Investigating Trends in Simulated Ignition Timing Across a Wide Range of Conditions Including Fuel Reactivity

2012 ◽  
Author(s):  
Michael V. Johnson ◽  
S. Scott Goldsborough ◽  
Timothy A. Smith ◽  
Steven S. McConnell
Keyword(s):  
Ignition Delay ◽  
Equivalence Ratio ◽  
Computational Cost ◽  
Kinetic Mechanism ◽  
Chemical Kinetic ◽  
Ignition Timing ◽  
Ignition Delay Times ◽  
Wide Range ◽  
Initial Work ◽  
Ci Engines

Continued interest in kinetically-modulated combustion regimes, such as HCCI and PCCI, poses a significant challenge in controlling the ignition timing due to the lack of direct control of combustion phasing hardware available in traditional SI and CI engines. Chemical kinetic mechanisms, validated based on fundamental data from experiments like rapid compression machines and shock tubes, offer reasonably accurate predictions of ignition timing; however utilizing these requires high computational cost making them impractical for use in engine control schemes. Empirically-derived correlations offer faster control, but are generally not valid beyond the narrow range of conditions over which they were derived. This study discusses initial work in the development of an ignition correlation based on a detailed chemical kinetic mechanism for three component gasoline surrogate, composed of n-heptane, iso-octane and toluene, or toluene reference fuel (TRF). Simulations are conducted over a wide range of conditions including temperature, pressure, equivalence ratio and dilution for a range of tri-component blends in order to produce ignition delay time and investigate trends in ignition as pressure, equivalence ratio, temperature and fuel reactivity are varied. A modified, Arrhenius-based power law formulation will be used in a future study to fit the computed ignition delay times.

Theoretical Prediction of Laminar Burning Speed and Ignition Delay of Gas to Liquid Fuel

2016 ◽  
Author(s):  
Guangying Yu ◽  
Omid Askari ◽  
Fatemeh Hadi ◽  
Ziyu Wang ◽  
Hameed Metghalchi ◽  
...  
Keyword(s):  
Chemical Kinetics ◽  
Ignition Delay ◽  
Kinetic Mechanism ◽  
Chemical Kinetic ◽  
Ignition Delay Times ◽  
Wide Range ◽  
Delay Times ◽  
Chemical Kinetic Mechanism ◽  
Gas To Liquid ◽  
Laminar Burning Speed

Gas to Liquid (GTL), an alternative synthetic jet fuel derived from natural gas has gained significant attention recently due to its cleaner combustion characteristics when compared to conventional counterparts. The effect of chemical composition on key performance aspects such as ignition delay time, laminar burning speed, and emission characteristics have been experimentally studied. However, the development of chemical kinetics mechanism to predict those parameters for GTL fuel is still in its early stage. In this work, a detailed kinetics model (DKM) has been developed based on the chemical kinetics reported for GTL surrogate fuels. The DKM is applied to the chemical kinetic mechanism of 597 species and 3853 reactions. The DKM is employed in a constant internal energy and constant volume reactor to predict the ignition delay times for GTL and its three surrogates over a wide range of initial temperature, pressure and equivalence ratio. The ignition delay times predicted using DKM are validated with those reported in the literature. Furthermore, the CANTERA freely propagating 1D flame code is used in conjunction with the chemical kinetic mechanism to predict the laminar burning speeds for GTL fuel over a wide range of operating conditions.

Reaction Model Development of Selected Aromatics as Relevant Molecules of a Kerosene Surrogate – The Importance of M-Xylene Within the Combustion of 1,3,5-Trimethylbenzene

2021 ◽  
Author(s):  
Astrid Ramirez Hernandez ◽  
Trupti Kathrotia ◽  
Torsten Methling ◽  
Marina Braun-Unkhoff ◽  
Uwe Riedel
Keyword(s):  
Atmospheric Pressure ◽  
Burning Velocity ◽  
Model Development ◽  
Kinetic Mechanism ◽  
Chemical Kinetic ◽  
Reaction Model ◽  
Pollutant Emissions ◽  
Similar Species ◽  
Ignition Delay Times ◽  
Wide Range

