Combustion Of Alkanes Research Articles

Catalytic combustion of light hydrocarbons over Pd − Pt/Al2O3: The hidden Pt1 active sites

Rationalizing the roles of different active phases in Pd − Pt/Al2O3 for light hydrocarbon (methane, ethane, propane, ethylene, and propylene) catalytic combustion is of central importance in producing practical air pollution abatement and power generation systems. So far, considerable efforts have been paid to understanding the microstructural evolution of Pd − Pt catalysts during high-temperature ageing, while much less is known about the key features in these catalysts at industry-related mild temperatures (e.g., ≤ 550 °C). In this article, by starting from platinum and palladium nitrates impregnated on commercially available γ-Al2O3, the microstructural evolution of Pd − Pt/Al2O3 induced by calcinations at below 550 °C in air was distinguished and further disentangled by comparison with the cases of Pt/Al2O3. Supported by electron microscopy, in situ DRIFTS, and other characterizations, we showed that the PdO nanoparticles on Pd − Pt/Al2O3 catalysts worked not only as a reactive phase for alkane combustion, but also as a “trapper” that reduced the amount of single-site Pt1 species by anchoring and aggregating them on the PdO (101) surface during calcinations. Since these Pt single atoms were highly reactive for the combustion of alkenes, Pd − Pt/Al2O3 exhibited enhanced methane/ethane/propane oxidation activity with increasing Pd contents, but were weaker ethylene and propylene oxidizers than Pt/Al2O3. Water and sulfur tolerance tests were also performed to evaluate the true practicability of the catalysts, which demonstrated the overall higher robustness of the Pd-free recipes for light hydrocarbon combustion.

Weakening Mn-O Bond Strength in Mn-Based Perovskite Catalysts to Enhance Propane Catalytic Combustion.

Exploring highly efficient and robust non-noble metal catalysts for VOC abatement is crucial but challenging. Mn-based perovskites are a class of redox catalysts with good thermal stability, but their activity in the catalytic combustion of light alkanes is insufficient. In this work, we modulated the Mn-O bond strength in a Mn-based perovskite via defect engineering, over which the catalytic activity of propane combustion was significantly enhanced. It demonstrates that the oxygen vacancy concentration and the Mn-O bond strength can be efficiently modulated by finely tuning the Ni content in SmNixMn1-xO3 perovskite catalysts (SNxM1-x), which in turn can enhance the redox ability and generate more active oxygen species. The SN0.10M0.90 catalyst with the lowest Mn-O bond strength exhibits the lowest apparent activation energy, over which the propane conversion rate increases by 3.6 times compared to that on the SmMnO3 perovskite catalyst (SM). In addition, a SN0.10M0.90/cordierite monolithic catalyst can also exhibit a remarkable catalytic performance and deliver excellent long-term durability (1000 h), indicating broad prospects in industrial applications. Moreover, the promotional effect of Ni substitution was further unveiled by density functional theory (DFT) calculations. This work brings a favorable guidance for the exploration of highly efficient perovskite catalysts for light alkane elimination.

Redox-induced controllable engineering of MnO2-MnxCo3-xO4 interface to boost catalytic oxidation of ethane

Multicomponent oxides are intriguing materials in heterogeneous catalysis, and the interface between various components often plays an essential role in oxidations. However, the underlying principles of how the hetero-interface affects the catalytic process remain largely unexplored. Here we report a unique structure design of MnCoOx catalysts by chemical reduction, specifically for ethane oxidation. Part of the Mn ions incorporates with Co oxides to form spinel MnxCo3-xO4, while the rests stay as MnO2 domains to create the MnO2-MnxCo3-xO4 interface. MnCoOx with Mn/Co ratio of 0.5 exhibits an excellent activity and stability up to 1000 h under humid conditions. The synergistic effects between MnO2 and MnxCo3-xO4 are elucidated, in which the C2H6 tends to be adsorbed on the interfacial Co sites and subsequently break the C-H bonds on the reactive lattice O of MnO2 layer. Findings from this study provide valuable insights for the rational design of efficient catalysts for alkane combustion.

