Laminar Flame Velocity Research Articles

Improved Kinetic Mechanism for Diethyl Ether Oxidation with a Reduced Model

An improved diethyl ether (DEE) reaction mechanism consisting of 174 species and 973 reactions has been proposed. The present model is derived from an original model of Yasunaga et al. [Yasunaga, K.; Gillespie, F.; Simmie, J. M.; Curran, H. J.; Kuraguchi, Y.; Hoshikawa, H.; Yamane, M.; Hidaka, Y. A multiple shock tube and chemical kinetic modeling study of diethyl ether pyrolysis and oxidation. J. Phys. Chem. A 2010, 114 (34), 9098−9109, DOI: 10.1021/jp104070a]. On the basis of shock tube results in the temperature range of 900–1900 K, pressure range of 1–40 bar, and equivalence ratios of 0.5–2 as well as rapid compression machine (RCM) measurements of a stoichiometric DEE/O2/inert gas mixture at temperatures of 500–900 K and pressures of 3–4 bar, the ignition delay times (IDTs) were validated. Two-stage ignition at temperatures below 650 K and negative temperature coefficient (NTC) behavior at temperatures between 621 and 746 K are observed. In addition, the freely propagating flame velocities of a stoichiometric DEE/air mixture were validated at various temperatures as well. Using directed relation graph (DRG)-based methods for the improved mechanism reduction, a reduced mechanism composed of 80 species and 329 reactions has been achieved. Calculations for IDTs, laminar flame velocities, and temperature and species profiles using the reduced mechanism show very close agreement with those obtained using the improved mechanism. Meanwhile, sensitivity analyses of the burning velocity and IDT for the improved and reduced mechanisms were performed. Competing reactions related to DEE + OH and consumption of C2H5OC2H4s and HO2 were identified as being important for IDTs at various temperatures.

Influence of carbon black nanoparticles on the front flame velocity of methane/air explosions

This work aims to study the influence of low concentrations of carbon black nanoparticles in gas mixtures on the front flame velocity. Due to their low settling velocity, nanoparticles offer the opportunity to study the hybrid mixture explosion at low turbulence levels of dispersion. They can also be used as particles to model the presence of soot. The flame velocity of carbon black nanoparticles/methane/air mixtures was measured in a vertical 1 m long tube with a square crosssection connected to a gas mixing system. Dust clouds are generated by a pulse of methane/air mixture at 5 barg from the bottom of the tube, where the mixture is also ignited. A high-speed video camera is used to record the flame propagation. An estimation of the laminar burning velocity is obtained using the method proposed by Andrews and Bradley. Although this method may not be precise for laminar flame velocity estimations, it offers a first approximation for hybrid systems explosions. The influence of the initial turbulence was also studied by varying the ignition delay. The influence of low concentrations of carbon black nanoparticles on the front flame velocity has been appreciated by comparing the results obtained for gaseous mixtures explosions at different turbulence levels. The burning velocity of gaseous mixture seems to increase when the initial turbulence of the system is augmented. However, when the initial turbulence is significant, the front flame velocity seems to decrease, suggesting that the flame kernel can be strongly destabilized by turbulent vortices. Moreover, it appears that the flame burning velocity can slightly decrease when carbon black nanoparticles concentration is increased. The unstretched burning velocity is decreased by 43% when 20 mg of carbon black nanoparticles are added to the system. This trend could be explained by the enhancement of the heat radiation transfer of the system. The results are then compared to the explosions trends in a 20 L spherical vessel.

Reduced Chemical Kinetic Mechanism for the Prediction of Ignition Delay Time and Laminar Flame Velocity of Natural Gas Combustion

Reduced Chemical Kinetic Mechanism for the Prediction of Ignition Delay Time and Laminar Flame Velocity of Natural Gas Combustion

Di-tertiary-butyl Peroxide Decomposition and Combustion with Air: Reaction Mechanism, Ignition, Flame Structures, and Laminar Flame Velocities

