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Chemical-kinetic prediction of critical parameters in gaseous detonations

Description: A theoretical model including a detailed chemical kinetic reaction mechanism for hydrogen and hydrocarbon oxidation is used to examine the effects of variations in initial pressure and temperature on the detonation properties of gaseous fuel-oxidizer mixtures. Fuels considered include hydrogen, methane, ethane, ethylene, and acetylene. Induction lengths are computed for initial pressures between 0.1 and 10.0 atmospheres and initial temperatures between 200K and 500K. These induction lengths are then compared with available experimental data for critical energy and critical tube diameter for initiation of spherical detonation, as well as detonation limits in linear tubes. Combined with earlier studies concerning variations in fuel-oxidizer equivalence ratio and degree of dilution with N/sub 2/, the model provides a unified treatment of fuel oxidation kinetics in detonations. 4 figures, 1 table.
Date: January 12, 1982
Creator: Westbrook, C.K. & Urtiew, P.A.
Partner: UNT Libraries Government Documents Department

Chemical kinetics modeling of the influence of molecular structure on shock tube ignition delay

Description: The current capabilities of kinetic modeling of hydrocarbon oxidation in shock waves are discussed. The influence of molecular size and structure on ignition delay times are stressed. The n-paraffin fuels from CH/sub 4/ to n-C/sub 5/H/sub 12/ are examined under shock tube conditions, as well as the branched chain fuel isobutane, and the computed results are compared with available experimental data. The modeling results show that it is important in the reaction mechanism to distinguish between abstraction of primary, secondary and tertiary H atom sites from the fuel molecule. This is due to the fact that both the rates and the product distributions of the subsequent alkyl radical decomposition reactions depend on which H atoms were abstracted. Applications of the reaction mechanisms to shock tube problems and to other practical problems such as engine knock are discussed.
Date: July 1, 1985
Creator: Westbrook, C.K. & Pitz, W.J.
Partner: UNT Libraries Government Documents Department

Chemical Kinetic Modeling of Hydrogen Combustion Limits

Description: A detailed chemical kinetic model is used to explore the flammability and detonability of hydrogen mixtures. In the case of flammability, a detailed chemical kinetic mechanism for hydrogen is coupled to the CHEMKIN Premix code to compute premixed, laminar flame speeds. The detailed chemical kinetic model reproduces flame speeds in the literature over a range of equivalence ratios, pressures and reactant temperatures. A series of calculation were performed to assess the key parameters determining the flammability of hydrogen mixtures. Increased reactant temperature was found to greatly increase the flame speed and the flammability of the mixture. The effect of added diluents was assessed. Addition of water and carbon dioxide were found to reduce the flame speed and thus the flammability of a hydrogen mixture approximately equally well and much more than the addition of nitrogen. The detailed chemical kinetic model was used to explore the detonability of hydrogen mixtures. A Zeldovich-von Neumann-Doring (ZND) detonation model coupled with detailed chemical kinetics was used to model the detonation. The effectiveness on different diluents was assessed in reducing the detonability of a hydrogen mixture. Carbon dioxide was found to be most effective in reducing the detonability followed by water and nitrogen. The chemical action of chemical inhibitors on reducing the flammability of hydrogen mixtures is discussed. Bromine and organophosphorus inhibitors act through catalytic cycles that recombine H and OH radicals in the flame. The reduction in H and OH radicals reduces chain branching in the flame through the H + O{sub 2} = OH + O chain branching reaction. The reduction in chain branching and radical production reduces the flame speed and thus the flammability of the hydrogen mixture.
Date: April 2, 2008
Creator: Pitz, W J & Westbrook, C K
Partner: UNT Libraries Government Documents Department

