the low-temperature oxidation of n-heptane

Herbinet

Husson

Serinyel

et al. 2012

Combustion and Flame

177

240

View full text Add to dashboard Cite

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“…They also made species concentration measurements in a flow reactor at 1 atm in the temperature range 650 to 1075 K, and at equivalence ratios of 1 and 1.5. Natelson et al 9 also studied nBCH oxidation in a flow reactor at temperatures in the range 600 to 820 K at 0.8 MPa pressure, 120 ms residence time, at an equivalence ratio ( φ ) of 0.38 to determine its low‐temperature behavior. They measured species concentrations and observed NTC behavior from 670 to 825 K. Hong et al 10 measured the ST ignition of nBCH and the time evolution of ȮH and water over a temperature range of 1280‐1480 K, at pressures of 1.5 and 3 atm, for φ = 0.5 and 1.0.…”

Section: Introductionmentioning

confidence: 99%

“…However, the model was limited in its ability to predict low‐temperature behavior. Natelson et al 9 expanded the low‐temperature model in JetSurf1.1 11 with a reaction scheme of 42 species and 80 reactions. It reasonably predicted the low‐temperature oxidation of nBCH in their flow reactor experiments.…”

Section: Introductionmentioning

confidence: 99%

A detailed chemical kinetic modeling and experimental investigation of the low‐ and high‐temperature chemistry of n‐butylcyclohexane

Pitz

Liang

Kukkadapu

et al. 2020

Int J of Chemical Kinetics

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Chemical kinetic models of gasoline, jet, and diesel fuels and their mixtures with bioderived fuels are needed to assess fuel property effects on efficiency, emissions, and other performance metrics in internal combustion and gas turbine engines. As these real fuels have too many fuel components to be included in a chemical kinetic model, surrogate fuels containing fewer components are used to represent them. These surrogate fuels mimic the chemical classes or molecular structures contained in the real fuel. One of the important chemical classes in gasoline, jet, and diesel fuels comprises cyclohexanes. Cyclohexanes comprise about 30% or more by weight in diesel fuel. Also, Mueller et al (Energy Fuels. 2012;26(6):3284‐3303) proposed n‐butylcyclohexane (nBCH) as a component in a nine‐component surrogate palette to represent the ignition properties, distillation curve, density, and molecular structures of a diesel certification fuel. In this work, experimental measurements of the ignition delay times (IDTs) of nBCH in a shock tube and in a rapid compression machine are reported over a wide range of temperature, pressure, and equivalence ratio important for enabling the validation of a chemical kinetic model for nBCH for combustion in diesel engines. The range of conditions are temperatures of 630–1420 K, pressures of 10, 30, and 50 bar, and equivalence ratios of 0.3, 0.5, 1.0, and 2.0 in ‘air’. A detailed chemical model is developed for nBCH to simulate its ignition at both low and high‐temperature conditions and at relevant elevated pressures. The experimentally measured IDTs are used to improve and validate the chemical kinetic model.

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“…Both types of heated flow reactors can be used to gain information about global reactivity and also about the formation of a wide range of products. Examples of low‐temperature product measurements performed in flow tubes can be found in papers of the teams of Cernansky and Dryer. However, the determination of initial conditions and temperature profiles is certainly a significant source of uncertainty in flow tubes, which does not exist in JSR.…”

Section: Introductionmentioning

confidence: 99%

Progress in Understanding Low‐Temperature Organic Compound Oxidation Using a Jet‐Stirred Reactor

Herbinet

Battin‐Leclerc

2014

Int J of Chemical Kinetics

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The jet‐stirred reactor (JSR) has become a tool frequently used to study the oxidation of a wide range of reactants and particularly to obtain data for testing detailed kinetic models. This paper aims to discuss recent knowledge pertaining to low‐temperature oxidation of hydrocarbons and oxygenated reactants that has been gained from using a JSR in connection with gas chromatography, especially for the detailed quantification of cyclic ethers. Furthermore, JSR in conjunction with mass spectrometry has been applied to the detection of hydroperoxides, including ketohydroperoxides, acids, and compounds with two carbonyl functions. Finally, along with optical diagnostics, JSR has notably been used for the detection of hydrogen peroxide and OH and HO2 radicals. These aspects are also discussed here.

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Low temperature oxidation of n-butylcyclohexane

Cited by 41 publications

References 58 publications

Experimental and modeling investigation of the low-temperature oxidation of n-heptane

Experimental and modeling investigation of the low-temperature oxidation of n-heptane

A detailed chemical kinetic modeling and experimental investigation of the low‐ and high‐temperature chemistry of n‐butylcyclohexane

Progress in Understanding Low‐Temperature Organic Compound Oxidation Using a Jet‐Stirred Reactor

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