Constrained-Equilibrium Modeling of Methane Oxidation in Air

2014 ◽  
Vol 136 (3) ◽  
Author(s):  
Ghassan Nicolas ◽  
Mohammad Janbozorgi ◽  
Hameed Metghalchi
Keyword(s):  
Kinetic Model ◽  
Ignition Delay ◽  
Combustion Process ◽  
Rate Equations ◽  
Time Step ◽  
Ignition Delay Times ◽  
Wide Range ◽  
Delay Times ◽  
Constrained Equilibrium ◽  
Detailed Kinetic Model

Rate-controlled constrained-equilibrium method has been further developed to model methane/air combustion. A set of constraints has been identified to predict the nonequilibrium evolution of the combustion process. The set predicts the ignition delay times of the corresponding detailed kinetic model to within 10% of accuracy over a wide range of initial temperatures (900 K–1200 K), initial pressures (1 atm–50 atm) and equivalence ratios (0.6–1.2). It also predicts the experimental shock tube ignition delay times favorably well. Direct integration of the rate equations for the constraint potentials has been employed. Once the values of the potentials are obtained, the concentration of all species can be calculated. The underlying detailed kinetic model involves 352 reactions among 60 H/O/N/C1-2 species, hence 60 rate equations, while the RCCE calculations involve 16 total constraints, thus 16 total rate equations. Nonetheless, the constrained-equilibrium concentrations of all 60 species are calculated at any time step subject to the 16 constraints.

Constrained-Equilibrium Modeling of Methane Oxidation in Air

2013 ◽  
Author(s):  
Ghassan Nicolas ◽  
Mohammad Janbozorgi ◽  
Hameed Metghalchi
Keyword(s):  
Combustion Process ◽  
Rate Equations ◽  
Experimental Measurements ◽  
Combustion Modeling ◽  
Ignition Delay Times ◽  
Wide Range ◽  
Constrained Equilibrium ◽  
Detailed Kinetic Model ◽  
Rate Controlled ◽  
Oxidation In Air

The Rate-Controlled Constrained-Equilibrium (RCCE) has been further developed and applied to model methane/air combustion process. The RCCE method is based on local maximization of entropy or minimization of a relevant free energy at any time during the non-equilibrium evolution of the system subject to a set of constraints. The constraints are imposed by slow rate-limiting reactions. Direct integration of the rate equations for the constraint potentials has been employed. Once the values of the potentials are obtained, the concentration of all species can be calculated. A set of constraints has been developed for methane/air mixtures in the method of Rate-Controlled Constrained-Equilibrium (RCCE). The model predicts the ignition delay times, which have been compared to those predicted by detailed kinetic model (DKM) and with shock tube experimental measurements. The DKM includes 60 H/O/C1–2/N species and 352 reactions. The RCCE model using 16 constraints has been applied for combustion modeling in a wide range of initial temperatures (900–1200 K), pressures (1–50 atmospheres) and fuel-air equivalence ratio (0.6–1.2). The predicted results of using RCCE are within 5% of those of DKM model and are in excellent agreement with experimental measurements in shock tubes.

Methanol Oxidation Induction Times Using the Rate-Controlled Constrained-Equilibrium Method

2003 ◽  
Author(s):  
Sergio Ugarte ◽  
Mohamad Metghalchi ◽  
James C. Keck
Keyword(s):  
Methanol Oxidation ◽  
Ignition Delay ◽  
Rate Equations ◽  
Oxygen Mixture ◽  
Free Oxygen ◽  
Equilibrium Method ◽  
Ignition Delay Times ◽  
Delay Times ◽  
Constrained Equilibrium ◽  
Rate Controlled

Methanol oxidation has been modeled using the Rate-Controlled Constrained-Equilibrium method (RCCE). In this method, composition of the system is determined by constraints rather than by species. Since the number of constraints can be much smaller than the number of species present, the number of rate equations required to describe the time evolution of the system can be considerably reduced. In the present paper, C1 chemistry with 29 species and 140 reactions has been used to investigate the oxidation of stoichiometric methanol/oxygen mixture at constant energy and volume. Three fixed elemental constraints: elemental carbon, elemental oxygen and elemental hydrogen and from one to nine variable constraints: moles of fuel, total number of moles, moles of free oxygen, moles of free oxygen, moles of free valence, moles of fuel radical, moles of formaldehyde H2CO, moles of HCO, moles of CO and moles of CH3O were used. The four to twelve rate equations for the constraint potentials (LaGrange multipliers conjugate to the constraints) were integrated for a wide range of initial temperatures and pressures. As expected, the RCCE calculations gave correct equilibrium values in all cases. Only 8 constraints were required to give reasonable agreement with detailed calculations. Results of using 9 constraints showed compared very well to those of the detailed calculations at all conditions. For this system, ignition delay times and major species concentrations were within 0.5% to 5% of the values given by detailed calculations. Adding up to 12 constraints improved the accuracy of the minor species mole fractions at early times, but only had a little effect on the ignition delay times. RCCE calculations reduced the time required for input and output of data in 25% and 10% when using 8 and 9 constraints respectively. In addition, RCCE calculations gave valuable insight into the important reaction paths and rate-limiting reactions involved in methanol oxidation.