A chemical kinetic modeling study of chlorinated hydrocarbon combustion

Description: The combustion of chloroethane is modeled as a stirred reactor so that we can study critical emission characteristics of the reactor as a function of residence time. We examine important operating conditions such as pressure, temperature, and equivalence ratio and their influence on destructive efficiency of chloroethane. The model uses a detailed chemical kinetic mechanism that we have developed previously for C{sub 3} hydrocarbons. We have added to this mechanism the chemical kinetic mechanism for C{sub 2} chlorinated hydrocarbons developed by Senkan and coworkers. In the modeling calculations, sensitivity coefficients are determined to find which reaction-rate constants have the largest effect on destructive efficiency. 24 refs., 6 figs., 1 tab.
Date: September 5, 1990
Creator: Pitz, W.J. & Westbrook, C.K.
Partner: UNT Libraries Government Documents Department

Chemical kinetic modeling of chlorinated hydrocarbons under stirred-reactor conditions

Description: The combustin of chloroethane is modeled as a stirred reactor so that we can study critical emission characteristics of the reactor as a function of residence time. We examine important operating conditions such as pressure, temperature, and equivalence ratio and their influence on destructive efficiency of chloroethane and production of other chlorinated products. The model uses a detailed chemical kinetic mechanism that we have developed previously for C{sub 3} hydrocarbons. We have added to this mechanism the chemical kinetic mechanism for C{sub 2} chlorinated hydrocarbons developed by Senkan and coworkers. Some reactions have been added to Senkan's mechanism and some of the reaction-rate expressions have been updated to reflect recent developments in the literature. In the modeling calculations, sensitivity coefficients are determined to find which reaction-rate constants have the largest effect on destructive efficiency. 25 refs., 6 figs., 1 tab.
Date: October 4, 1990
Creator: Pitz, W.J. & Westbrook, C.K.
Partner: UNT Libraries Government Documents Department

Experimental and theoretical study of flame inhibition by bromine-containing compounds

Description: The present paper represents the first effort to date in which a combined experimental and theoretical approach has been used to study the effects of several inhibitors on hydrocarbon-air flames. This work is part of an attempt to build a consistent picture of chemical kinetic flame inhibition, beginning with a simple halogen molecule such as HBr and progressing sequentially towards more complex and more practical inhibitors such as CF/sub 3/Br. Inhibition efficiency can be defined as the rate of flame speed reduction, the amount of flame speed change per unit inhibitor added. Both the numerical model and the flame tube measurements found that the inhibition efficiency gradually decreases as the amount of inhibitor is increased. The present experimental and modeling results are shown, together with earlier data for CF/sub 3/Br-CH/sub 4/-air and CF/sub 3/Br-C/sub 3/H/sub 8/-air as well as HBr-CH/sub 4/-air, CH/sub 3/Br-CH/sub 4/-air and CF/sub 3/Br-CH/sub 4/-air. In the numerical study it was found that a stoichiometric methane-air mixture with up to 8% methyl bromide could support a flame, propagating at a speed of about 5 cm/sec, even though the addition of the first 1% of CH/sub 3/Br had reduced the flame speed from 38 cm/sec to about 26 cm/sec. Extensions of the model to include CF/sub 3/Br are currently under development. The available experimental data suggest that CF/sub 3/Br is somewhat more efficient as an inhibitor than HBr or CH/sub 3/Br.
Date: January 20, 1981
Creator: Westbrook, C.K.; Beason, D.G. & Alvares, N.J.
Partner: UNT Libraries Government Documents Department

