A machine learning methodology for improving the accuracy of laminar flame simulations with reduced chemical kinetics mechanisms

Based on GRI3.0, we study the main chemical kinetics process about reactions of singlet oxygen O2(a1Δg) and ozone O3 with methane-air combustion products, inherit and further develop research in chemical kinetics process with enhancement effects on methane-air mixed combustion by these two molecules. In addition, influence of these two molecules on ignition delay time and flame speed of laminar mixture are considered in our numerical simulation research. This study validates the calculation of this model which cotains these two active molecules by using experimental data of ignition delay time and the speed of laminar flame propagation. In CH4-air mixing laminar combustion under fuel-lean condition(ф=0.5), flame speed will be increased, and singlet oxygen with 10% of mole fraction increases it by 80.34%, while ozone with 10% mole fraction increase it by 127.96%. It mainly because active atoms and groups(O, H, OH, CH3, CH2O, CH3O, etc) will be increased a lot after adding active molecules in the initial stage, and chain reaction be reacted greatly, inducing shortening of reaction time and accelerating of flame speed. Under fuel rich(ф=1.5), accelerating of flame speed will be weakened slightly, singlet oxygen with 10% in molecular oxygen increase it by 48.93%, while ozone with 10% increase it by 70.25%.

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CO and H2O Time-Histories in Shock-Heated Blends of Methane and Ethane for Assessment of a Chemical Kinetics Model

Journal of Engineering for Gas Turbines and Power ◽

10.1115/1.4037602 ◽

2017 ◽

Vol 139 (12) ◽

Cited By ~ 4

Author(s):

O. Mathieu ◽

C. R. Mulvihill ◽

E. L. Petersen ◽

Y. Zhang ◽

H. J. Curran

Keyword(s):

Chemical Kinetics ◽

Laminar Flame ◽

Combustion Process ◽

Time History ◽

Good Marker ◽

Ignition Delay Times ◽

Depletion Rate ◽

Time Histories ◽

Main Components ◽

Detailed Kinetics

Methane and ethane are the two main components of natural gas and typically constitute more than 95% of it. In this study, a mixture of 90% CH4/10% C2H6 diluted in 99% Ar was studied at fuel lean (equiv. ratio = 0.5) conditions, for pressures around 1, 4, and 10 atm. Using laser absorption diagnostics, the time histories of CO and H2O were recorded between 1400 and 1800 K. Water is a final product from combustion, and its formation is a good marker of the completion of the combustion process. Carbon monoxide is an intermediate combustion species, a good marker of incomplete/inefficient combustion, as well as a regulated pollutant for the gas turbine industry. Measurements such as these species time histories are important for validating and assessing chemical kinetics models beyond just ignition delay times and laminar flame speeds. Time-history profiles for these two molecules were compared to a state-of-the-art detailed kinetics mechanism as well as to the well-established GRI 3.0 mechanism. Results show that the H2O profile is accurately reproduced by both models. However, discrepancies are observed for the CO profiles. Under the conditions of this study, the CO profiles typically increase rapidly after an induction time, reach a maximum, and then decrease. This maximum CO mole fraction is often largely over-predicted by the models, whereas the depletion rate of CO past this peak is often over-estimated for pressures above 1 atm.

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CO and H2O Time-Histories in Shock-Heated Blends of Methane and Ethane for Assessment of a Chemical Kinetics Model

Volume 4B: Combustion, Fuels and Emissions ◽

10.1115/gt2017-64978 ◽

2017 ◽

Author(s):

O. Mathieu ◽

C. Mulvihill ◽

E. L. Petersen ◽

Y. Zhang ◽

H. J. Curran

Keyword(s):

