scholarly journals Investigating the Effects of Chemical Mechanism on Soot Formation Under High-Pressure Fuel Pyrolysis

2021 ◽  
Vol 7 ◽  
Author(s):  
Nick J. Killingsworth ◽  
Tuan M. Nguyen ◽  
Carter Brown ◽  
Goutham Kukkadapu ◽  
Julien Manin
Keyword(s):  
High Pressure ◽  
Soot Formation ◽  
Kinetic Mechanism ◽  
Chemical Kinetic ◽  
Chemical Mechanism ◽  
Navier Stokes ◽  
Chemical Mechanisms ◽  
Constant Volume Combustion Chamber ◽  
Fuel Pyrolysis ◽  
Soot Model

We performed Computational Fluid Dynamics (CFD) simulations using a Reynolds-Averaged Navier-Stokes (RANS) turbulence model of high-pressure spray pyrolysis with a detailed chemical kinetic mechanism encompassing pyrolysis of n-dodecane and formation of polycyclic aromatic hydrocarbons. We compare the results using the detailed mechanism and those found using several different reduced chemical mechanisms to experiments carried out in an optically accessible, high-pressure, constant-volume combustion chamber. Three different soot models implemented in the CONVERGE CFD software are used: an empirical soot model, a method of moments, and a discrete sectional method. There is a large variation in the prediction of the soot between different combinations of chemical mechanisms and soot model. Furthermore, the amount of soot produced from all models is substantially less than experimental measurements. All of this indicates that there is still substantial work that needs to be done to arrive at simulations that can be relied on to accurately predict soot formation.

Chemical Kinetic Study on Reaction Pathway of Anisole Oxidation at Various Operating Condition

2020 ◽  
Author(s):  
Shrabanti Roy ◽  
Omid Askari
Keyword(s):  
Kinetic Study ◽  
Equivalence Ratio ◽  
Initial Conditions ◽  
Reaction Pathway ◽  
Chemical Kinetic ◽  
Chemical Mechanism ◽  
Experimental Result ◽  
Alternative Source ◽  
Stirred Reactor ◽  
Constant Volume Combustion Chamber

Abstract Biofuels are considered as an alternative source of energy which can decrease the growing consumption of fossil fuel, hence decreasing pollution. Anisole (methoxybenzene) is a potential source of biofuel produced from cellulose base compounds. It is mostly available as a surrogate of phenolic rich compound. Because of the attractive properties of this fuel in combustion, it is important to do detail kinetic study on oxidation of anisole. In this study a detail chemical mechanism is developed to capture the chemical kinetics of anisole oxidation. The mechanism is developed using an automatic reaction mechanism generator (RMG). To generate the mechanism, RMG uses some known set of species and initial conditions such as temperature, pressure, and mole fractions. Proper thermodynamic and reaction library is used to capture the aromaticity of anisole. The generated mechanism has 340 species and 2532 reactions. Laminar burning speed (LBS) calculated through constant volume combustion chamber (CVCC) at temperature ranges from 460–550 K, pressure of 2–3 atm and equivalence ratio of 0.8–1.4 is used to validate the generated mechanism. Some deviation with experimental result is observed with the newly generated mechanism. Important reaction responsible for LBS calculation, is selected through sensitivity analysis. Rate coefficient of sensitive reactions are collected from literature to modify and improve the mechanism with experimental result. The generated mechanism is further validated with available ignition delay time (IDT) results ranging from 10–20 atm pressure, 0.5–1 equivalence ratio and 870–1600 K temperature. A good agreement of results is observed at different operating ranges. Oxidation of anisole at stoichiometric condition and atmospheric pressure in jet stirred reactor is also used to compare the species concentration of the mechanism. This newly generated mechanism is considered as a good addition for further study of anisole kinetics.

scholarly journals Assessment of chemical mechanism and chemical reaction sensitivity analysis for CH4/H2 flame under mild combustion environment

2020 ◽  
Vol 24 (3 Part B) ◽  
pp. 2101-2111
Author(s):  
Zhao Yang ◽  
Xiangsheng Li ◽  
Zhenlin Wang ◽  
Zhuangqi Wang
Keyword(s):  
Stokes Equations ◽  
Chemical Mechanism ◽  
Navier Stokes ◽  
Low Oxygen ◽  
Navier Stokes Equations ◽  
Chemical Mechanisms ◽  
Concept Model ◽  
Mild Combustion ◽  
Fluent Software ◽  
Combustion Environment

To analyze the performance of different chemical mechanisms on the prediction under moderate and intense low-oxygen dilution combustion environment, six different kinds of mechanisms were tested by solving the Reynolds averaged Navier- Stokes equations in a 2-D domain with the eddy dissipation concept model by FLUENT software. Temperature and the species concentration of OH, CO, and H2O were compared with the experiment data. The experiment results showed some similarities for each chemical mechanism as well as discrepancies. The comparison of CH4 oxidation route between the GRI2.11 and GRI3.0 mechanisms was made by Chemkin code. Reaction 95 and 147 were responsible for low temperature region for GRI2.11 mechanism at downstream area.

