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Developing a versatile detail mechanism for NH3 combustion

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Abstract

Ammonia (NH3) is a carbon-free fuel. Therefore, many researchers have proposed detailed mechanisms for NH3, yet the existing mechanisms have widely varied combinations of reactions and were validated using different experimental datasets. Thus, this study suggests developing a NH3 mechanism by exploring the vast reaction pool of the five existing mechanisms. Several reaction combinations from the reaction pool were tested to validate the experimental datasets. The developed mechanism showed the lowest mean squared error (MSE) among the referenced mechanisms for predicting the ignition delay times (IDT). Furthermore, the MSE of the laminar burning velocity (LBV) prediction was less than those of the three referenced mechanisms. Although the mechanism was developed by employing only NH3 fuel mixtures, the estimated IDT and LBV of NH3/H2 fuel mixtures showed low MSE. Analyses of many tested sample mechanisms revealed that the rate coefficients of NH3 combustion reactions should be further elucidated for enhanced prediction.

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Abbreviations

AEGL :

Acute exposure guideline levels

CDF :

Cumulative distribution function

DRGEP :

Directed relation graph with error propagation

EOC :

End of compression

ER :

Equivalence ratio

IDT :

Ignition delay time

JSFR :

Jet stirred flow reactor

LBV :

Laminar burning velocity

LFR :

Laminar flow reactor

LFS :

Laminar flame speed

MSE :

Mean squared error

NOx :

Oxides of nitrogen

PES :

Potential energy surface

QCT :

Quasi-classical theory

R :

Universal gas constant

RCM :

Rapid compression machine

RPMD :

Ring-polymer molecular dynamics

ST :

Shock tube

T :

Temperature

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Acknowledgments

This work was supported by the Korea Evaluation Institute of Industrial Technology (KEIT) and the Ministry of Trade, Industry, & Energy (MOTIE) of the Republic of Korea (No. RS-2022-00155547).

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Authors and Affiliations

  1. Department of Mechanical Engineering, Korea University, Seoul, 02841, Korea

    Serang Kwon & Seong-kyun Im

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  1. Serang Kwon
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Correspondence to Seong-kyun Im.

Additional information

Serang Kwon is a graduate student of the department of Mechanical Engineering, Korea University, Seoul, Korea. Her research interests include ammonia combustion, non-thermal plasma, waste-to-energy, and plastic reforming.

Seong-kyun Im is an Associate Professor of the Department of Mechanical Engineering, Korea University, Seoul, Korea. Prior to the current position, he was an Assistant Professor at the University of Notre Dame and Worcester Polytechnic Institute. He received his Ph.D. in Mechanical Engineering from Stanford University. His research interests include combustion, propulsion, chemical kinetics, plasma-assisted technologies.

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Kwon, S., Im, Sk. Developing a versatile detail mechanism for NH3 combustion. J Mech Sci Technol 38, 1585–1599 (2024). https://doi.org/10.1007/s12206-024-0249-z

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  • DOI: https://doi.org/10.1007/s12206-024-0249-z

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