Abstract The development of advanced reaction models to predict pollutant emissions in aero-engine combustors usually relies on surrogate formulations of a specific jet fuel for mimicking its chemical composition. 1,3,5-trimethylbenzene is one of the suitable components to represent aromatics species in those surrogates. However, a comprehensive reaction model for 1,3,5-trimethylbenzene combustion requires a mechanism to describe the m-xylene oxidation. In this work, the development of a chemical kinetic mechanism for describing the m-xylene combustion in a wide parameter range (i.e. temperature, pressure, and fuel equivalence ratios) is presented. The m-xylene reaction submodel was developed based on existing reaction mechanisms of similar species such as toluene and reaction pathways adapted from literature. The sub-model was integrated into an existing detailed mechanism that contains the kinetics of a wide range of n-paraffins, iso-paraffins, cyclo-paraffins, and aromatics. Simulation results for m-xylene were validated against experimental data available in literature. Results show that the presented m-xylene mechanism correctly predicts ignition delay times at different pressures and temperatures as well as laminar burning velocities at atmospheric pressure and various fuel equivalence ratios. At high pressure, some deviations of the calculated laminar burning velocity and the measured values are obtained at stoichiometric to rich equivalence ratios. Additionally, the model predicts reasonably well concentration profiles of major and intermediate species at different temperatures and atmospheric pressure.

scholarly journals Chemical Kinetic Mechanism Study on Premixed Combustion of Ammonia/Hydrogen Fuels for Gas Turbine Use

2017 ◽  
Vol 139 (8) ◽  
Author(s):  
Hua Xiao ◽  
Agustin Valera-Medina
Keyword(s):  
Experimental Data ◽  
Gas Turbine ◽  
Ignition Delay ◽  
Kinetic Mechanism ◽  
Chemical Kinetic ◽  
Sensitivity Analyses ◽  
Mechanism Study ◽  
Combustion Chemistry ◽  
Chemical Mechanisms ◽  
Ignition Delay Times

To explore the potential of ammonia-based fuel as an alternative fuel for future power generation, studies involving robust mathematical, chemical, thermofluidic analyses are required to progress toward industrial implementation. Thus, the aim of this study is to identify reaction mechanisms that accurately represent ammonia kinetics over a large range of conditions, particularly at industrial conditions. To comprehensively evaluate the performance of the chemical mechanisms, 12 mechanisms are tested in terms of flame speed, NOx emissions and ignition delay against the experimental data. Freely propagating flame calculations indicate that Mathieu mechanism yields the best agreement within experimental data range of different ammonia concentrations, equivalence ratios, and pressures. Ignition delay times calculations show that Mathieu mechanism and Tian mechanism yield the best agreement with data from shock tube experiments at pressures up to 30 atm. Sensitivity analyses were performed in order to identify reactions and ranges of conditions that require optimization in future mechanism development. The present study suggests that the Mathieu mechanism and Tian mechanism are the best suited for the further study on ammonia/hydrogen combustion chemistry under practical industrial conditions. The results obtained in this study also allow gas turbine designers and modelers to choose the most suitable mechanism for combustion studies.

scholarly journals Development of a Model for Auto-Ignition Delays and its Use for the Prediction of Premix Combustion Reliability

2016 ◽  
Author(s):  
Roda Bounaceur ◽  
Pierre-Alexandre Glaude ◽  
Baptiste Sirjean ◽  
René Fournet ◽  
Pierre Montagne ◽  
...  
Keyword(s):  
Ignition Delay ◽  
Equivalence Ratio ◽  
Fuel Mixture ◽  
Fuel Composition ◽  
Ignition Delay Times ◽  
Auto Ignition ◽  
Wide Range ◽  
Kinetic Mechanisms ◽  
Safety And Reliability ◽  
Low Nox Combustion

Except in diesel engine applications, auto-ignition is an unwanted event from a general safety and reliability standpoint. It is especially undesirable in the premixing process involved in most low NOx combustion technologies. Therefore, in addition to auto-ignition temperature, autoignition delay (AID) is a key data for the design of modern combustors including gas turbine ones. The authors have investigated the detailed kinetic mechanisms leading to autoignition and established practical AID correlations involving the fuel composition, its temperature, pressure and equivalence ratio. The correlations brought about during this program offer a good reconciliation between calculated and experimental AID through a wide range of fuel composition, initial temperature and pressure. Validations were mainly done against data acquired with experimental setups consisting in shock tubes and rapid compression machines. The auto-ignition delay times of methane, pure light alkanes and various blends representative of several natural gas and process-derived fuels have been reviewed. For each fuel mixture, this study procures a simple equation linking the auto-ignition delay time to the temperature, pressure and equivalence ratio. As a direct application of this work, the authors have evaluated the risk of auto ignition in the premixing zone of a combustor characterized by a residence time and an associated probability density function. The results of this simulation stress the key role of larger hydrocarbon in the risk of flash-back events.