Detailed Chemical Kinetic Modeling of Cyclohexane Oxidation

Description: A detailed chemical kinetic mechanism has been developed and used to study the oxidation of cyclohexane at both low and high temperatures. Reaction rate constant rules are developed for the low temperature combustion of cyclohexane. These rules can be used for in chemical kinetic mechanisms for other cycloalkanes. Since cyclohexane produces only one type of cyclohexyl radical, much of the low temperature chemistry of cyclohexane is described in terms of one potential energy diagram showing the reaction of cyclohexyl radical + O{sub 2} through five, six and seven membered ring transition states. The direct elimination of cyclohexene and HO{sub 2} from RO{sub 2} is included in the treatment using a modified rate constant of Cavallotti et al. Published and unpublished data from the Lille rapid compression machine, as well as jet-stirred reactor data are used to validate the mechanism. The effect of heat loss is included in the simulations, an improvement on previous studies on cyclohexane. Calculations indicated that the production of 1,2-epoxycyclohexane observed in the experiments can not be simulated based on the current understanding of low temperature chemistry. Possible 'alternative' H-atom isomerizations leading to different products from the parent O{sub 2}QOOH radical were included in the low temperature chemical kinetic mechanism and were found to play a significant role.
Date: November 10, 2006
Creator: Silke, E J; Pitz, W J; Westbrook, C K & Ribaucour, M
Partner: UNT Libraries Government Documents Department

Detailed chemical kinetic oxidation mechanism for a biodiesel surrogate

Description: A detailed chemical kinetic mechanism has been developed and used to study the oxidation of methyl decanoate, a surrogate for biodiesel fuels. This model has been built by following the rules established by Curran et al. for the oxidation of n-heptane and it includes all the reactions known to be pertinent to both low and high temperatures. Computed results have been compared with methyl decanoate experiments in an engine and oxidation of rapeseed oil methyl esters in a jet stirred reactor. An important feature of this mechanism is its ability to reproduce the early formation of carbon dioxide that is unique to biofuels and due to the presence of the ester group in the reactant. The model also predicts ignition delay times and OH profiles very close to observed values in shock tube experiments fueled by n-decane. These model capabilities indicate that large n-alkanes can be good surrogates for large methyl esters and biodiesel fuels to predict overall reactivity, but some kinetic details, including early CO{sub 2} production from biodiesel fuels, can be predicted only by a detailed kinetic mechanism for a true methyl ester fuel. The present methyl decanoate mechanism provides a realistic kinetic tool for simulation of biodiesel fuels.
Date: September 20, 2007
Creator: Herbinet, O; Pitz, W J & Westbrook, C K
Partner: UNT Libraries Government Documents Department

Detailed chemical kinetic oxidation mechanism for a biodiesel surrogate

Description: A detailed chemical kinetic mechanism has been developed and used to study the oxidation of methyl decanoate, a surrogate for biodiesel fuels. This model has been built by following the rules established by Curran et al. for the oxidation of n-heptane and it includes all the reactions known to be pertinent to both low and high temperatures. Computed results have been compared with methyl decanoate experiments in an engine and oxidation of rapeseed oil methyl esters in a jet stirred reactor. An important feature of this mechanism is its ability to reproduce the early formation of carbon dioxide that is unique to biofuels and due to the presence of the ester group in the reactant. The model also predicts ignition delay times and OH profiles very close to observed values in shock tube experiments fueled by n-decane. These model capabilities indicate that large n-alkanes can be good surrogates for large methyl esters and biodiesel fuels to predict overall reactivity, but some kinetic details, including early CO2 production from biodiesel fuels, can be predicted only by a detailed kinetic mechanism for a true methyl ester fuel. The present methyl decanoate mechanism provides a realistic kinetic tool for simulation of biodiesel fuels.
Date: September 17, 2007
Creator: Herbinet, O; Pitz, W J & Westbrook, C K
Partner: UNT Libraries Government Documents Department

Chemical Kinetic Modeling of Combustion of Automotive Fuels

Description: The objectives of this report are to: (1) Develop detailed chemical kinetic reaction models for components of fuels, including olefins and cycloalkanes used in diesel, spark-ignition and HCCI engines; (2) Develop surrogate mixtures of hydrocarbon components to represent real fuels and lead to efficient reduced combustion models; and (3) Characterize the role of fuel composition on production of emissions from practical automotive engines.
Date: November 10, 2006
Creator: Pitz, W J; Westbrook, C K & Silke, E J
Partner: UNT Libraries Government Documents Department