Computational Investigation of Diesel Combustion and Soot Formation With a Phenomenological Soot Model Under Different Temperatures in a Constant Volume Chamber

2014 ◽  
Author(s):  
Zhichao Zhao ◽  
Chia-Fon Lee ◽  
Yawei Chi ◽  
Jingping Liu
Keyword(s):  
Ambient Temperature ◽  
Soot Formation ◽  
Constant Volume ◽  
Diffusion Combustion ◽  
Soot Emission ◽  
Ambient Temperatures ◽  
Constant Volume Chamber ◽  
Constant Volume Combustion Chamber ◽  
Different Temperatures ◽  
Soot Model

The previous nine-step phenomenological soot model was revised by including the oxidation effect on soot number density. Using KIVA-3V Release 2 code coupled with this revised phenomenological soot model, multi-dimensional computational fluid dynamics (CFD) simulations of diesel spray combustion in a constant volume chamber was conducted to investigate the combustion physics and soot emission characteristics. Meanwhile, experiments were conducted in an optical constant volume combustion chamber under different ambient temperatures (800, 900, 1000 K), from which the combustion characteristics and soot distributions were obtained for validation. The results indicate that ignition retards with the decrease of ambient temperature, which results in more air-fuel mixing controlled diffusion combustion at high ambient temperature, and more premixed combustion at low ambient temperature. The corresponding soot formation and distribution shows that the soot emission is strongly related to the local equivalence ratio, which leads to lower soot emission in the lower initial temperature case with more homogeneous mixture. Compared to previous nine-step model, the revised model predicted lower soot number and bigger soot particles size.

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.

Detailed Chemical Mechanism Generation for Combustion of Ethanol-Air Mixture

2019 ◽  
Author(s):  
Shrabanti Roy ◽  
Fatemeh Hadi ◽  
Omid Askari
Keyword(s):  
High Pressure ◽  
Low Temperature ◽  
Flame Structure ◽  
Operating Conditions ◽  
Chemical Mechanism ◽  
Good Prediction ◽  
Alternative Source ◽  
Chemical Mechanisms ◽  
Wide Range ◽  
Temperature Operating

Abstract Significance of ethanol as an alternative source of renewable energy is increasing every day. In this study a chemical mechanism has been developed to predict the characteristic of ethanol oxidation in a wide range of temperature and pressure of 300–2500 K and 1–50 atm, respectively. The mechanism is generated using reaction mechanism generator (RMG). Sensitivity analysis on the mechanism is done to find the reactions responsible in the deviation of numerical results with experimental data. Rate coefficient of important reactions is corrected with well-accepted data from literature which helps to improve the mechanism against experiment. The validation is done with laminar burning speed and ignition delay time results at various operating conditions. The results show a reasonable agreement in both high pressure and low temperature cases. A good prediction of major species concentration is found in flame structure measurement. A comparison of the current mechanism with other available chemical mechanisms is also presented at different operating conditions. Compared to other mechanisms, this improved mechanism has an advantage of handling the high pressure and low temperature operating conditions within a reasonable time and accuracy.

scholarly journals Numerical simulation of the shock-wave structure of a reacting hydrogen-air mixture in a model channel

2021 ◽  
Vol 2057 (1) ◽  
pp. 012067
Author(s):  
N V Kukshinov ◽  
D L Mamyshev
Keyword(s):  
Numerical Simulation ◽  
Stokes Equations ◽  
Wave Structure ◽  
Kinetic Mechanism ◽  
Chemical Kinetic ◽  
Combustion Efficiency ◽  
Navier Stokes ◽  
Combustion Model ◽  
Navier Stokes Equations ◽  
Model Channel

Abstract The paper deals with the results of numerical simulation of hydrogen-air combustion in a supersonic flow of a model channel of a known configuration, investigated in the “HyShot” project. The simulation is carried out by solving the Favre-averaged system of Navier-Stokes equations, supplemented by a turbulence and combustion model and a chemical-kinetic mechanism. The influence of different throat heights on the performance of the model due to combustion efficiency and total pressure loss coefficients is investigated.

scholarly journals Formation of secondary aerosols over Europe: comparison of two gas-phase chemical mechanisms

2011 ◽  
Vol 11 (2) ◽  
pp. 583-598 ◽  
Author(s):  
Y. Kim ◽  
K. Sartelet ◽  
C. Seigneur
Keyword(s):  
Gas Phase ◽  
Organic Aerosols ◽  
Kinetic Mechanism ◽  
Chemical Kinetic ◽  
Chemical Mechanisms ◽  
Kinetic Mechanisms ◽  
Chemical Kinetic Mechanism ◽  
The Impact ◽  
Phase Chemical ◽  
Inorganic And Organic

