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Title: Effects of non-thermal termolecular chemistry on detonation development in hydrogen (H2) / methane (CH4) - air mixtures

Abstract

In combustion simulations, it is usually assumed that highly-energized collision complexes (either radical or stable species) formed in exothermic reactions are always under thermal equilibrium as they evolve through competing networks of reactions. However, in practical flames, non-trivial amounts of reactive radicals such as H, O and OH are present apart from O2. As a result, collisions of these reactive species with the energized collision complexes have been shown in recent studies to induce non-thermal reactivity. These studies have also demonstrated that such non-thermal reactions can be suitably represented in macroscopic kinetics models as chemically termolecular reactions. The present work was focused on identifying and quantifying the effects of including such reactions on the evolution of an initial deflagration front to a developing detonation in H2/CH4-air mixtures under boosted internal combustion (IC) engine conditions. Specifically, fully resolved simulations, with and without non-thermal reactivity, were performed for a constant volume reactor containing stoichiometric H2/CH4-air mixture. It was found that inclusion of termolecular chemistry resulted in a delayed onset of end-gas auto-ignition. Concurrently, the developing detonation intensity was observed to be significantly higher. Chemical explosive mode analysis (CEMA) was performed to identify the dominant species/reactions responsible for the observed variation in themore » results.« less

Authors:
; ; ; ; ;
Publication Date:
Research Org.:
Argonne National Lab. (ANL), Argonne, IL (United States)
Sponsoring Org.:
USDOE Office of Science - Office of Basic Energy Sciences - Chemical Sciences, Geosciences, and Biosciences Division; USDOE Exascale Computing Project
OSTI Identifier:
1788195
DOE Contract Number:  
AC02-06CH11357
Resource Type:
Conference
Resource Relation:
Conference: 12th U.S. National Combustion Meeting (Virtual), 05/24/21 - 05/26/21, College Station, TX, US
Country of Publication:
United States
Language:
English
Subject:
Detonation; Flame Speed; Flames; Nonequilibrium Kinetics; Termolecular reactions

Citation Formats

Desai, Swapnil S, Tao, Yujie, Sivaramakrishnan, Raghu, Wu, Yunchao, Lu, Tianfeng, and Chen, Jacqueline H. Effects of non-thermal termolecular chemistry on detonation development in hydrogen (H2) / methane (CH4) - air mixtures. United States: N. p., 2021. Web.
Desai, Swapnil S, Tao, Yujie, Sivaramakrishnan, Raghu, Wu, Yunchao, Lu, Tianfeng, & Chen, Jacqueline H. Effects of non-thermal termolecular chemistry on detonation development in hydrogen (H2) / methane (CH4) - air mixtures. United States.
Desai, Swapnil S, Tao, Yujie, Sivaramakrishnan, Raghu, Wu, Yunchao, Lu, Tianfeng, and Chen, Jacqueline H. 2021. "Effects of non-thermal termolecular chemistry on detonation development in hydrogen (H2) / methane (CH4) - air mixtures". United States.
@article{osti_1788195,
title = {Effects of non-thermal termolecular chemistry on detonation development in hydrogen (H2) / methane (CH4) - air mixtures},
author = {Desai, Swapnil S and Tao, Yujie and Sivaramakrishnan, Raghu and Wu, Yunchao and Lu, Tianfeng and Chen, Jacqueline H.},
abstractNote = {In combustion simulations, it is usually assumed that highly-energized collision complexes (either radical or stable species) formed in exothermic reactions are always under thermal equilibrium as they evolve through competing networks of reactions. However, in practical flames, non-trivial amounts of reactive radicals such as H, O and OH are present apart from O2. As a result, collisions of these reactive species with the energized collision complexes have been shown in recent studies to induce non-thermal reactivity. These studies have also demonstrated that such non-thermal reactions can be suitably represented in macroscopic kinetics models as chemically termolecular reactions. The present work was focused on identifying and quantifying the effects of including such reactions on the evolution of an initial deflagration front to a developing detonation in H2/CH4-air mixtures under boosted internal combustion (IC) engine conditions. Specifically, fully resolved simulations, with and without non-thermal reactivity, were performed for a constant volume reactor containing stoichiometric H2/CH4-air mixture. It was found that inclusion of termolecular chemistry resulted in a delayed onset of end-gas auto-ignition. Concurrently, the developing detonation intensity was observed to be significantly higher. Chemical explosive mode analysis (CEMA) was performed to identify the dominant species/reactions responsible for the observed variation in the results.},
doi = {},
url = {https://www.osti.gov/biblio/1788195}, journal = {},
number = ,
volume = ,
place = {United States},
year = {2021},
month = {5}
}

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