A Chemical Kinetic Modeling Study of the Effects of Oxygenated Hydrocarbons on Soot Emissions from Diesel Engines

Description: A detailed chemical kinetic modeling approach is used to examine the phenomenon of suppression of sooting in diesel engines by addition of oxygenated hydrocarbon species to the fuel. This suppression, which has been observed experimentally for a few years, is explained kinetically as a reduction in concentrations of soot precursors present in the hot products of a fuel-rich diesel ignition zone when oxygenates are included. Oxygenates decrease the overall equivalence ratio of the igniting mixture, producing higher ignition temperatures and more radical species to consume more soot precursor species, leading to lower soot production. The kinetic model is also used to show how different oxygenates, ester structures in particular, can have different soot-suppression efficiencies due to differences in molecular structure of the oxygenated species.
Date: November 14, 2005
Creator: Westbrook, C K; Pitz, W J & Curran, H J
Partner: UNT Libraries Government Documents Department

Chemical Kinetic Models for HCCI and Diesel Combustion

Description: Predictive engine simulation models are needed to make rapid progress towards DOE's goals of increasing combustion engine efficiency and reducing pollutant emissions. These engine simulation models require chemical kinetic submodels to allow the prediction of the effect of fuel composition on engine performance and emissions. Chemical kinetic models for conventional and next-generation transportation fuels need to be developed so that engine simulation tools can predict fuel effects. The objectives are to: (1) Develop detailed chemical kinetic models for fuel components used in surrogate fuels for diesel and HCCI engines; (2) Develop surrogate fuel models to represent real fuels and model low temperature combustion strategies in HCCI and diesel engines that lead to low emissions and high efficiency; and (3) Characterize the role of fuel composition on low temperature combustion modes of advanced combustion engines.
Date: November 15, 2010
Creator: Pitz, W J; Westbrook, C K; Mehl, M & Sarathy, S M
Partner: UNT Libraries Government Documents Department

High Temperature Chemical Kinetic Combustion Modeling of Lightly Methylated Alkanes

Description: Conventional petroleum jet and diesel fuels, as well as alternative Fischer-Tropsch (FT) fuels and hydrotreated renewable jet (HRJ) fuels, contain high molecular weight lightly branched alkanes (i.e., methylalkanes) and straight chain alkanes (n-alkanes). Improving the combustion of these fuels in practical applications requires a fundamental understanding of large hydrocarbon combustion chemistry. This research project presents a detailed high temperature chemical kinetic mechanism for n-octane and three lightly branched isomers octane (i.e., 2-methylheptane, 3-methylheptane, and 2,5-dimethylhexane). The model is validated against experimental data from a variety of fundamental combustion devices. This new model is used to show how the location and number of methyl branches affects fuel reactivity including laminar flame speed and species formation.
Date: March 1, 2011
Creator: Sarathy, S M; Westbrook, C K; Pitz, W J & Mehl, M
Partner: UNT Libraries Government Documents Department

Kinetic Modeling of Gasoline Surrogate Components and Mixtures under Engine Conditions

Description: Real fuels are complex mixtures of thousands of hydrocarbon compounds including linear and branched paraffins, naphthenes, olefins and aromatics. It is generally agreed that their behavior can be effectively reproduced by simpler fuel surrogates containing a limited number of components. In this work, an improved version of the kinetic model by the authors is used to analyze the combustion behavior of several components relevant to gasoline surrogate formulation. Particular attention is devoted to linear and branched saturated hydrocarbons (PRF mixtures), olefins (1-hexene) and aromatics (toluene). Model predictions for pure components, binary mixtures and multicomponent gasoline surrogates are compared with recent experimental information collected in rapid compression machine, shock tube and jet stirred reactors covering a wide range of conditions pertinent to internal combustion engines (3-50 atm, 650-1200K, stoichiometric fuel/air mixtures). Simulation results are discussed focusing attention on the mixing effects of the fuel components.
Date: January 11, 2010
Creator: Mehl, M; Pitz, W J; Westbrook, C K & Curran, H J
Partner: UNT Libraries Government Documents Department