Abstract. The impact of two recent gas-phase chemical kinetic mechanisms (CB05 and RACM2) on the formation of secondary inorganic and organic aerosols is compared for simulations of PM2.5 over Europe between 15 July and 15 August 2001. The host chemistry transport model is Polair3D of the Polyphemus air-quality platform. Particulate matter is modeled with a sectional aerosol model (SIREAM), which is coupled to the thermodynamic model ISORROPIA for inorganic species and to a module (MAEC) that treats both hydrophobic and hydrophilic species for secondary organic aerosol (SOA). Modifications are made to the gas-phase chemical mechanisms to handle the formation of SOA. In order to isolate the effect of the original chemical mechanisms on PM formation, the addition of reactions and chemical species needed for SOA formation was harmonized to the extent possible between the two gas-phase chemical mechanisms. Model performance is satisfactory with both mechanisms for speciated PM2.5. The monthly-mean difference of the concentration of PM2.5 is less than 1 μg m−3 (6%) over the entire domain. Secondary chemical components of PM2.5 include sulfate, nitrate, ammonium and organic aerosols, and the chemical composition of PM2.5 is not significantly different between the two mechanisms. Monthly-mean concentrations of inorganic aerosol are higher with RACM2 than with CB05 (+16% for sulfate, +11% for nitrate, and +10% for ammonium), whereas the concentrations of organic aerosols are slightly higher with CB05 than with RACM2 (+22% for anthropogenic SOA and +1% for biogenic SOA). Differences in the inorganic and organic aerosols result primarily from differences in oxidant concentrations (OH, O3 and NO3). Nitrate formation tends to be HNO3-limited over land and differences in the concentrations of nitrate are due to differences in concentration of HNO3. Differences in aerosols formed from aromatic SVOC are due to different aromatic oxidation between CB05 and RACM2. The aromatic oxidation in CB05 leads to more cresol formation, which then leads to more SOA. Differences in the aromatic aerosols would be significantly reduced with the recent CB05-TU mechanism for toluene oxidation. Differences in the biogenic aerosols are due to different oxidant concentrations (monoterpenes) and different particulate organic mass concentrations affecting the gas-particle partitioning of SOA (isoprene). These results show that the formulation of a gas-phase chemical kinetic mechanism for ozone can have significant direct (e.g., cresol formation) and indirect (e.g., oxidant levels) effects on PM formation. Furthermore, the incorporation of SOA into an existing gas-phase chemical kinetic mechanism requires the addition of reactions and product species, which should be conducted carefully to preserve the original mechanism design and reflect current knowledge of SOA formation processes (e.g., NOx dependence of some SOA yields). The development of chemical kinetic mechanisms, which offer sufficient detail for both oxidant and SOA formation is recommended.

NO x Formation in High-Pressure Jet-Stirred Reactors With Significance to Lean-Premixed Combustion Turbines

2002 ◽  
Vol 124 (4) ◽  
pp. 776-783 ◽  
Author(s):  
T. Rutar ◽  
P. C. Malte
Keyword(s):  
High Pressure ◽  
Nitrous Oxide ◽  
Chemical Reactor ◽  
Kinetic Mechanism ◽  
Chemical Kinetic ◽  
Sampling Point ◽  
Flame Zone ◽  
Formation Pathway ◽  
Lean Premixed ◽  
Stirred Reactors

Measurements of NOx and CO in methane-fired, lean-premixed, high-pressure jet-stirred reactors (HP-JSRs), independently obtained by two researchers, are well predicted assuming simple chemical reactor models and the GRI 3.0 chemical kinetic mechanism. The single-jet HP-JSR is well modeled for NOx and CO assuming a single PSR for Damko¨hler number below 0.15. Under these conditions, the estimates of flame thickness indicate the flame zone, that is, the region of rapid oxidation and large concentrations of free radicals, fully fills the HP-JSR. For Damko¨hler number above 0.15, that is, for longer residence times, the NOx and CO are well modeled assuming two perfectly stirred reactors (PSRs) in series, representing a small flame zone followed by a large post-flame zone. The multijet HP-JSR is well modeled assuming a large PSR (over 88% of the reactor volume) followed by a short PFR, which accounts for the exit region of the HP-JSR and the short section of exhaust prior to the sampling point. The Damko¨hler number is estimated between 0.01 and 0.03. Our modeling shows the NOx formation pathway contributions. Although all pathways, including Zeldovich (under the influence of super-equilibrium O-atom), nitrous oxide, Fenimore prompt, and NNH, contribute to the total NOx predicted, of special note are the following findings: (1) NOx formed by the nitrous oxide pathway is significant throughout the conditions studied; and (2) NOx formed by the Fenimore prompt pathway is significant when the fuel-air equivalence ratio is greater than about 0.7 (as might occur in a piloted lean-premixed combustor) or when the residence time of the flame zone is very short. The latter effect is a consequence of the short lifetime of the CH radical in flames.