scholarly journals Detailed kinetic model of oxidation and combustion of n-heptane using an automatic generation of mechanisms

2018 ◽  
Vol 5 (1) ◽  
pp. 392
Author(s):  
Yuswan Muharam
Keyword(s):  
Kinetic Model ◽  
Shock Tube ◽  
Ignition Delay ◽  
Operating Conditions ◽  
Pollutant Emission ◽  
Reflected Shock Wave ◽  
Shock Tubes ◽  
Ignition Delay Times ◽  
Wide Range ◽  
Delay Times

There is continued interest in developing a better understanding of the oxidation and combustion of large hydrocarbons, which are good representative for practical fuels used in automotive engines for a wide range of operating conditions. This interest is motivated by the need to improve the efficiency and performance of currently operating combustion systems, the fuel economy, and the need to reduce pollutant emission. Normal-heptane is one of these hydrocarbons.  In this work a detailed chemical kinetic model for the oxidation and combustion of n-heptane has been automatically developed using a computer code called MOLEC. The model consisting of 486 species taking part in 2008 elementary reactions was used to reproduce experimental results of n-heptane oxidation in shock tubes. The experimental study of the ignition delay times of n-heptane/O2/Ar behind a reflected shock wave for equivalence ratios of 0.5-4.0 in a temperature range of 1300 K- 2000 K can be reproduced well by the model. Experimentally derived and numerically predicted ignition delays of n-heptane/air mixtures in a high-pressure shock tube in a wide range of temperatures, pressures, and equivalence ratios agree very well. Sensitivity analyses were performed for shock tube environment in an attempt to identify the most important reactions under the relevant conditions of study.Keywords: Modelling, Oxidation, Combustion, Kinetics, Fuels AbstrakDewasa ini di dunia muncul minat yang berkelanjutan dalam mengembangkan proses oksidasi dan pembakaran hidrokarbon panjang, yang merupakan representatif yang meyakinkan bagi  bahan bakar praktis yang digunakan di dalam mesin kendaraan bermotor dalam rentang kondisi operasi yang Iebar. Keminatan ini dipicu oleh keinginan untuk meningkatkan efisiensi dan kinerja sistem pembakaran yang digunakan saat ini, ekonomi bahan bakar serta kebutuhan untuk mengurangi emisi polutan. Normal-heptane merupakan salah satu hidrokarbon ini. Di dalam riset ini sebuah model kinetika kimia detail untuk oksidasi dan pembakaran n-heptana dikembangkan secara otomatis dengan menggunakan sebuah kode komputer yang disebut MOLEC. Model yang terdiri dari 486 spesies yang berperan serta di dalam 2008 reaksi elementer digunakan untuk mereproduksi hasil­ hasil eksperimen oksidasi n-heptana di dalam shock tubes. Has il eksperimen ignition delay times n­ heptana/ O2/Ar di dalam shock tube untuk rasio ekuivalensi 0,5-4,0 pada rentang temperatur 1300 K- 2000 K dapat direproduksi dengan baik oleh model. Ignition delay campuran n-heptanal udara hasil eksperimen dan hasil perhitungan numeris di dalam shock tube bertekanan tinggi dalam rentang temperatur, tekanan, dan rasio ekuivalensi yang luas sangat bersesuaian satu sama lain. Analisis sensitivitas dilakukan dalam upaya mengidentifkasi reaksi-reaksi yang paling penting di dalam kondisi kajian yang relevan.Kata Kunci: Modeling, Oksidasi. Pembakaran, Kinetika, Bahan Bakar

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.

