Development of comprehensive kinetic models of ammonia/methanol ignition using Reaction Mechanism Generator (RMG)

Nadiri, Solmaz; Shu, Bo; Goldsmith, C. Franklin; Fernandes, Ravi X.

doi:10.1016/j.combustflame.2023.112710

Cited by 20 publications

(2 citation statements)

References 39 publications

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“…Ammonia (NH 3 ) is a hydrogen carrier, a carbon-free, and nitrogen-based fuel that produces water and nitrogen upon complete combustion. − However, the combustion characteristics of NH 3 are limited by difficult ignition and low laminar burning velocity (about 1/5 that of methane in the air), which limits its application in marine engines and gas turbines. , Natural gas (NG) is regarded as a promising alternative fuel for internal combustion engines due to its low-cost, abundant reserves . Ammonia–natural gas blends can achieve stable cocombustion in swirl combustors. , Moreover, blending methane (CH 4 ) (which is the main component of natural gas) improves the combustion and thermal efficiency of NH 3 and reduces both nitrogen oxides (NO x ) and carbon dioxide (CO 2 ) emissions …”

Section: Introductionmentioning

confidence: 99%

Ignition Delay Times and Chemical Reaction Kinetic Analysis for the Ammonia–Natural Gas Blends

Liu,

Zhou,

Zhang

et al. 2024

Energy Fuels

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The combustion characteristics of ammonia−natural gas (NH 3 − NG) blends are usually studied using ammonia−methane (NH 3 −CH 4 ) blends. However, the ignition characteristics of NH 3 −NG and NH 3 −CH 4 are different due to ethane (C 2 H 6 ) and propane (C 3 H 8 ) in NH 3 −NG. In the present study, a natural gas fuel model (96.73% CH 4 , 2.59% C 2 H 6 , and 0.68% C 3 H 8 in molar fraction) was constructed using the real composition of China natural gas to investigate the ignition delay times (IDTs) of NH 3 −NG. The IDTs of pure NH 3 , 50% NH 3 −50% CH 4 , 50% NH 3 −50% NG, and pure NG were measured experimentally using a high-pressure shock tube under an ignition pressure (P i ) of 10 bar, ignition temperatures (T i ) ranging from 1450 to 1900 K, and with 95% argon (Ar) dilution. The NUIG mechanism was selected for investigating chemical reaction kinetics. The IDTs for the fuels follow this order: 100% NH 3 > 50% NH 3 −50% CH 4 > 50% NH 3 −50% NG > 100% NG. At T i = 1600 and 1800 K, the IDTs for NH 3 −NG are 38.4 and 33.3% shorter than NH 3 −CH 4 , respectively. Adding C 2 H 6 and C 3 H 8 increases the CH 3 radical mole fraction during the first half of the ignition process (0−0.5 IDTs). During this stage, C 2 H 6 participates in the NH 2 → NH 3 transition via reaction C 2 H 6 + NH 2 ⇔ C 2 H 5 + NH 3 (R11); in the meantime, the C 3 H 8 is depleted through the reaction C 3 H 8 (+M) ⇔ C 2 H 5 + CH 3 (+M) (R9). During the second half of the ignition process (0.5−1.0 IDTs), the differences between NH 3 −CH 4 and NH 3 −NG become insignificant. C 2 H 6 and C 3 H 8 mainly affect the first half of the NH 3 −NG ignition process, resulting in shortened IDTs.

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Section: Introductionmentioning

confidence: 99%

Ignition Delay Times and Chemical Reaction Kinetic Analysis for the Ammonia–Natural Gas Blends

Liu,

Zhou,

Zhang

et al. 2024

Energy Fuels

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“…Dana et al [25] developed a model via the RMG to describe the pyrolysis and oxidation of nitrogenous species ethylamine with 79 species and 1771 reactions. Nadiri et al [26] used the RMG to generate a detailed chemical kinetic reaction mechanism for ammonia/methanol blends, which consist of thousands of reactions. In a postprocessing step, they reduced the number of species and reactions in the RMG-generated model for the feasible application of the model in numerical tools, such as computational fluid dynamics (CFD).…”

Section: Introductionmentioning

confidence: 99%

Automatic Extension of a Semi-Detailed Synthetic Fuel Reaction Mechanism

Schmidt,

Eberl,

Jacobs

et al. 2024

Energies

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To identify promising sustainable fuels, e.g., to select novel synthetic fuels with the greatest impact on minimizing global warming, new methods for rapid and economical technical fuel assessment are urgently needed. Here, numerical models that are capable of predicting technical key data quickly and without experimental setup are necessary. One method is the use of chemical kinetic models, which are able to predict the technical key parameters related to combustion behavior. For a rapid technical fuel assessment, these chemical kinetic models need to be validated for new fuel components and for different temperature and pressure ranges. This work presents a new approach to extend the existing semi-detailed chemical kinetic models. For the application of the approach, the semi-detailed reaction mechanism DLR Concise was selected and extended for the low temperature combustion modeling of n-heptane and isooctane. The open-source software reaction mechanism generator (RMG) was used for this extension. Furthermore, an optimization of the merged chemical kinetic model with the linear transformation model (linTM) was conducted in order to improve the reproducibility of ignition delay times. The improvement of the predictive performance of ignition delay times at low temperatures for both species was successfully demonstrated. Therefore, this approach can be used to quickly add new species or reaction pathways to an existing semi-detailed reaction mechanism to enable a model-based technical fuel assessment for the early identification of promising fuels.

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NH3/C2H6 and NH3/C2H5OH oxidation in a shock tube: Multi-speciation measurement, uncertainty analysis, and kinetic modeling

Li,

Zhu,

Karas

et al. 2024

Chemical Engineering Journal

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Development of comprehensive kinetic models of ammonia/methanol ignition using Reaction Mechanism Generator (RMG)

Cited by 20 publications

References 39 publications

Ignition Delay Times and Chemical Reaction Kinetic Analysis for the Ammonia–Natural Gas Blends

Ignition Delay Times and Chemical Reaction Kinetic Analysis for the Ammonia–Natural Gas Blends

Automatic Extension of a Semi-Detailed Synthetic Fuel Reaction Mechanism

NH3/C2H6 and NH3/C2H5OH oxidation in a shock tube: Multi-speciation measurement, uncertainty analysis, and kinetic modeling

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