Development of the Reduced Chemical Kinetic Mechanism for Combustion of H2/CO/C1–C4 Hydrocarbons

Sharma, Debojit; Mahapatra, Subhankar; Garnayak, Subrat; Arghode, Vaibhav K.; Bandopadhyay, Aditya; Dash, Sukanta Kumar; Reddy, V. Mahendra

doi:10.1021/acs.energyfuels.0c02968

Cited by 28 publications

(22 citation statements)

References 84 publications

(201 reference statements)

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“…The widely used AramcoMech mechanisms − have been updated and recently published as NUIGMech1.1, which has been comprehensively validated against a large database for combustion properties of C 0 –C 4 hydrocarbon and oxygenated hydrocarbon fuels. ,− However, its large size limits its applicability. Although a series of reduced mechanisms for small fuels were developed, − almost all of them were targeted for specific fuels or combustion conditions, limiting their applications as a core mechanism for the development of detailed mechanisms of large fuels. For this purpose, this work intends to develop multipurpose skeletal core combustion mechanisms for base fuels and validate their performance in the development of real fuels using the comprehensively validated NUIGMech 1.1 as the starting point.…”

Section: Introductionmentioning

confidence: 99%

Development of Multipurpose Skeletal Core Combustion Chemical Kinetic Mechanisms

et al. 2021

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Core combustion kinetic mechanisms for small C 0 −C 4 fuel molecules are not only of the utmost importance in understanding their individual combustion properties but are also the foundation for the development of kinetic models of real fuels. This brief communication intends to develop efficient skeletal core combustion mechanisms for the oxidation of C 0 −C 3 /C 4 fuels using the recently developed NUIGMech1.1 as the detailed mechanism. A combination of different skeletal mechanism reduction methods is employed to produce two skeletal mechanisms for C 0 −C 3 and C 0 −C 4 fuels, separately. The skeletal mechanisms have been validated by comparing against a wide range of combustion targets, and the maximum error in ignition delay time predictions is less than 10% for all of the targeted fuels. The C 0 −C 3 skeletal mechanism is also employed as the core mechanism in the development of a five-component skeletal mechanism for real gasoline. The developed skeletal mechanisms should represent a valuable resource for mechanism development and kinetic modeling within the combustion community.

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Section: Introductionmentioning

confidence: 99%

Development of Multipurpose Skeletal Core Combustion Chemical Kinetic Mechanisms

et al. 2021

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“…of species No. of reactions Reference GRI-Mech 3.0 53 325 46 Aramaco 3.0 589 3037 47 USC II 110 784 48 Curran et al, 113 710 49 San Diego 58 270 50 DRM 22 21 84 51 Glarborg et al 154 1397 52 USC reduced 50 373 53 FFCM_1 38 291 54 …”

Section: Numerical Modellingmentioning

confidence: 99%

Adaptability of different mechanisms and kinetic study of methane combustion in steam diluted environments

Mohapatra

Mohapatro

Pasha

et al. 2022

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The chemical kinetics of methane oxidation in a steam-diluted environment are studied in the present study. Various well-validated mechanisms for methane combustion are adopted and compared with experimental data. Ignition delay, laminar flame speed, and emissions for CH4 combustion with steam dilution are discussed. Cumulative relative error parameter was determined for all mechanisms considered in this study to evaluate the prediction level in quantifiable terms. Reaction pathways under no and steam-diluted environments are analyzed, and key elementary reactions and species are identified in these conditions. The analysis gives a relative idea of the applicability of some of the reduced mechanisms for the diluted steam conditions. This study aims to guide future computational fluid dynamics simulations to accurately predict combustion characteristics in these conditions. Computations of laminar flame speed from GRI-3.0, Aramco3.0, Curran, and San Diego mechanisms were the most precise under diluted steam conditions. Similarly, for the calculation of ignition delay of methane under the steam dilution, the Aramco mechanism and the Curran’s mechanism were able to predict the experimentally observed values most closely. Sensitivity study for the OH concentrations shows that the H-abstraction of methane from OH radicals has an opposing trend with dilution for Aramco and GRI-3.0 mechanism. On the other hand, CO and NO emissions were reduced significantly, with the dilution increased from 0 to 20%. The third-body effect of steam is observed to dominate the deviation observed between the detailed and reduced mechanism. For low operating pressure conditions, the GRI-3.0 mechanism gives an excellent prediction, whereas, for applications like gas turbines and furnaces, Aramco-3.0 and Curran mechanisms can be adopted to give good results. The San Diego mechanism can be chosen for low computational facility purposes as it shows very good predictions for ignition delay and laminar flame speed computations.