Detailed Chemical Kinetic Reaction Mechanism for Biodiesel Components Methyl Stearate and Methyl Oleate

Description: New chemical kinetic reaction mechanisms are developed for two of the five major components of biodiesel fuel, methyl stearate and methyl oleate. The mechanisms are produced using existing reaction classes and rules for reaction rates, with additional reaction classes to describe other reactions unique to methyl ester species. Mechanism capabilities were examined by computing fuel/air autoignition delay times and comparing the results with more conventional hydrocarbon fuels for which experimental results are available. Additional comparisons were carried out with measured results taken from jet-stirred reactor experiments for rapeseed methyl ester fuels. In both sets of computational tests, methyl oleate was found to be slightly less reactive than methyl stearate, and an explanation of this observation is made showing that the double bond in methyl oleate inhibits certain low temperature chain branching reaction pathways important in methyl stearate. The resulting detailed chemical kinetic reaction mechanism includes more approximately 3500 chemical species and more than 17,000 chemical reactions.
Date: January 22, 2010
Creator: Naik, C; Westbrook, C K; Herbinet, O; Pitz, W J & Mehl, M
Partner: UNT Libraries Government Documents Department

Detailed Chemical Kinetic Reaction Mechanisms for Primary Reference Fuels for Diesel Cetane Number and Spark-Ignition Octane Number

Description: For the first time, a detailed chemical kinetic reaction mechanism is developed for primary reference fuel mixtures of n-hexadecane and 2,2,4,4,6,8,8-heptamethyl nonane for diesel cetane ratings. The mechanisms are constructed using existing rules for reaction pathways and rate expressions developed previously for the primary reference fuels for gasoline octane ratings, n-heptane and iso-octane. These reaction mechanisms are validated by comparisons between computed and experimental results for shock tube ignition and for oxidation under jet-stirred reactor conditions. The combined kinetic reaction mechanism contains the submechanisms for the primary reference fuels for diesel cetane ratings and submechanisms for the primary reference fuels for gasoline octane ratings, all in one integrated large kinetic reaction mechanism. Representative applications of this mechanism to two test problems are presented, one describing fuel/air autoignition variations with changes in fuel cetane numbers, and the other describing fuel combustion in a jet-stirred reactor environment with the fuel varying from pure 2,2,4,4,6,8,8-heptamethyl nonane (Cetane number of 15) to pure n-hexadecane (Cetane number of 100). The final reaction mechanism for the primary reference fuels for diesel fuel and gasoline is available on the web.
Date: March 3, 2010
Creator: Westbrook, C K; Pitz, W J; Mehl, M & Curran, H J
Partner: UNT Libraries Government Documents Department

An intermediate temperature modeling study of the combustion of neopentane

Description: Low temperature hydrocarbon fuel oxidation proceeds via straight and branched chain reactions involving alkyl and alkyl peroxy radicals. These reactions play a critical role in the chemistry leading to knock or autoignition in spark ignition engines. As part of an on-going study in the understanding of low temperature oxidation of hydrocarbon fuels, the authors have investigated neopentane oxidation. A detailed chemical kinetic reaction mechanism is used to study the oxidation of neopentane in a closed reactor at 500 Torr pressure, and at a temperature of 753 K when small amounts of neopentane are added to slowly reacting mixtures of H{sub 2} + O{sub 2} + N{sub 2}. The major primary products formed in the experiments included isobutene, 3,3-dimethyloxetan, acetone, methane and formaldehyde. The major secondary products were, 2,2-dimethyloxiran, propene, isobuteraldehyde, methacrolein, and 2-methylprop-2-en-1-ol. It was found that the current model was able to explain both primary and secondary product formation with a high degree of accuracy. Furthermore, it was found that almost all secondary product formation could be explained through the oxidation of isobutene--a major primary product.
Date: October 1, 1995
Creator: Curran, H.J.; Pitz, W.J. & Westbrook, C.K.
Partner: UNT Libraries Government Documents Department