Comparison Between RCCE and Shock Tube Ignition Delay Times at Low Temperatures

2015 ◽  
Vol 137 (6) ◽  
Author(s):  
Ghassan Nicolas ◽  
Hameed Metghalchi
Keyword(s):  
Free Energy ◽  
Shock Tube ◽  
Ignition Delay ◽  
Low Temperatures ◽  
Reduction Technique ◽  
Experimental Measurements ◽  
Ignition Delay Times ◽  
Delay Times ◽  
Constrained Equilibrium ◽  
Rate Controlled

The rate-controlled constrained-equilibrium (RCCE) method is a reduction technique based on local maximization of entropy or minimization of a relevant free energy at any time during the nonequilibrium evolution of the system subject to a set of kinetic constraints. In this paper, RCCE has been used to predict ignition delay times of low temperatures methane/air mixtures in shock tube. A new thermodynamic model along with RCCE kinetics has been developed to model thermodynamic states of the mixture in the shock tube. Results are in excellent agreement with experimental measurements.

scholarly journals Numerical investigations on hydrogen-enhanced combustion in ultra-lean gasoline spark-ignition engines

2019 ◽  
pp. 146808741987068 ◽  
Author(s):  
Nicolas Iafrate ◽  
Mickael Matrat ◽  
Jean-Marc Zaccardi
Keyword(s):  
Ignition Delay ◽  
Combustion Process ◽  
Spark Ignition ◽  
Combustion Stability ◽  
Spark Ignition Engines ◽  
Numerical Investigations ◽  
Ignition Delay Times ◽  
Auto Ignition ◽  
Delay Times ◽  
Combustion Speed

Performance of lean-burn gasoline spark-ignition engines can be enhanced through hydrogen supplementation. Thanks to its physicochemical properties, hydrogen supports the flame propagation and extends the dilution limits with improved combustion stability. These interesting features usually result in decreased emissions and improved efficiencies. This article aims at demonstrating how hydrogen can support the combustion process with a modern combustion system optimized for high dilution resistance and efficiency. To achieve this, chemical kinetics calculations are first performed in order to quantify the impacts of hydrogen addition on the laminar flame speed and on the auto-ignition delay times of air/gasoline mixtures. These data are then implemented in the extended coherent flame model and tabulated kinetics of ignition combustion models in a specifically updated version of the CONVERGE code. Three-dimensional computational fluid dynamics engine calculations are performed at λ = 2 with 3% v/v of hydrogen for two operating points. At low load, numerical investigations show that hydrogen enhances the maximal combustion speed and the flame growth just after the spark which is a critical aspect of combustion with diluted mixtures. The flame front propagation is also more isotropic when supported with hydrogen. At mid load, hydrogen improves the combustion speed and also extends the auto-ignition delay times resulting in a better knocking resistance. A maximal indicated efficiency of 48.5% can thus be reached at λ = 2 thanks to an optimal combustion timing.

Laminar Flame Speed and Ignition Delay Time Data for the Kinetic Modeling of Hydrogen and Syngas Fuel Blends

2013 ◽  
Vol 135 (2) ◽  
Author(s):  
Michael C. Krejci ◽  
Olivier Mathieu ◽  
Andrew J. Vissotski ◽  
Sankaranarayanan Ravi ◽  
Travis G. Sikes ◽  
...  
Keyword(s):  
Carbon Monoxide ◽  
Chemical Kinetics ◽  
Ignition Delay ◽  
Laminar Flame ◽  
Flame Speed ◽  
Laminar Flame Speed ◽  
Elevated Pressures ◽  
Ignition Delay Times ◽  
Wide Range ◽  
Delay Times

Laminar flame speeds and ignition delay times have been measured for hydrogen and various compositions of H2/CO (syngas) at elevated pressures and elevated temperatures. Two constant-volume cylindrical vessels were used to visualize the spherical growth of the flame through the use of a schlieren optical setup to measure the laminar flame speed of the mixture. Hydrogen experiments were performed at initial pressures up to 10 atm and initial temperatures up to 443 K. A syngas composition of 50/50 by volume was chosen to demonstrate the effect of carbon monoxide on H2-O2 chemical kinetics at standard temperature and pressures up to 10 atm. All atmospheric mixtures were diluted with standard air, while all elevated-pressure experiments were diluted with a He:O2 ratio of 7:1 to minimize instabilities. The laminar flame speed measurements of hydrogen and syngas are compared to available literature data over a wide range of equivalence ratios, where good agreement can be seen with several data sets. Additionally, an improved chemical kinetics model is shown for all conditions within the current study. The model and the data presented herein agree well, which demonstrates the continual, improved accuracy of the chemical kinetics model. A high-pressure shock tube was used to measure ignition delay times for several baseline compositions of syngas at three pressures across a wide range of temperatures. The compositions of syngas (H2/CO) by volume presented in this study included 80/20, 50/50, 40/60, 20/80, and 10/90, all of which are compared to previously published ignition delay times from a hydrogen-oxygen mixture to demonstrate the effect of carbon monoxide addition. Generally, an increase in carbon monoxide increases the ignition delay time, but there does seem to be a pressure dependency. At low temperatures and pressures higher than about 12 atm, the ignition delay times appear to be indistinguishable with an increase in carbon monoxide. However, at high temperatures the relative composition of H2 and CO has a strong influence on ignition delay times. Model agreement is good across the range of the study, particularly at the elevated pressures.

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