scholarly journals An Experimental and Kinetic Modelling Study on Laminar Premixed Flame Characteristics of Ethanol/Acetone Mixtures

Energies ◽  
2021 ◽  
Vol 14 (20) ◽  
pp. 6713
Author(s):  
Yangxun Liu ◽  
Weinan Liu ◽  
Huihong Liao ◽  
Wenhua Zhou ◽  
Cangsu Xu
Keyword(s):  
Sensitivity Analysis ◽  
Alternative Fuels ◽  
Reaction Pathway ◽  
Kinetic Modelling ◽  
Flame Structure ◽  
Kinetic Mechanism ◽  
Chemical Kinetic ◽  
Fuel Blends ◽  
Constant Volume Combustion Chamber ◽  
Pathway Analyses

Since both ethanol and acetone are the main components in many alternative fuels, research on the burning characteristics of ethanol-acetone blends is important to understand the combustion phenomena of these alternative fuels. In the present study, the burning characteristics of ethanol-acetone fuel blends are investigated at a temperature of 358 K and pressure of 0.1 MPa with equivalence ratios ranging from 0.7 to 1.4. Ethanol at 100% vol., 25% vol. ethanol/75% vol. acetone, 50% vol. ethanol/50% vol. acetone, 75% vol. ethanol/25% vol. acetone, and 100% vol. acetone are studied by the constant volume combustion chamber (CVCC) method. The results show that the laminar burning velocities of the fuel blends are between that of 100% vol. acetone and 100% vol. ethanol. As the ethanol content increases, the laminar burning velocities of the mixed fuels increase. Furthermore, a detailed chemical kinetic mechanism (AramcoMech 3.0) is used for simulating the burning characteristics of the mixtures. The directed relation graph (DRG), DRG with error propagation (DRGEP), sensitivity analysis (SA), and full species sensitivity analysis (FSSA) are used for mechanism reduction. The flame structure of the skeletal mechanism does not change significantly, and the concentration of each species remains basically the same value after the reaction. The numbers of reactions and species are reduced by 90% compared to the detailed mechanism. Sensitivity and reaction pathway analyses of the burning characteristics of the mixtures indicate that the reaction C2H2+H(+M)<=>C2H3(+M) is the key reaction.

Defining the Boundary Conditions of the CFR Engine Under RON Conditions for Knock Prediction and Robust Chemical Mechanism Validation

2018 ◽  
Author(s):  
Saif Salih ◽  
Daniel DelVescovo ◽  
Christopher P. Kolodziej ◽  
Toby Rockstroh ◽  
Alexander Hoth
Keyword(s):  
Boundary Conditions ◽  
Turbulent Flame ◽  
Kinetic Mechanism ◽  
Reaction Rates ◽  
Chemical Kinetic ◽  
Chemical Mechanism ◽  
Residual Fraction ◽  
Engine Model ◽  
Kinetic Mechanisms ◽  
Burn Rate

In order to establish a pathway to evaluate chemical kinetic mechanisms (detailed or reduced) in a real engine environment, a GT Power model of the well-studied Cooperative Fuels Research (CFR) engine was developed and validated against experimental data for primary reference fuel blends between 60 and 100 under RON conditions. The CFR engine model utilizes a predictive turbulent flame propagation sub-model, and implements a chemical kinetic solver to solve the end-gas chemistry. The validation processes were performed simultaneously for thermodynamic and chemical kinetic parameters to match IVC conditions, burn rate, and knock prediction. A recently published kinetic mechanism was implemented in GT-Power, and was found to over-predict the low temperature heat release for iso-octane and PRF blends, leading to advanced knock onset phasing compared to experiments. Three reaction rates in the iso-octane and n-heptane pathways were tuned in the kinetic mechanism in order to match experimental knock-point values, yielding excellent agreement in terms of the knock onset phasing, burn rate, and the thermodynamic conditions compared to experiments. This developed model provides the initial/boundary conditions of the CFR engine under RON conditions, including IVC temperature and pressure, MFB profile, residual fraction and composition. The conditions were then correlated as a function of CFR engine compression ratio, and implemented in a 0-D SI engine model in Chemkin Pro in order to demonstrate an application of the current work. The Chemkin Pro and GT-Power simulations provided nearly identical results despite significant differences in heat transfer models and chemical kinetic solvers. This work provides the necessary framework by which robust chemical kinetic mechanisms can be developed, evaluated, and tuned, based on the knocking tendencies in a real engine environment for PRF blends.

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