Flame retardance and fume inhibition of bio-based composite flame retardant on bituminous combustion and its numerical models

To investigate the effects of sustainable bio-based composite flame retardant (BCFR) on flame retardance and fume suppression of bitumen and establish unified combustion models of bitumen and BCFR bitumen, the mass loss and fume release during bituminous and BCFR bituminous combustion processes were studied using thermogravimetry-Fourier transform infrared spectroscopy (TG-FTIR) tests. Results show that when bitumen burns out, BCFR bitumen remains the residue rates of 33%, 28% and 21% at 5, 10 and 15 °C/min, respectively. BCFR dilutes active free radicals involved in combustion at early bituminous combustion stage, thus reducing the reaction rate, and then inhibits bituminous combustion by forming intumescent char layer, increasing the char yield of bitumen, strengthening the thermal stability of char produced from bituminous combustion. BCFR does not reduce the kinds of fume constituents released from bituminous combustion but inhibits the release of aldehydes and phenols mainly by suppressing the oxidation reaction at early bituminous combustion stage. BCFR can effectively suppress the fumes release amount during bituminous combustion at lower heating rates. The proportions of alkanes and ketones released at the second and third stages of BCFR bituminous combustion are larger than those of bituminous combustion by 9.27% and 5.8% at 15 °C/min, respectively. Although BCFR has limited inhibitory effects on fume release amount at a larger heating rate, it inhibits the volatilization and combustion of alkanes in bitumen. Meanwhile, the combustion models of bitumen and BCFR bitumen established can better reproduce TG test results. This study develops a cleaner and more efficient bio-based flame retardant, and provides a reliable bituminous combustion model for large-scale fire simulation.

Experimental study of gas composition in the equilibrium state of a light alkane combustion reaction

Oil field-associated gas is typically a mixture of light alkanes. To ensure production safety, it is essential to investigate the combustion characteristics and the reaction mechanism of light alkane gas mixtures to uncover the underlying mechanisms of the combustion reaction. This paper investigates the equilibrium gas component concentrations resulting from the reaction of a gas mixture of methane, ethane, and propane at specific ratios through experimental tests. The study's results demonstrate that the equilibrium concentrations of methane, ethane, and propane initially decrease and then increase with the rise of the equivalence ratio under the same initial pressure conditions. In oxygen-poor conditions, the equilibrium concentration ratio of methane gradually increases in proportion to the equilibrium ratio, confirming that ethane and propane are the preferred participants in the reaction. Furthermore, a study of the equilibrium concentration of the critical intermediate product, ethylene, revealed that it does not completely oxidize in the combustion reaction. It can persist under both oxygen-rich and oxygen-poor conditions, with an equilibrium concentration of approximately 0.02%. The findings of this paper can serve as a theoretical supplement to the research on explosive gas combustion and explosions.

Automated Generation of a Compact Chemical Kinetic Model for n-Pentane Combustion.

We have employed automated mechanism generation tools to construct a detailed chemical kinetic model for combustion of n-pentane, as a step toward the generation of compact kinetic models for larger alkanes. Pentane is of particular interest as a prototype for combustion of alkanes and as the smallest paraffin employed as a hybrid rocket fuel, albeit at cryogenic conditions. A reaction mechanism for pentane combustion thus provides a foundation for modeling combustion of extra-large alkanes (paraffins) that are of more practical interest as hybrid rocket fuels, for which manual construction becomes infeasible. Here, an n-pentane combustion kinetic model is developed using the open-source software package Reaction Mechanism Generator (RMG). The model was generated and tested across a range of temperatures (650 to 1350 K) and equivalence ratios (0.5, 1.0, 2.0) at pressures of 1 and 10 atm. Available thermodynamic and kinetic databases were incorporated wherever possible. Predictions using the mechanism were validated against the published laminar burning velocities (Su) and ignition delay times (IDT) of n-pentane. To improve the model performance, a comprehensive analysis, including reaction path and sensitivity analyses of n-pentane oxidation, was performed, leading us to modify the thermochemistry and rate parameters for a few key species and reactions. These were combined as a separate data set, an RMG library, that was then used during mechanism generation. The resulting model predicted IDTs as accurately as the best manually constructed mechanisms, while remaining much more compact. It predicted flame speeds to within 10% of published experimental results. The degree of success of automated mechanism generation for this case suggests that it can be extended to construct reliable and compact models for combustion of larger n-alkanes, particularly when using this mechanism as a seed submodel.