Numerical study of ethylene and acetylene laminar flame speeds

Description: Detailed chemical kinetic computations for ethylene-air and acetylene-air mixtures have been performed to simulate laminar flame speeds. Sensitivity analysis was applied to determine those reactions which strongly influence flame propagation. In ethylene-air mixtures, the C{sub 2}H{sub 3} + O{sub 2} = CH{sub 2}CHO + O reaction was one of the most sensitive reactions in the C{sub 2}H{sub 4}/C{sub 2}H{sub 3} submechanism and therefore this reaction was very important to ethylene flame propagation. This reaction was not considered in previously reported mechanisms used to model ethylene-air flame propagation. In acetylene-air mixtures, the C{sub 2}H{sub 2}+O {yields} Products, HCCO+H=CH{sub 2}(s)+CO, HCCO+O{sub 2}=CO{sub 2}+CO+H, H+C{sub 2}H{sub 2}(+M) = C{sub 2}H{sub 3}(+M) and CH{sub 2}(s)+C{sub 2}H{sub 2} = H{sub 2}CCCH+H were the most sensitive reactions in the C{sub 2}H{sub 2}/HCCO / CH{sub 2}(s) reaction set.
Date: March 1, 1995
Creator: Marinov, N.M.; Pitz, W.J. & Westbrook, C.K.
Partner: UNT Libraries Government Documents Department

Detailed and global chemical kinetics model for hydrogen

Description: Detailed and global chemical kinetic computations for hydrogen-air mixtures have been performed to describe flame propagation, flame structure and ignition phenomena. Simulations of laminar flame speeds, flame compositions and shock tube ignition delay times have been successfully performed. Sensitivity analysis was applied to determine the governing rate-controlling reactions for the experimental data sets examined. In the flame propagation and structure studies, the reactions, OH + H{sub 2} = H{sub 2}0 + H, 0 + H{sub 2} = OH + H and 0 + OH = 0{sub 2} + H were the most important in flames. The shock tube ignition delay time study indicated the H + 0{sub 2} + M = H0{sub 2} + M (M = N{sub 2}, H{sub 2}) and 0 + OH = 0{sub 2} + H reactions controlled ignition. A global rate expression for a one-step overall reaction was developed and validated against experimental hydrogen-air laminar flame speed data. The global reaction expression was determined to be 1.8 {times} 10{sup 13} exp({minus}17614K/T)[H{sub 2}]{sup 1.0}[O{sub 2}]{sup 0.5} for the single step reaction H{sub 2} + 1/2O{sub 2} = H{sub 2}O.
Date: March 1, 1995
Creator: Marinov, N.M.; Westbrook, C.K. & Pitz, W.J.
Partner: UNT Libraries Government Documents Department

Combustion of n-heptane in a shock tube and in a stirred reactor: A detailed kinetic modeling study

Description: A detailed chemical kinetic reaction mechanism is used to study the oxidation of n-heptane under several classes of conditions. Experimental results from ignition behind reflected shock waves and in a rapid compression machine were used to develop and validate the reaction mechanism at relatively high temperatures, while data from a continuously stirred tank reactor (cstr) were used to refine the low temperature portions of the reaction mechanism. In addition to the detailed kinetic modeling, a global or lumped kinetic mechanism was used to study the same experimental results. The lumped model was able to identify key reactions and reaction paths that were most sensitive in each experimental regime and provide important guidance for the detailed modeling effort. In each set of experiments, a region of negative temperature coefficient (NTC) was observed. Variation in pressure from 5 to 40 bars were found to change the temperature range over which the NTC region occurred. Both the lumped and detailed kinetic models reproduced the measured results in each type of experiments, including the features of the NTC region, and the specific elementary reactions and reaction paths responsible for this behavior were identified and rate expressions for these reactions were determined.
Date: April 13, 1995
Creator: Gaffuri, P.; Curran, H.J.; Pitz, W.J. & Westbrook, C.K.
Partner: UNT Libraries Government Documents Department