This study investigates the ignition/combustion of di-tertiary-butyl peroxide (DTBP) over a wide range of fuel/air ratios using numerical flame calculations to gain insight into species profiles and ignition/combustion characteristics of DTBP/air mixtures. The results are flame zone and reaction zone structures as well as the corresponding laminar flame speeds and propagation speeds of reaction zones. Several detailed reaction mechanisms are evaluated in the flame simulations, and sensitivity of the computed results to important reaction steps was evaluated. The ignition of DTBP in the absence of oxygen belongs in the category of thermal runaway because there is no chain branching associated with the early stages of the reaction; i.e., decomposition steps lead to acetone and ethane. In the presence of oxygen, the development of a flame is more complex and exhibits a two-stage ignition, where the first stage, at lower temperatures, involves the thermal decomposition of DTBP to acetone, which further oxidizes to the final combustion products. This second high-temperature ignition process involves chain-branching reactions for the combustion of acetone and ethane and the usual chain-branching reactions of the H2/O2 system. The calculations reproduce this two-stage ignition behavior for fuel-rich flames, and the calculated flame structures reflect the interaction of decomposition of DTBP to acetone and ethane and the subsequent combustion. DTBP has a relatively weak RO–OR bond and readily undergoes dissociation at higher temperatures to two RO• radicals, and it is widely used as a radical source, reaction initiator. Five reaction mechanisms (M1–M5) were employed in this study for analysis of the reaction system, which differ mainly in the reaction rates for the initial DTBE decomposition reaction. When using relative high reaction rates for the initial decomposition reactions (M1 and M2), the flame velocities of DTBP/air mixtures exhibit two maxima over the entire range of the mixture fraction. The first maximum is located at stoichiometric conditions, while the second prevails under fuel-rich conditions. Decelerating the primary decomposition reactions (M3–M5) in favor of the combustion reactions of the DTBP decomposition products shows the second maximum disappearing as result of the relative low propagation speed of the reaction zone. The first maximum is only slightly altered by varying the reaction rates, because the decomposition step of DTBP and the combustion of the primary decomposition products merge at stoichiometric conditions and temperatures are high enough to result in high decomposition rates.

Analysis of the mechanisms of ignition and combustion of i-C8H18–H2 and n-C10H22–H2 fuel blends in air

The processes of ignition and combustion of i-C8H18–H2 and n-C10H22–H2 fuel blends in air are analyzed numerically. It is demonstrated that addition of hydrogen both to normal alkane (n-C10H22) and to alkane with a branched structure (i-C8H18) leads to an increase in the ignition delay time τind if the initial temperature of the mixture T0 is lower than a certain value Tl and, vice versa, to a decrease in τind at T0 > Tl. The greater the fraction of hydrogen in the mixture, the greater the change in τind. At sufficiently high temperatures (T0 > Th), addition of a small amount of alkane (≈2–10%) to hydrogen reduces the ignition delay time. The value of Tl depends on the pressure of the fuel–air mixture and, to a smaller extent, on the n-alkane type. The value of Th also depends on the fraction of alkane in the fuel blend. If the initial pressure is sufficiently high (10 atm and more), addition of a small amount of i-C8H18 or n-C10H22 to the hydrogen–air mixture reduces the value of τind for all values of T0. These features are caused by intense interaction of alkane and hydrogen oxidation kinetics. It is demonstrated that fuel blends consisting of hydrogen and n-C10H22 (i-C8H18) have a higher velocity of the laminar flame and wider limits of stable combustion than the hydrocarbons themselves. Nevertheless, a noticeable increase in the laminar flame velocity is observed only for the molar fraction of hydrogen in the fuel blend greater than 50%. In this case, it becomes possible to ensure stable combustion with a smaller fraction of NO in combustion products.

Feasibility of a methane reduced chemical kinetics mechanism in laminar flame velocity of hydrogen enriched methane flames simulations

The main purpose of this work is to test the validation of use of a four step reaction mechanism to simulate the laminar speed of hydrogen enriched methane flame. The laminar velocities of hydrogenmethane-air mixtures are very important in designing and predicting the progress of combustion and performance of combustion systems where hydrogen is used as fuel. In this work, laminar flame velocities of different composition of hydrogen-methane-air mixtures (from 0% to 40% hydrogen) have been calculated for variable equivalence ratios (from 0.5 to 1.5) using the flame propagation module (FSC) of the chemical kinetics software Chemkin 4.02. Our results were tested against an extended database of laminar flame speed measurements from the literature and good agreements were obtained especially for fuel lean and stoichiometric mixtures for the whole range of hydrogen blends. However, in the case of fuel rich mixtures, a slight overprediction (about 10%) is observed. Note that this overprediction decreases significantly with increasing hydrogen content. This research demonstrates that reduced chemical kinetics mechanisms can well reproduce the laminar burning velocity of methane-hydrogen-air mixtures at lean and stoichiometric mixture flame for hydrogen content in the fuel up to 40%. The use of such reduced mechanisms in complex combustion device can reduce the available computational resources and cost because the number of species is reduced.