Automatically generated detailed and lumped reaction mechanisms for low- and high-temperature oxidation of alkanes

In this work, we present a methodology on automatic generation of predictive lumped sub-mechanisms for normal and branched alkanes. This methodology aims at obtaining lumped reaction mechanisms that preserve the chemical behavior of each reaction class in the detailed model. To achieve this goal, detailed sub-mechanisms for combustion of alkanes are generated by employing an updated version of the MAMOX++ software developed in this work; recent progress in the low-temperature reaction classes and rate rules are incorporated into the updated software. Instead of computing the selectivities of several primary products with MAMOX++ and fitting the selectivities between the detailed and lumped models, this work proposes a new methodology to generate the lumped sub-mechanisms for fuel molecules. The stoichiometric parameters and the reaction rates for each reaction class in the lumped sub-mechanism are fitted to match those in the detailed model. Based on the present methodology, both the detailed and lumped sub-mechanisms for normal C5C10 alkanes and branched C5C8 alkanes, that is for 15 different fuels, are automatically generated and merged into a base chemistry model (i.e. AramcoMech 2.0), respectively. The detailed and lumped models are validated against the experimental data in the literature. The automatically generated detailed models for alkanes are able to capture the experimental targets across a wide range of conditions, demonstrating the robustness of the reaction classes and rate rules adopted. The lumped models for normal alkanes have similar performance to their respective detailed models, and are able to predict the oxidation behavior of normal alkanes. However, prediction deviations between the detailed and lumped models for branched alkanes are shown to be slightly greater.

A comparative study on the laminar C1–C4 n-alkane/NH3 premixed flame

This work aims to comparatively investigate the NH3 blending effects on the combustion of light alkanes, CH4/C2H6/C3H8,/nC4H10. The laminar burning velocity (Su0) and burned gas Marstein length of the stoichiometric alkane/NH3 blends were measured at 298 K, 0.1 MPa using expanding spherical flame and compared with the six mechanisms. Detailed kinetic analyses were conducted using a newly developed mechanism. The results show that the Su0 of each alkane exhibits a distinctive response to NH3 introduction, which amplified the difference of Su0 for the binary fuels. The C2H6/NH3 blend exhibits the maximum Su0 at low ammonia fraction but exceeds by nC4H10/NH3 at intermediate and high ammonia fraction. The Su0 reduction caused by NH3 blending is dominated by the scavenging effect on the OH and H radicals and less affected by the C-N interactions under all studied conditions. Consequently, the Su0 of larger alkanes are less influenced by the NH3 blending because of their diverse production sources of OH and H radicals. Due to the competitive effect of increased mixture Zel’dovich number and decreased Lewis number, burned gas Markstein length of the binary fuels tend to increase firstly and then decrease with increased NH3 fractions. In addition, ammonia blending energy fraction may be a more proper criterion in practical engineering usage compared with mole fraction, since the energy fraction of NH3 governs the relative reduction of Su0 and CO2 emissions independent of the alkane types, and these parameters are the major concerns in NH3 blending combustion.

Different roles of MoO3 and Nb2O5 promotion in short-chain alkane combustion over Pt/ZrO2 catalysts

Pt/ZrO2 catalysts promoted with MoO3 and Nb2O5 were tested for the combustion of short-chain alkanes (namely, methane, ethane, propane, and n-hexane). For short-chain alkane combustion, the inhibition of MoO3 (for the methane reaction) dramatically transformed to promotion (for the ethane, propane, and n-hexane reactions) as the carbon chain length increased, whereas the remarkable promotion of Nb2O5 gradually weakened with an increase in the carbon chain length. Based on a detailed study of the oxidation reactions of methane and propane over the catalysts, the different roles of the promoters in the reactions were ascribed to differences in the acidic properties of the surface and the oxidation or reduction states of the Pt species. The MoO3 promoter could decorate the surface of the Pt species for a Pt-Mo/ZrO2 catalyst, whereas the Nb2O5 promoter on the support could be partially covered by Pt particles for a Pt-Nb/ZrO2 catalyst. The formation of accessible Pt-MoO3 interfacial sites, a high concentration of metallic Pt species, and a high surface acidity in Pt-Mo/ZrO2 were responsible for the enhanced activity for catalytic propane combustion. The lack of enough accessible Pt-Nb2O5 interfacial sites but an enhanced surface acid sites in Pt-Nb/ZrO2 explained the slight improvement in activity for catalytic propane combustion. However, the stabilized Ptn+ species in Pt-Nb/ZrO2 were responsible for the much-improved activity for methane combustion, whereas the Ptn+ species in Pt-Mo/ZrO2 could be reduced during the oxidation reaction, and the fewer exposed surface Pt species because of MoO3 decoration accounted for the inhibited activity for methane combustion. In addition, it can be concluded that MoO3 promotion is favorable for the activation of C–C bonds, whereas Nb2O5 promotion is more beneficial for the activation of C–H bonds with high energy.