Chemical Kinetics of Hydrocarbon Ignition in Practical Combustion Systems

Description: Chemical kinetic factors of hydrocarbon oxidation are examined in a variety of ignition problems. Ignition is related to the presence of a dominant chain branching reaction mechanism that can drive a chemical system to completion in a very short period of time. Ignition in laboratory environments is studied for problems including shock tubes and rapid compression machines. Modeling of the laboratory systems are used to develop kinetic models that can be used to analyze ignition in practical systems. Two major chain branching regimes are identified, one consisting of high temperature ignition with a chain branching reaction mechanism based on the reaction between atomic hydrogen with molecular oxygen, and the second based on an intermediate temperature thermal decomposition of hydrogen peroxide. Kinetic models are then used to describe ignition in practical combustion environments, including detonations and pulse combustors for high temperature ignition, and engine knock and diesel ignition for intermediate temperature ignition. The final example of ignition in a practical environment is homogeneous charge, compression ignition (HCCI) which is shown to be a problem dominated by the kinetics intermediate temperature hydrocarbon ignition. Model results show why high hydrocarbon and CO emissions are inevitable in HCCI combustion. The conclusion of this study is that the kinetics of hydrocarbon ignition are actually quite simple, since only one or two elementary reactions are dominant. However, there are many combustion factors that can influence these two major reactions, and these are the features that vary from one practical system to another.
Date: July 7, 2000
Creator: Westbrook, C.K.
Partner: UNT Libraries Government Documents Department

A Detailed Chemical Kinetic Reaction Mechanism for n-Alkane Hydrocarbons from n-Octane to n-Hexadecane

Description: Detailed chemical kinetic reaction mechanisms have been developed to describe the pyrolysis and oxidation of the n-alkanes, including n-octane (n-C{sub 8}H{sub 18}), n-nonane (n-C{sub 9}H{sub 20}), n-decane (n-C{sub 10}H{sub 22}), n-undecane (n-C{sub 11}H{sub 24}), n-dodecane (n-C{sub 12}H{sub 26}), n-tridecane (n-C{sub 13}H{sub 28}), n-tetradecane (n-C{sub 14}H{sub 30}), n-pentadecane (n-C{sub 15}H{sub 32}), and n-hexadecane (n-C{sub 16}H{sub 34}). These mechanisms include both high temperature and low temperature reaction pathways. The mechanisms are based on previous mechanisms for n-heptane, using the same reaction class mechanism construction developed initially for n-heptane. Individual reaction class rules are as simple as possible in order to focus on the parallelism between all of the n-alkane fuels included in the mechanisms, and there is an intent to develop these mechanisms further in the future to incorporate greater levels of accuracy and predictive capability. Several of these areas for improvement are identified and explained in detail. These mechanisms are validated through comparisons between computed and experimental data from as many different sources as possible. In addition, numerical experiments are carried out to examine features of n-alkane combustion in which the detailed mechanisms can be used to compare processes in all of the n-alkane fuels. The mechanisms for all of these n-alkanes are presented as a single detailed mechanism, which can be edited to produce efficient mechanisms for any of the n-alkanes included, and the entire mechanism, with supporting thermochemical and transport data, together with an explanatory glossary explaining notations and structural details, will be available on our web page when the paper is accepted for publication.
Date: September 25, 2007
Creator: Westbrook, C K; Pitz, W J; Herbinet, O; Silke, E J & Curran, H J
Partner: UNT Libraries Government Documents Department