Numerical Study of Laminar Flame Velocity of Hydrogen-Enriched Methane Flames Using Several Detailed Reaction Mechanisms

The focus of this research work is to investigate the effect of adding hydrogen on the laminar speed of hydrogen-enriched methane flame. The laminar velocities of methane–hydrogen–air mixtures are very important in designing and predicting the progress of combustion and performance of \(\hbox {H}_{2}\)-fueled combustion devices. In this study, laminar flame velocities of various compositions of \(\hbox {CH}_{4}{-}\hbox {H}_{2}\)–air mixtures (from 0 to 100 % hydrogen) have been calculated for different equivalence ratios (ranging from 0.6 to 1.4) and using several detailed reaction mechanisms. Simulations were carried out using the flame speed calculation (FSC) model of the chemical kinetics code Chemkin 4.02. The results of this study were compared with many measurements data of laminar flame speed from the literature, and good agreements were obtained for the whole range of hydrogen blends and equivalence ratios, especially with the detailed reaction mechanism GRIMech 3.0. This research demonstrates that the laminar burning velocity of methane flame was enhanced by the addition of hydrogen.

Experimental study on stoichiometric laminar flame velocities and Markstein lengths of methane and PRF95 dual fuels

Natural gas is one of the most promising alternative fuels. The main constituent of natural gas is methane. The slow burning velocity of methane poses significant challenges for its utilization in future energy efficient combustion applications. Methane-gasoline dual fuelling has the potential to improve methane’s combustion. The fundamental combustion characteristics of a methane-gasoline Dual Fuel (DF) blend needs further investigation. In the current experimental study, the relationship between laminar flame velocity and Markstein length, with the ratio of gas to liquid in a DF blend has been investigated using spherical flames in a constant volume combustion vessel. A binary blend of primary reference fuels (PRF95) was used as the liquid fuel. Methane was added to PRF95 in three different energy ratios 25%, 50% and 75%. Values of the stoichiometric laminar flame velocities and Markstein lengths are measured at pressures of 2.5, 5, 10Bar and a temperature of 373K. It has been found that with a 25% increase in the DF ratio, the Markstein length is reduced by 15%, 21%, 32% at a pressure of 2.5, 5 and 10Bar respectively whereas at the same pressures the laminar flame velocity is reduced by 2%, 3% and 5%. The flame evolution at the early stages of combustion is found to be faster with an increase in the DF ratio, and gradually as the flame develops it becomes slower.

Comparison of the performance of several recent syngas combustion mechanisms

A large set of experimental data was accumulated for syngas combustion: ignition studies in shock tubes (732 data points in 62 datasets) and in rapid compression machines (492/47), flame velocity determinations (2116/217) and species concentration measurements from flow reactors (1104/58), shock tubes (436/21) and jet-stirred reactors (90/3). In total, 4970 data points in 408 datasets from 52 publications were collected covering wide ranges of temperature T, pressure p, equivalence ratio φ, CO/H2 ratio and diluent concentration Xdil. 16 recent syngas combustion mechanisms were tested against these experimental data, and the dependence of their predictions on the types of experiment and the experimental conditions was investigated. Several clear trends were found. Ignition delay times measured in rapid compression machines (RCM) and in shock tubes (ST) at temperatures below 1000K could not be well-predicted. Particularly for shock tubes, facility effects at temperatures below 1000K could not be excluded. The accuracy of the reproduction of ignition delay times did not change significantly with pressure. The agreement of measured and simulated laminar flame velocities is better at low initial (i.e. cold side) temperatures, at fuel-lean conditions, for CO-rich and highly diluted mixtures. The reproduction of the experimental flame velocities is better when these were measured using the heat flux method or the counterflow twin-flame technique, compared to the flame cone method and the outwardly propagating spherical flame approach. With respect to all data used in this comparison, five mechanisms were identified that reproduce the experimental data similarly well. These are the NUIG-NGM-2010, Kéromnès-2013, Davis-2005, Li-2007 and USC-II-2007 mechanisms, in decreasing order of their overall performance. The influence of poorly reproduced experiments and weighting on the performance of the mechanisms was investigated. Furthermore, an analysis of local sensitivity coefficients was carried out to determine the influence of selected reactions at the given experimental conditions and to identify those reactions that require more attention in future development of syngas combustion models.