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“…For gas-phase kinetics, the normalized net rate of formation or production and consumption can be described using eqs and , where the term v mn represents the stoichiometric coefficient of the m th species and n th elementary reaction, q n represents the rate of reaction of the n th elementary reaction, R represents the total number of elementary reactions, and r mn p and r mn c represent the coefficient of production and contribution . Generally, sensitivity analysis is performed to identify the crucial reactions whose contribution plays a crucial role in the analysis, and it is calculated using the Jacobi matrix method. eq represents the normalized matrix of the local sensitivity coefficient ( s t ), where the term represents the sensitivity coefficient for the m th species and n th reaction rate; k n and c m represent the reaction rate constant and concentration of the n th reaction and m th species, respectively. , The premixed flame speed model is adopted to estimate the laminar flame speed using the adaptive grid meshing method. The number of grid points adopted to obtain a mesh-independent solution was found to be 900.…”

Section: Chemical Kinetic Modelingmentioning

confidence: 99%

“…represent the reaction rate constant and concentration of the nth reaction and mth species, respectively. 56,57 The premixed flame speed model is adopted to estimate the laminar flame speed using the adaptive grid meshing method. The number of grid points adopted to obtain a mesh-independent solution was found to be 900.…”

Section: Chemical Kinetic Modelingmentioning

confidence: 99%

Chemical Kinetic Modeling of the Autoignition Properties of Ammonia at Low–Intermediate Temperature and High Pressure using a Newly Proposed Reaction Mechanism

et al. 2021

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Global emissions can be significantly reduced with the use of zerocarbon emission fuels. Ammonia is now at the center of attention because of its promise as a carbon-free energy fuel. So, a detailed study on ammonia's combustion and emission characteristics is necessary, especially at low− intermediate temperature and high-pressure conditions. Very few reaction models are available for low−intermediate-temperature ammonia chemistry, and most of them could not show reasonable agreement with the experimental conditions. In the present work, a new ammonia oxidation reaction model has been proposed by referring to the previous available literature for low−intermediate temperature and high-pressure ammonia oxidation chemistry, and also a comprehensive chemical kinetic modeling for the autoignition characteristics and NO x emissions is performed for an ammonia/air mixture using the newly proposed mechanism. The newly proposed ammonia reaction model consists of 32 species and 259 reactions. The proposed mechanism has also been tested by performing the computational fluid dynamics (CFD) modeling for a premixed NH 3 /air mixture in a microflow reactor with varying wall temperature at equivalence ratios of 0.8, 1, and 1.2, and the model validation has been carried out by comparing the mole fraction profiles of species NH 3 , O 2 , and H 2 O with the available experimental results. The proposed reaction model was able to predict the formation of steady weak flames of the NH 3 /air premixed mixture within the computational domain. An excellent agreement is observed between the computational and experimental results for autoignition properties and CFD model validation using the newly proposed reaction model.

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Development of the Reduced Chemical Kinetic Mechanism for Combustion of H₂/CO/C₁–C₄ Hydrocarbons

Cited by 28 publications

References 84 publications

Development of Multipurpose Skeletal Core Combustion Chemical Kinetic Mechanisms

Development of Multipurpose Skeletal Core Combustion Chemical Kinetic Mechanisms

Adaptability of different mechanisms and kinetic study of methane combustion in steam diluted environments

Chemical Kinetic Modeling of the Autoignition Properties of Ammonia at Low–Intermediate Temperature and High Pressure using a Newly Proposed Reaction Mechanism

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