Gas Turbine ◽

Chemical Kinetics ◽

Laminar Flame ◽

Combustion Process ◽

Practical Interest ◽

Time History ◽

Good Marker ◽

Ignition Delay Times ◽

Time Histories ◽

Detailed Kinetics

Methane and ethane are the two main components of natural gas and typically constitute more than 95% of it. In this study, a mixture of 90% CH4 /10% C2H6 diluted in 99% Ar was studied at fuel lean (ϕ = 0.5) conditions, for pressures around 1, 4, and 10 atm. Using laser absorption diagnostics, the time histories of CO and H2O were recorded between 1400 and 1800 K. Water is a final product from hydrocarbon combustion, and following its formation is a good marker of the completion of the combustion process. Carbon monoxide is an intermediate combustion species, a good marker of incomplete/inefficient combustion, as well as a regulated pollutant for the gas turbine industry. Measurements such as these species time histories are important for validating and assessing chemical kinetics models beyond just ignition delay times and laminar flame speeds. Time-history profiles for these two molecules measured herein were compared to a modern, state-of-the-art detailed kinetics mechanism as well as to the well-established GRI 3.0 mechanism. Results show that the H2O profile is accurately reproduced by both models. However, discrepancies are observed for the CO profiles. Under the conditions of this study, the measured CO profiles typically increase rapidly after an induction time, reach a maximum and then decrease. This maximum CO mole fraction is often largely over-predicted by the models, whereas the depletion rate of CO past this peak is often over-estimated by the models for pressures above 1 atm. This study demonstrates the need to improve on the accuracy of the HCCO reactions involved in CO formation for pressures of practical interest for the gas turbine industry.

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A Laminar Burning Velocity Correlation for Hydrogen/Air Mixtures Valid at Spark-Ignition Engine Conditions

Design, Application, Performance and Emissions of Modern Internal Combustion Engine Systems and Components ◽

10.1115/ices2003-0555 ◽

2003 ◽

Cited By ~ 4

Author(s):

Sebastian Verhelst ◽

Roger Sierens

Keyword(s):

Chemical Kinetics ◽

Laminar Flame ◽

Burning Velocity ◽

Spark Ignition ◽

Flame Speed ◽

Spark Ignition Engine ◽

Laminar Flame Speed ◽

Spark Ignition Engines ◽

Laminar Burning Velocity ◽

Velocity Correlation

During the development of a quasi-dimensional simulation programme for the combustion of hydrogen in spark-ignition engines, the lack of a suitable laminar flame speed formula for hydrogen/air mixtures became apparent. A literature survey shows that none of the existing correlations covers the entire temperature, pressure and mixture composition range as encountered in spark-ignition engines. Moreover, there is ambiguity concerning the pressure dependence of the laminar burning velocity of hydrogen/air mixtures. Finally, no data exists on the influence of residual gases. This paper looks at several reaction mechanisms found in the literature for the kinetics of hydrogen/oxygen mixtures, after which one is selected that corresponds best with available experimental data. An extensive set of simulations with a one-dimensional chemical kinetics code is performed to calculate the laminar flame speed of hydrogen/air mixtures, in a wide range of mixture compositions and initial pressures and temperatures. The use of a chemical kinetics code permits the calculation of any desired set of conditions and enables the estimation of interactions, e.g. between pressure and temperature effects. Finally, a laminar burning velocity correlation is presented, valid for air-to-fuel equivalence ratios λ between 1 and 3 (fuel-to-air equivalence ratio 0.33 < φ < 1), initial pressures between 1 bar and 16 bar, initial temperatures between 300 K and 800 K and residual gas fractions up to 30 vol%. These conditions are sufficient to cover the entire operating range of hydrogen fuelled spark-ignition engines.

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Graham Dixon-Lewis. 1 July 1922 — 5 August 2010

Biographical Memoirs of Fellows of the Royal Society ◽

10.1098/rsbm.2011.0024 ◽

2012 ◽

Vol 58 ◽

pp. 33-53

Author(s):

Derek Bradley

Keyword(s):

Mathematical Modelling ◽

Chemical Kinetics ◽

Input Data ◽

Laminar Flame ◽

Hydrogen Oxidation ◽

Turbulent Flames ◽

Flame Structures ◽

Kinetics Of ◽

The Way

Graham Dixon-Lewis was a physical chemist who pioneered both experimental and mathematical studies that revealed the nature of flames. His researches, based on what was known of the chemical kinetics of hydrogen oxidation, also showed the way forward for the mathematical modelling of laminar flame structures for other fuels. These models have proved invaluable in providing the input data also for the mathematical modelling of practical turbulent flames.