Quasi-steady combustion of normal-alkane droplets supported by Cool-Flame chemistry near diffusive extinction

Two steady-state chemical-kinetic approximations are introduced into the apparently most relevant five cool-flame steps of the latest San Diego mechanism for n-heptane, supplemented by a sixth step chosen to capture the influence of hot-flame chemistry on the cool flame in that mechanism, in order to obtain an effectively four-step chemical-kinetic description for addressing quasi-steady combustion of normal-alkane droplets in the lower-temperature part of the negative-temperature-coefficient (NTC) range, where cool-flame extinction is observed to occur. A development paralleling the classical activation-energy-asymptotic (AEA) analysis of the partial-burning regime, accompanied by an approximate description of a distributed reaction, is then pursued to make predictions of the combustion process, accounting for the large Lewis numbers of the fuel and intermediate species for the first time. The predictions are compared with results of droplet-combustion experiments performed in the International Space Station (ISS), showing reasonable agreement between theory and experiment and pointing to some needed future improvements in values of rate parameters. In addition, the theory predicts, for the first time, a limiting oxygen index (LOI) for droplet combustion of normal alkanes, giving, for example, for heptane burning in oxygen-nitrogen mixtures at normal room temperature, a corresponding oxygen mole fraction on the order of 0.10 in the ambient atmosphere, below which cool-flame-supported combustion cannot occur.

Selective low temperature chemical looping combustion of higher alkanes with Cu- and Mn- oxides

Chemical looping combustion (CLC) of n-hexadecane and n-heptane with copper and manganese oxides (CuO and Mn2O3) has been investigated in a fixed bed reactor to reveal the extent to which low temperature CLC can potentially be applicable to hydrocarbons. The effects of fuel to oxygen carrier ratio, fuel feed flow rate, and fuel residence time on the extent of combustion are reported. Methane did not combust, while near complete conversion was achieved for both n-hexadecane and n-heptane with excess oxygen carrier for CuO. For Mn2O3, complete reduction to Mn3O4 occurred, but the extent of combustion was controlled by the much slower reduction to MnO. Although the extent of cracking is relatively small in the absence of cracking catalysts, for the mechanism to be selective for higher hydrocarbons suggests that the reaction with oxygen involves radicals or carbocations arising from bond scission. Sintering of pure CuO occurred after repeated cycles, but this can easily be avoided using a support, such as alumina. The fact that higher hydrocarbons can be combusted selectively at 500 °C and below, offers the possibility of using CLC to remove these hydrocarbons and potentially other organics from hot gas streams.

Stable bimetallic Ru-Mo/Al2O3 catalysts for the light alkane combustion: Effect of the Mo addition

A series of Ru-Mo/γ-Al2O3 catalysts containing fixed Ru loading (5 wt.%) and variable Mo contents (1.6, 4.8 and 9.5 wt.%), were synthesized by co-impregnation method using Ru(NO)(NO3)3 and (NH3)6Mo7O24×4H2O as metal precursors and their catalytic characteristics were evaluated for the first time in combustion of propane used as a model compound. The effect of the Ru/Mo atomic ratio (3:1, 1:1 and 1:2) on the structure of the reduced samples was investigated by ICP-AES, BET, XRD, HRTEM, SEM-EDX, H2-TPR and chemisorption of hydrogen and oxygen. The surface properties of the catalysts were detailed studied by XPS spectroscopy. Structural characterization data lead to conclusion that a synergy effect of ruthenium and molybdenum is observed in the Ru-Mo/γ-Al2O3 catalysts. An increase of Mo loading caused the formation of smaller nanoparticles (dav = 1.3, 1.0 and 0.8 nm, respectively) as compared to the monometallic Ru system (dav = 1.4 nm). For low Mo loading (Ru:Mo atomic ratio of 3:1) the H2 uptake was higher (H/Ru = 0.55) than in the Ru/γ-Al2O3 sample (H/Ru = 0.52). This leads to the high activity of the 5%Ru-1.6%Mo catalyst in the propane combustion (TOF = 0.034 (s−1)). Moreover, the catalytic stability was much higher for the bimetallic Ru-Mo systems than for the monometallic Ru catalyst. Despite their high thermal stability under oxygen-rich atmosphere, bimetallic catalyst containing 4.8%Mo (Ru:Mo atomic ratio of 1:1) was less active in propane oxidation (TOF = 0.016 (s−1)) than the Ru system (TOF = 0.029 (s−1)). The lower activity results from partial blocking the active centers on the ruthenium by covering them with an inactive MoOx layer. At the highest Mo content (Ru:Mo atomic ratio of 1:2) the blocking of the active Ru centres increases, much lower H2 chemisorption capacity and a significant increase of the metallic Ru (74%) and metallic Mo (25%) species, resistant to oxidation at low temperature, were observed. This leads to very low activity of the 5%Ru-9.5%Mo catalyst in the propane combustion. Importantly, our studies also revealed that the molybdenum modifies interaction of hydrogen and oxygen with ruthenium in the Ru-Mo catalysts. For hydrogen, the adsorption process becomes activated and Mo species weaken the adsorption strength.