scholarly journals Evaluation of Chemical Kinetic Mechanisms for Methane Combustion: A Review from a CFD Perspective

Fuels ◽  
2021 ◽  
Vol 2 (2) ◽  
pp. 210-240
Author(s):  
Niklas Zettervall ◽  
Christer Fureby ◽  
Elna J. K. Nilsson
Keyword(s):  
Model Development ◽  
Computational Cost ◽  
Informed Choice ◽  
Methane Combustion ◽  
Kinetic Mechanism ◽  
Chemical Kinetic ◽  
Cfd Modeling ◽  
Computational Time ◽  
Wide Range ◽  
Kinetic Mechanisms

Methane is an important fuel for gas turbine and gas engine combustion, and the most common fuel in fundamental combustion studies. As Computational Fluid Dynamics (CFD) modeling of combustion becomes increasingly important, so do chemical kinetic mechanisms for methane combustion. Kinetic mechanisms of different complexity exist, and the aim of this study is to review commonly used detailed, reduced, and global mechanisms of importance for CFD of methane combustion. In this review, procedures of relevance to model development are outlined. Simulations of zero and one-dimensional configurations have been performed over a wide range of conditions, including addition of H2, CO2 and H2O, and the results are used in a final recommendation about the use of the different mechanisms. The aim of this review is to put focus on the importance of an informed choice of kinetic mechanism to obtain accurate results at a reasonable computational cost. It is shown that for flame simulations, a reduced mechanism with only 42 irreversible reactions gives excellent agreement with experimental data, using only 5% of the computational time as compared to the widely used GRI-Mech 3.0. The reduced mechanisms are highly suitable for flame simulations, while for ignition they tend to react too slow, giving longer than expected ignition delay time. For combustible mixtures with addition of hydrogen, carbon dioxide, or water, the detailed as well as reduced mechanisms generally show as good performance as for the corresponding simulations of pure methane/air mixtures.

Reaction Model Development of Selected Aromatics as Relevant Molecules of a Kerosene Surrogate - The Importance of M-Xylene within the Combustion of 1,3,5-trimethylbenzene

2021 ◽  
Author(s):  
Astrid Yuliana Ramirez Hernandez ◽  
Trupti Kathrotia ◽  
Torsten Methling ◽  
Marina Braun-Unkhoff ◽  
Uwe Riedel
Keyword(s):  
Atmospheric Pressure ◽  
Burning Velocity ◽  
Model Development ◽  
Kinetic Mechanism ◽  
Chemical Kinetic ◽  
Reaction Model ◽  
Pollutant Emissions ◽  
Similar Species ◽  
Ignition Delay Times ◽  
Wide Range

Abstract The development of advanced reaction models to predict pollutant emissions in aero-engine combustors usually relies on surrogate formulations of a specific jet fuel for mimicking its chemical composition. 1,3,5-trimethylbenzene is one of the suitable components to represent aromatics species in those surrogates. However, a comprehensive reaction model for 1,3,5-trimethylbenzene combustion requires a mechanism to describe the m-xylene oxidation. In this work, the development of a chemical kinetic mechanism for describing the m-xylene combustion in a wide parameter range (i.e. temperature, pressure, and fuel equivalence ratios) is presented. The m-xylene reaction sub-model was developed based on existing reaction mechanisms of similar species such as toluene and reaction pathways adapted from literature. The sub-model was integrated into an existing detailed mechanism that contains the kinetics of a wide range of n-paraffins, iso-paraffins, cyclo-paraffins, and aromatics. Simulation results for m-xylene were validated against experimental data available in literature. Results show that the presented m-xylene mechanism correctly predicts ignition delay times at different pressures and temperatures as well as laminar burning velocities at atmospheric pressure and various fuel equivalence ratios. At high pressure, some deviations of the calculated laminar burning velocity and the measured values are obtained at stoichiometric to rich equivalence ratios. Additionally, the model predicts reasonably well concentration profiles of major and intermediate species at different temperatures and atmospheric pressure.

scholarly journals Hierarchical Auto-Ignition and Structure-Reactivity Trends of C2–C4 1-Alkenes