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

Journal of Engineering for Gas Turbines and Power ◽

10.1115/1.4007737 ◽

2013 ◽

Vol 135 (2) ◽

Cited By ~ 102

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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Ignition and Flame Speed Kinetics of Two Natural Gas Blends With High Levels of Heavier Hydrocarbons

Volume 3: Combustion, Fuels and Emissions, Parts A and B ◽

10.1115/gt2008-51344 ◽

2008 ◽

Cited By ~ 11

Author(s):

Gilles Bourque ◽

Darren Healy ◽

Henry Curran ◽

Christopher Zinner ◽

Danielle Kalitan ◽

...

Keyword(s):

High Pressure ◽

Chemical Kinetics ◽

Ignition Delay ◽

Laminar Flame ◽

Flame Speed ◽

Data Set ◽

Chemical Kinetic Model ◽

Fuel Blends ◽

Ignition Delay Times ◽

Delay Times

High-pressure experiments and chemical kinetics modeling were performed to generate a database and a chemical kinetic model that can characterize the combustion chemistry of methane-based fuel blends containing significant levels of heavy hydrocarbons (up to 37.5% by volume). Ignition delay times were measured in two different shock tubes and in a rapid compression machine at pressures up to 34 atm and temperatures from 740 to 1660 K. Laminar flame speeds were also measured at pressures up to 4 atm using a high-pressure vessel with optical access. Two different fuel blends containing ethane, propane, n-butane, and n-pentane added to methane were studied at equivalence ratios varying from lean (0.3) to rich (2.0). This paper represents the most comprehensive set of experimental ignition and laminar flame speed data available in the open literature for CH4/C2H6/C3H8/C4H10/C5H12 fuel blends with significant levels of C2+ hydrocarbons. Using these data, a detailed chemical kinetics model, based on current and recent work by the authors, was compiled and refined. The predictions of the model are very good over the entire range of ignition delay times, considering the fact that the data set is so thorough. Nonetheless, some improvements to the model can still be made with respect to ignition times at the lowest temperatures and for the laminar flame speeds at pressures above 1 atm and rich conditions.

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New Combustion Modelling Approach for Methane-Hydrogen Fueled Engines Using Machine Learning and Engine Virtualization

Energies ◽

10.3390/en14206732 ◽

2021 ◽

Vol 14 (20) ◽

pp. 6732

Author(s):

Santiago Molina ◽

Ricardo Novella ◽

Josep Gomez-Soriano ◽

Miguel Olcina-Girona

Keyword(s):

Climate Change ◽

Machine Learning ◽

Alternative Fuels ◽

Fossil Fuels ◽

Laminar Flame ◽

Negative Effects ◽

Model Framework ◽

Engine Model ◽

Combustion Modelling ◽

Modelling Approach

The achievement of a carbon-free emissions economy is one of the main goals to reduce climate change and its negative effects. Scientists and technological improvements have followed this trend, improving efficiency, and reducing carbon and other compounds that foment climate change. Since the main contributor of these emissions is transportation, detaching this sector from fossil fuels is a necessary step towards an environmentally friendly future. Therefore, an evaluation of alternative fuels will be needed to find a suitable replacement for traditional fossil-based fuels. In this scenario, hydrogen appears as a possible solution. However, the existence of the drawbacks associated with the application of H2-ICE redirects the solution to dual-fuel strategies, which consist of mixing different fuels, to reduce negative aspects of their separate use while enhancing the benefits. In this work, a new combustion modelling approach based on machine learning (ML) modeling is proposed for predicting the burning rate of different mixtures of methane (CH4) and hydrogen (H2). Laminar flame speed calculations have been performed to train the ML model, finding a faster way to obtain good results in comparison with actual models applied to SI engines in the virtual engine model framework.

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