Measurements of Laminar Burning Velocities above Atmospheric Pressure Using the Heat Flux Method—Application to the Case of n-Pentane

A new adiabatic burner allowing the measurement of burning velocities at high pressure with the heat flux method has been developed. Experimental measurements of laminar burning velocities of methane and n-pentane were performed for pressures up to 6 atm at 298 K and at atmospheric pressure for temperatures from 298 to 398 K. Equivalence ratios varied from 0.6 to 1.9. The results for methane flames are in good agreement with the only results of literature obtained above atmospheric pressure using the heat flux method; those for n-pentane are to our knowledge the first application of this method to a flame of a liquid fuel above atmospheric pressure. Based on these measurements, empirical correlations of the variation of the measured laminar flame velocities with pressure and temperature have been proposed for methane and n-pentane. In the case of methane, these correlations lead to a satisfactory prediction of literature measurements made using constant volume bombs.

Experimental and kinetic modeling study of trans-2-butene oxidation in a jet-stirred reactor and a combustion bomb

Butenes are intermediates ubiquitously formed by decomposition and oxidation of larger hydrocarbons (e.g. alkanes) or alcohols present in conventional or reformulated fuels. This study provides new complementary data for the oxidation of trans-2-butene. The oxidation of trans-2-butene was studied for measuring stable species concentration profiles during the oxidation of the fuel at atmospheric pressure, over a range of equivalence ratios (0.5⩽φ⩽2), and temperatures (900–1450K). A combustion bomb apparatus was used to determine laminar flame velocities of trans-2-butene in air at 1atm, 300K, and for equivalence ratios of 0.8–1.4. The oxidation of trans-2-butene was simulated under these experimental conditions using an extended detail chemical kinetic reaction mechanism (201 species involved in 1788 reactions). This mechanism is based on a previously proposed scheme for the oxidation of hydrocarbons. Good agreement with experimental data presented in this article was obtained which significantly improves kinetic modeling ability. The structure of a trans-2-butene premixed low pressure flat flame recently published was also successfully modeled. Sensitivity and reaction pathways analyses were performed to get insights into the processes involved in the oxidation of trans-2-butene.

A flow pattern that sustains an edge flame in a straining mixing layer with finite thermal expansion

The role of thermal expansion in diffusion edge flames is investigated numerically in the strained mixing layer configuration. We are able to access both the positive as well as the negative edge flame speed regime when density variation, and therefore full hydrodynamic coupling, is present. The computational approach employs a homotopy method to gradually map the solutions from the computationally simpler constant-density flow to the more challenging variable-density case. Particular attention is paid to the role of boundary conditions and how they, in turn, can induce an undesirable streamwise pressure gradient in the trailing diffusion flame that affects the edge flame speed. A new approach is designed to eliminate this adverse pressure gradient. Previous studies observe that the ratio of the edge flame speed to the premixed stoichiometric laminar flame velocity scales approximately as the square root of the ratio of the cold stream density to the stoichiometric density (which is lower). At least for the small set of parameters investigated here, it is found that the speedup of the normalized edge flame velocity might be superlinear on the density ratio, a fact we attribute to the lack of pressure gradient behind the edge flame. This result is new and complements previous results, for different boundary conditions, which strongly suggest that the edge flame speed is a strong function of the particular hydrodynamic boundary conditions employed in the simulations.