Energies ◽  
2021 ◽  
Vol 14 (18) ◽  
pp. 5797
Author(s):  
Wuchuan Sun ◽  
Yingjia Zhang ◽  
Yang Li ◽  
Zuohua Huang
Keyword(s):  
Ignition Delay ◽  
Equivalence Ratio ◽  
Chemical Reactivity ◽  
Reaction Pathways ◽  
Propene Oxidation ◽  
Reflected Shock ◽  
Ignition Delay Times ◽  
Combustion Properties ◽  
Wide Range ◽  
Delay Times

Ignition delay times of small alkenes are a valuable constraint for the refinement of the core kinetic mechanism of hydrocarbons used in representing combustion properties of real fuels. Moreover, the chemical reactivity comparison of those small alkenes provides a reference in object-oriented fuel design and logical combustion utilization. In this study, the ignition delay times of C2–C4 alkenes (ethylene, propene and 1-butene) were measured behind reflected shock waves first, with a fixed oxygen concentration (XO2 = 6%) and equivalence ratio (φ = 1.0) at various pressures of 1.2, 4.0 and 16.0 atm, in order to facilitate the comparison. Three chemical-based-Arrhenius-type correlations covering a wide range of temperature, pressure, equivalence ratio, and dilution were proposed. The simplified reaction network for pyrolysis and oxidation of 1-alkenes was depicted relying on the reaction classes of alkenes. Nine generally accepted mechanisms were used to simulate the ignition delay times measured by this study as well as literature. All the kinetic models show reasonable structure-reactivity trends for all of the three alkenes, but only NUIGMech 1.1 is capable of representing quantificationally the chemical reactivity at all tested conditions. Generally, ethylene exhibits the highest reactivity while propene presents the lowest at high temperatures. Analyses of sensitivity and flux indicate that the main oxidation pathway of ethylene is chain-branching, which accelerates the accumulation of free radical pools, especially for the Ḣ atom, Ȯ atom and ȮH radical, which results in the highest reactivity of ethylene. For propene and 1-butene, due to the presence of the allylic site, consumption of allylic radicals becomes the decisive step of oxidation and allylic radicals are mostly consumed by the HȮ2 radical. However, there are no such efficient reaction pathways for the formation of HȮ2 radicals during the propene oxidation process, while reaction pathways for HȮ2 formation in 1-butene are efficient. Thus, 1-butene presents higher reactivity compared to propene.

Reduced Chemical Kinetic Models Using Alternate and Stochastic Species Elimination

2018 ◽  
Author(s):  
Mazen A. Eldeeb ◽  
Benjamin Akih-Kumgeh
Keyword(s):  
Model Reduction ◽  
Kinetic Models ◽  
Ignition Delay ◽  
Burning Velocity ◽  
Computational Cost ◽  
Reduction Process ◽  
Chemical Kinetic ◽  
Stochastic Version ◽  
Ignition Delay Times ◽  
Acceptable Model

This work extends the species sensitivity method of model reduction known as Alternate Species Elimination (ASE) to a stochastic version. The new Stochastic Species Elimination (SSE) approach allows for a linear reduction in the number of species retained in the course of reduction. It improves the computational cost and offers flexibility to the user in terminating the reduction process when an acceptable model size is attained. Larger chemical kinetic models, such as the recent literature model of n-octanol, are approached with the SSE method coupled with multiple species sampling. This further allows for a faster model reduction process. These modified approaches are applied to the reduction of selected chemical kinetic models based on ignition simulations: the n-heptane model by Mehl et al. (654 species, 5258 reactions), reduced using the SSE method (293 species, 2792 reactions) and the ASE method (245 species, 2405 reactions); the iso-octane model by Mehl et al. (874 species, 7522 reactions), reduced to an SSE version (315 species, 3037 reactions) and an ASE version (306 species, 2732 reactions); and the n-octanol model by Cai et al. (1281 species, 5537 reactions), with a reduced SSE version (450 species, 2532 reactions). Resulting skeletal models are shown to adequately predict ignition delay times as well as flame propagation when compared to the predictions of the detailed models. Burning velocity predictions are well-captured even though the reduction is based on ignition delay simulations.

scholarly journals Investigation of glycerol doping on ignition delay times and laminar burning velocities of gasoline and diesel fuel