Исследование влияния толщины слоя гранулированного пеностекла на горение жидкостей ряда алканов

Показана возможность прекращения горения жидких углеводородов ряда алканов за счет последовательного нанесения на поверхность жидкости легкого носителя (пеностекла) и гелеобразующего состава. Экспериментально определено влияние толщины слоя пеностекла на массовую скорость выгорания жидких гомологов ряда алканов: пентана, гептана, октана, декана и додекана. Установлено, что массовая скорость выгорания алканов уменьшается с ростом толщины слоя пеностекла. Отмечен эффект прекращения горения высококипящих алканов (декан, додекан) при достижении толщины слоя пеностекла 8 и 6 см; для октана необходим слой пеностекла 10 см. Низкокипящие алканы (пентан, гептан) не гаснут при толщине слоя пеностекла 12 см. Нанесение на пеностекло геля в указанных условиях ускоряет тушение и гарантирует невозможность повторного воспламенения.

Hydrogen shift isomerizations in the kinetics of the second oxidation mechanism of alkane combustion. Reactions of the hydroperoxypentylperoxy OOQOOH radical

Hydroperoxyalkylperoxy species are important intermediates that are generated during the autoignition of transport fuels. In combustion, the fate of hydroperoxyalkylperoxy is important for the performance of advanced combustion engines, especially for autoignition. A key fate of the hydroperoxyalkylperoxy is a 1,5 H-shift, for which kinetics data are experimentally unavailable. In the present work, we study 1-hydroperoxypentan-3-yl)dioxidanyl (CH3CH2CH(OO)CH2CH2OOH) as a model compound to clarify the kinetics of 1,5 H-shift of hydroperoxyalkylperoxy species, in particular α-H isomerization and alternative competitive pathways. With a combination of electronic structure calculations, we determine previously missing thermochemical data, and with multipath variational transition state theory (MP-VTST), a multidimensional tunneling (MT) approximation, multiple-structure anharmonicity, and torsional potential anharmonicity, we obtained much more accurate rate constants than the ones that can computed by conventional single-structure harmonic transition state theory (TST) and than the empirically estimated rate constants that are currently used in combustion modeling. The roles of various factors in determining the rates are elucidated. The pressure-dependent rate constants for these competitive reactions are computed using system-specific quantum RRK theory. The calculated temperature range is 298–1500 K, and the pressure range is 0.01–100 atm. The accurate thermodynamic and kinetics data determined in this work are indispensable in the detailed understanding and prediction of ignition properties of hydrocarbons and alternative fuels.

Determining the Parameters of the Working Gases Used in the Process of Hypersonic Metallization of Steel Coatings

Theoretical and practical investigations of the effect of combustible gas parameters on the thermodynamic characteristics of a two-phase jet have been carried out. The influence of the thermal parameters of combustion of alkanes on the quantity of air supplied to cool the metallizer combustion chamber has been studied. The influence of the combustible mixture composition on the properties of steel coatings formed has been estimated.

Simultaneous Measurements of CO and CO2 Employing Wavelength Modulation Spectroscopy Using a Signal Averaging Technique at 1.578 μm.