Comparison of the performance of several recent hydrogen combustion mechanisms

A large set of experimental data was accumulated for hydrogen combustion: ignition measurements in shock tubes (770 data points in 53 datasets) and rapid compression machines (229/20), concentration–time profiles in flow reactors (389/17), outlet concentrations in jet-stirred reactors (152/9) and flame velocity measurements (631/73) covering wide ranges of temperature, pressure and equivalence ratio. The performance of 19 recently published hydrogen combustion mechanisms was tested against these experimental data, and the dependence of accuracy on the types of experiment and the experimental conditions was investigated. The best mechanism for the reproduction of ignition delay times and flame velocities is Kéromnès-2013, while jet-stirred reactor (JSR) experiments and flow reactor profiles are reproduced best by GRI3.0-1999 and Starik-2009, respectively. According to the reproduction of all experimental data, the Kéromnès-2013 mechanism is currently the best, but the mechanisms NUIG-NGM-2010, ÓConaire-2004, Konnov-2008 and Li-2007 have similarly good overall performances. Several clear trends were found when the performance of the best mechanisms was investigated in various categories of experimental data. Low-temperature ignition delay times measured in shock tubes (below 1000K) and in RCMs (below 960K) could not be well-predicted. The accuracy of the reproduction of an ignition delay time did not change significantly with pressure and equivalence ratio. Measured H2 and O2 concentrations in JSRs could be better reproduced than the corresponding H2O profiles. Large differences were found between the mechanisms in their capability to predict flow reactor data. The reproduction of the measured laminar flame velocities improved with increasing pressure and total diluent concentration, and with decreasing equivalence ratio. Reproduction of the flame velocities measured using the flame cone method, the outwardly propagating spherical flame method, the counterflow twin-flame technique, and the heat flux burner method improved in this order. Flame cone method data were especially poorly reproduced. The investigation of the correlation of the simulation results revealed similarities of mechanisms that were published by the same research groups. Also, simulation results calculated by the best-performing mechanisms are more strongly correlated with each other than those of the weakly performing ones, indicating a convergence of mechanism development. An analysis of sensitivity coefficients was carried out to identify reactions and ranges of conditions that require more attention in future development of hydrogen combustion models. The influence of poorly reproduced experiments on the overall performance was also investigated.

Wave regimes of dust combustion

Experimental studies were performed to investigate the dependence of the laminar flame velocity in dust clouds of Al, Mg, Zr, Fe, and B particles on the physicochemical parameters (fuel concentration and composition, particle size distribution) and hydrodynamic conditions of the combustion process (semi-open tubes, free clouds of particle-air mixtures). Heat conduction was found to make a predominant contribution to the overall heat transfer in the combustion wave. The main causes of instability of laminar flames (acoustic disturbances, interfacial exchange, forced and natural convections), transient phenomena, and vibrational and turbulent combustion of dust were studied experimentally.

Premixed Combustion of Coconut Oil on Perforated Burner

Coconut oil premixed combustion behavior has been studied experimentally on perforated burner with equivalence ratio (φ) varied from very lean until very rich. The results showed that burning of glycerol needs large number of air so that the laminar burning velocity (SL) is the highest at very lean mixture and the flame is in the form of individual Bunsen flame on each of the perforated plate hole. As φ is increased the SL decreases and the secondary Bunsen flame with open tip occurs from φ =0.54 at the downstream of perforated flame. The perforated flame disappears at φ = 0.66 while the secondary Bunsen flame still exist with SL increases following that of hexadecane flame trend and then extinct when the equivalence ratio reaches one or more. Surrounding ambient air intervention makes SL decreases, shifts lower flammability limit into richer mixture, and performs triple and cellular flames. The glycerol diffusion flame radiation burned fatty acids that perform cellular islands on perforated hole. Without glycerol, laminar flame velocity becomes higher and more stable as perforated flame at higher φ. At rich mixture the Bunsen flame becomes unstable and performs petal cellular around the cone flame front.

Effects of O2 enrichment and CO2 dilution on laminar methane flames

This study presents the effects of O2 enrichment and CO2 (carbon dioxide) dilution on laminar methane flames. For that purpose, the following procedure was followed: i) measurements of laminar methane flame velocities carried out in a stainless steel combustion chamber at atmospheric pressure and 300 K; ii) calculations and comparison with experiments of laminar flame velocities to validate the reaction mechanism; and iii) simulations in larger ranges of flames conditions near to gas turbine conditions: premixed methane–air flames, preheated inlet temperature (To = 600 K) and pressures ranging from 1 to 8 bar. Lean, stoichiometric and slightly rich conditions were studied as the equivalence ratio was varied from 0.7 to 1.1. Both influences of the oxygen enrichment and CO2 dilution are discussed.Finally, a feasibility study of the coupling of oxygen-enriched combustion in gas turbines and CO2 capture by membrane processes, which requires high CO2 concentration in the flue gas, was carried out. A large numerical database of combustion conditions was obtained, among which the optimal initial combustion conditions allowing a correct operation of the entire process could be chosen.