2017 ◽  
Vol 169 (2) ◽  
pp. 167-175
Author(s):  
Agnieszka JACH ◽  
Ilona CIEŚLAK ◽  
Andrzej TEODORCZYK
Keyword(s):  
Diesel Engine ◽  
Diesel Fuel ◽  
Ignition Delay ◽  
Equivalence Ratio ◽  
Molar Fraction ◽  
Cetane Number ◽  
Biodiesel Production ◽  
Ignition Delay Times ◽  
Wide Range ◽  
Delay Times

Glycerol is a major by-product of biodiesel production. Per one tone of produced biodiesel, one hundred kilograms of glycerol is produced. Production of glycerol is increasing due to increase of demand for biodiesel. One of methods of glycerol utilization is combustion. Recent experimental studies with use of a diesel engine and a constant volume combustion chamber show that utilization of glycerol as a fuel results in lower NOx emissions in exhaust gases. It combusts slower than light fuel oil, what is explained by higher viscosity and density of glycerol. Glycerol has low cetane number, so to make combustion in a diesel engine possible at least one of the following conditions need to be fulfilled: a pilot injection, high temperature or high compression ratio. The aim of the paper is to compare glycerol to diesel and to assess influence of glycerol doping on gasoline and diesel fuel in dependence of pressure, temperature and equivalence ratio. The subject of this study is analysis of basic properties of flammable mixtures, such as ignition delay times and laminar burning velocities of primary reference fuels (diesel: n-heptane and gasoline: iso-octane). Calculations are performed with use of Cantera tool in Matlab and Python environments. Analyses of influence of glycerol on ignition delay times of n-heptane/air and iso-octane/air mixtures covered wide range of conditions: temperatures from 600 to 1600 K, pressure 10-200 bar, equivalence ratio 0.3 to 14, molar fraction of glycerol in fuel 0-1 in air. Simulations of LBV in air cover temperatures: 300 K and 500 K, pressures: 10, 40, 100, 200 bar and equivalence ratio from 0.3 to 1.9. Physicochemical properties of gasoline, diesel and glycerol are compared.

Ignition Characteristics of a Fischer-Tropsch Synthetic Jet Fuel

2008 ◽  
Author(s):  
P. Gokulakrishnan ◽  
M. S. Klassen ◽  
R. J. Roby
Keyword(s):  
Kinetic Model ◽  
Ignition Delay ◽  
Flow Reactor ◽  
Kinetic Mechanism ◽  
Jet Fuel ◽  
Synthetic Jet ◽  
Jet Fuels ◽  
Ignition Delay Times ◽  
Delay Times ◽  
Ignition Characteristics

Ignition delay times of a “real” synthetic jet fuel (S8) were measured using an atmospheric pressure flow reactor facility. Experiments were performed between 900 K and 1200 K at equivalence ratios from 0.5 to 1.5. Ignition delay time measurements were also performed with JP8 fuel for comparison. Liquid fuel was prevaporized to gaseous form in a preheated nitrogen environment before mixing with air in the premixing section, located at the entrance to the test section of the flow reactor. The experimental data show shorter ignition delay times for S8 fuel than for JP8 due to the absence of aromatic components in S8 fuel. However, the ignition delay time measurements indicate higher overall activation energy for S8 fuel than for JP8. A detailed surrogate kinetic model for S8 was developed by validating against the ignition delay times obtained in the present work. The chemical composition of S8 used in the experiments consisted of 99.7 vol% paraffins of which approximately 80 vol% was iso-paraffins and 20% n-paraffins. The detailed kinetic mechanism developed in the current work included n-decane and iso-octane as the surrogate components to model ignition characteristics of synthetic jet fuels. The detailed surrogate kinetic model has approximately 700 species and 2000 reactions. This kinetic mechanism represents a five-component surrogate mixture to model generic kerosene-type jets fuels, namely, n-decane (for n-paraffins), iso-octane (for iso-paraffins), n-propylcyclohexane (for naphthenes), n-propylbenzene (for aromatics) and decene (for olefins). The sensitivity of iso-paraffins on jet fuel ignition delay times was investigated using the detailed kinetic model. The amount of iso-paraffins present in the jet fuel has little effect on the ignition delay times in the high temperature oxidation regime. However, the presence of iso-paraffins in synthetic jet fuels can increase the ignition delay times by two orders of magnitude in the negative temperature (NTC) region between 700 K and 900 K, typical gas turbine conditions. This feature can have a favorable impact on preventing flashback caused by the premature autoignition of liquid fuels in lean premixed prevaporized (LPP) combustion systems.

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