A resolved line pair was selected for simultaneous measurement of carbon monoxide (CO) and carbon dioxide (CO2) in the near-infrared (NIR) region. The spectral lines of CO and CO2 at 1.578 µm were measured by wavelength modulation spectroscopy (WMS)-2 f and the absorption was enhanced with a multipass absorption cell. The white noise was further reduced by averaging technology. The detection sensitivity (1σ) for the system is estimated at 2.63 × 10-7 cm-1 for direct absorption spectroscopy. The ultimate detection limits of CO2 and CO mixed with pure N2 at 75 Torr are 29 parts per million (ppm) and 47 ppm, respectively. It is demonstrated that the signal is highly linear with the concentration in the range of 100-800 ppm. Based on an Allan variation analysis, the minimum detectable limit of CO2 and CO is 7.5 and 14 ppm, respectively. The response time of the system is about 30 s and a relationship of temperature dependence was obtained. As an example, an in situ measurement of exhaust of alkane combustion emission is presented.

The influence of various oxygenated functional groups in carbonyl and ether compounds on compression ignition and exhaust gas emissions

This study relates to the development of future biofuels and it reports the effects of fuel molecular structure of various oxygenated compounds on compression auto ignition and exhaust emissions. The experimental study was conducted on a single cylinder compression ignition research engine. Ethers and various carbonyl compounds were investigated, including ketones, carboxylic acids and methyl esters. The results for these compounds were also compared to those for alcohol and alkane combustion obtained in a previous study. It was found that oxygen-bearing functional groups within various C8–C16 fuel molecules have a significant influence on the ignition delay and on engine in-cylinder temperatures. Carbonyl compounds had longer ignition delays compared to the corresponding alkanes, whereas ether compounds decreased the ignition delay. It is suggested that these observations relate to the changes in the relative ease of hydrogen abstraction and the ability of a fuel peroxy radical to undergo isomerization during the low-temperature combustion chemistry preceding ignition. In addition, it was observed that, both moving a carbonyl group closer to the centre of the carbon chain of a molecule and adding a double bond to a carboxylic acid increased the ignition delay. Oxygen in the fuel molecule, excluding carboxylic acids, was observed to increase the NOx emissions and decrease the mass of particulates in the exhaust gas.

Promotion of the high-temperature autoignition of hydrogen-air and methane-air mixtures by normal alkanes

Numerical simulations are performed to examine the effect of small additives of heavy hydrocarbons on the high-temperature autoignition of homogeneous hydrogen-air and methane-air mixtures. The kinetic calculations are carried out using a previously developed detailed mechanism of the oxidation and combustion of normal alkanes. It is shown that the behavior of hydrogen-hydrocarbon-air ternary mixtures is ambiguous. Large hydrocarbon additives of n-heptane and n-hexadecane to a hydrogen-air mixture promote its autoignition at low temperatures and inhibits it at high temperatures, whereas in a definite high-temperature range, small additives of hydrocarbons can promote rather than inhibit the autoignition. The autoignition of methane-air mixtures is promoted by additives of heavy hydrocarbons in all cases.

Stoichiometric Experiments with Alkane Combustion: A Classroom Demonstration

A simple, effective demonstration of the concept of limiting and excess reagent is presented. Mixtures of either air/methane (from a gas line) or air/butane (from a disposable cigarette lighter) contained in a plastic 2 L soda bottles are ignited. The mixtures combust readily when air/fuel ratios are stoichiometric, but not at a 2-fold excess of any of the reactants. Safety issues and typical errors are also discussed.

The role of the methyl ester moiety in biodiesel combustion: A kinetic modeling comparison of methyl butanoate and n-butane

Growth of the biodiesel industry has motivated increased study of the combustion characteristics of its constituent molecules and building combustion modeling capability. Understanding how these characteristics differ between bio-derived and conventional diesel fuels can help in evaluating biodiesel performance. A kinetic modeling comparison of methyl butanoate and n-butane, its corresponding alkane, contrasted the combustion of methyl esters and normal alkanes, towards understanding the effect of the methyl ester moiety. Utilizing a combined n-heptane and methyl butanoate kinetic mechanism in shock tube simulations, the results predicted no region of negative temperature coefficient (NTC) behavior for methyl butanoate, compared to a well defined NTC region for n-butane. We observed that oxidation pathways associated with the methyl ester moiety inhibited NTC behavior, through increased production of hydroperoxy radicals (HO2) instead of hydroxyl radicals (OH). In addition, we compared the evolution of carbon monoxide, carbon dioxide, ethylene and acetylene. The early formation of CO and CO2, directly from methyl butanoate, revealed unique reaction pathways that also influenced a reduction in soot precursor formation. Overall, these results will help to understand how combustion processes change with the inclusion of oxygenated fuels, which will inform the study and design of combustion technologies.