Modeling combustion of micron-sized iron dust particles during flame propagation in a vertical duct

In this study, an attempt has been made to investigate the fundamental aspects of premixed flame propagation in micro-iron dust particles. An analytical model of a one-dimensional dust flame is developed, with the particle combustion time modeled as a function of particle diameter. The flame structure is assumed to consist of two sections: preheat and combustion zone. By solving the energy equation in each zone and matching the temperature and heat flux at the interfacial boundaries, explicit algebraic equations for the laminar flame velocity and maximum flame temperature are obtained. The analysis allows for the investigation of the effects of particle size, and dust concentration on the combustion characteristics of iron dust clouds. This study explains that for micron-sized and larger iron particles the combustion time is proportional to d2. Besides, flame velocity can be correlated with the particle size according to a d−m relationship, with m=1. The calculated values of the combustion time and flame velocity show a reasonable compatibility with the experimental data.

Predicted Nitric Oxide Emission from an Ethanol/Gasoline HCCI Engine

The main aim of this study is to investigate theoretically the formation of nitric oxide (NO) in a homogeneous charge compression ignition (HCCI) engine fueled with blends of ethanol and synthetic gasoline (RON25, RON50, RON75). A detailed kinetic mechanism involving 1086 chemical species and 4754 elementary reactions taking place in a HCCI engine modeled as an adiabatic single-zone reactor was applied to simulate the emission of the investigated pollutant. A close agreement between experimental and calculated results of ignition delay, species concentrations in ideal reactors, and laminar flame velocities of pure ethanol, n-heptane and iso-octane confirmed the reliability of the kinetic model. An analogous comparison, but considering a set of data (NO formation, temperature, and pressure) obtained in a single-cylinder HCCI engine operated with different mixtures of primary reference fuels (n-heptane and iso-octane) over the equivalence ratio range from approximately 0.15 to 0.4, revealed the consistency of the adiabatic single-zone model. Despite the low to moderate content of NO typically observed in the exhausts from HCCI engines, a further decrease of this pollutant was still revealed at all the considered simulating conditions when the percentage of ethanol in the fuel (synthetic gasoline) was increased. However, the extent of NO reduction was more evident for blends involving up to approximately 20% of ethanol (<E20) and synthetic gasolines with low octane number (<RON50). From a practical point-of-view, this finding reveals that the injection of a small volume of ethanol to gasoline (<20%) could be an alternative procedure to reduce the rates of exhaust gas recirculation applied to control the HCCI operation, making it a promising strategy to have a conciliation between low NO and moderate UHC and CO emissions in gasoline HCCI.

Effect of Suspended Particles on the Laminar Burning Velocities and Markstein Lengths of CH4 Flames

The laminar burning velocities were measured for mixtures of CH4/O2/N2/carbon black particle with equivalence ratio values in the range of 0.8–1.2. The data were acquired at an initial pressure of 0.1 MPa and initial temperatures of 303, 353, and 403 K. High-speed schlieren visualization, used to monitor flame growth following ignition, provided a direct determination of the laminar flame velocity. The data were corrected for flame stretch, providing the unstretched laminar burning velocities and burned gas Markstein lengths. The values measured for CH4/O2/N2 flames were compared to those previously reported in the literature and computational prediction using the full mechanism. These comparisons revealed reasonable similarity in the data and demonstrated the reliability of the current experimental system and the accuracy of the full mechanism for CH4/O2/N2 flames. A decline in the Markstein lengths and burning velocities and an enhancement of the thermal diffusive instability upon the addition of carbon...

Detailed Kinetic Modeling Study of n-Pentanol Oxidation

To help overcome the world’s dependence upon fossil fuels, suitable biofuels are promising alternatives that can be used in the transportation sector. Recent research on internal combustion engines shows that short alcoholic fuels (e.g., ethanol or n-butanol) have reduced pollutant emissions and increased knock resistance compared to fossil fuels. Although higher molecular weight alcohols (e.g., n-pentanol and n-hexanol) exhibit higher reactivity that lowers their knock resistance, they are suitable for diesel engines or advanced engine concepts, such as homogeneous charge compression ignition (HCCI), where higher reactivity at lower temperatures is necessary for engine operation. The present study presents a detailed kinetic model for n-pentanol based on modeling rules previously presented for n-butanol. This approach was initially validated using quantum chemistry calculations to verify the most stable n-pentanol conformation and to obtain C–H and C–C bond dissociation energies. The proposed model has been validated against ignition delay time data, speciation data from a jet-stirred reactor, and laminar flame velocity measurements. Overall, the model shows good agreement with the experiments and permits a detailed discussion of the differences between alcohols and alkanes.