Understanding kinetic interactions between NOx and C2-C5 alkanes and alkenes: The rate rules and influences of H-atom abstractions by NO2 Article Swipe
Hongqing Wu
,
Ruoyue Tang
,
Xinrui Ren
,
Mingrui Wang
,
Guojie Liang
,
Haolong Li
,
Song Cheng
·
YOU?
·
· 2024
· Open Access
·
· DOI: https://doi.org/10.48550/arxiv.2408.15023
YOU?
·
· 2024
· Open Access
·
· DOI: https://doi.org/10.48550/arxiv.2408.15023
This study aims to reveal the important role and the respective rate rules of H atom abstractions by NO2 for better understanding NOX hydrocarbon interactions. To this end, H atom abstractions from C2 to C5 alkanes and alkenes 15 species by NO2, leading to the formation of three HNO2 isomers (TRANS HONO, HNO2, and CIS HONO) and their respective products 45 reactions, are first characterized through high-level quantum chemistry computation, where electronic structures, single point energies, C H bond dissociation energies and 1 D hindered rotor potentials are determined at DLPNO CCSD T cc pVDZ M06 2X 6 311 plus plus g(d,p). The rate coefficients for all studied reactions, over a temperature range from 298.15 to 2000 K, are computed using Transition State Theory with the Master Equation System Solver program. Comprehensive analysis of branching ratios elucidates the diversity and similarities between different species, HNO2 isomers, and abstraction site, from which accurate rate rules are determined. Incorporating the updated rate parameters into a detailed chemical kinetic model reveals the significant influences of this type of reaction on model prediction results, where the simulated ignition delay times are either prolonged or reduced, depending on the original rate parameters presented in the selected model. Sensitivity and flux analysis further highlight the critical role of this type of reaction in affecting system reactivity and reaction pathways, emphasizing the need for adequately representing these kinetics in existing chemistry models. This can now be sufficiently achieved for alkanes and alkenes through the results from this study.
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Metadata
- Type
- preprint
- Language
- en
- Landing Page
- http://arxiv.org/abs/2408.15023
- https://arxiv.org/pdf/2408.15023
- OA Status
- green
- Related Works
- 10
- OpenAlex ID
- https://openalex.org/W4402705082
All OpenAlex metadata
Raw OpenAlex JSON
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https://openalex.org/W4402705082Canonical identifier for this work in OpenAlex
- DOI
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https://doi.org/10.48550/arxiv.2408.15023Digital Object Identifier
- Title
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Understanding kinetic interactions between NOx and C2-C5 alkanes and alkenes: The rate rules and influences of H-atom abstractions by NO2Work title
- Type
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preprintOpenAlex work type
- Language
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enPrimary language
- Publication year
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2024Year of publication
- Publication date
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2024-08-27Full publication date if available
- Authors
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Hongqing Wu, Ruoyue Tang, Xinrui Ren, Mingrui Wang, Guojie Liang, Haolong Li, Song ChengList of authors in order
- Landing page
-
https://arxiv.org/abs/2408.15023Publisher landing page
- PDF URL
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https://arxiv.org/pdf/2408.15023Direct link to full text PDF
- Open access
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YesWhether a free full text is available
- OA status
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greenOpen access status per OpenAlex
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https://arxiv.org/pdf/2408.15023Direct OA link when available
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NOx, Kinetic energy, Chemistry, Atom (system on chip), Photochemistry, Computational chemistry, Physical chemistry, Computer science, Physics, Combustion, Quantum mechanics, Embedded systemTop concepts (fields/topics) attached by OpenAlex
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0Total citation count in OpenAlex
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10Other works algorithmically related by OpenAlex
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| abstract_inverted_index.through | 65, 245 |
| abstract_inverted_index.updated | 158 |
| abstract_inverted_index.Equation | 127 |
| abstract_inverted_index.accurate | 151 |
| abstract_inverted_index.achieved | 240 |
| abstract_inverted_index.analysis | 132, 205 |
| abstract_inverted_index.chemical | 164 |
| abstract_inverted_index.computed | 119 |
| abstract_inverted_index.critical | 209 |
| abstract_inverted_index.detailed | 163 |
| abstract_inverted_index.energies | 80 |
| abstract_inverted_index.existing | 232 |
| abstract_inverted_index.hindered | 84 |
| abstract_inverted_index.ignition | 183 |
| abstract_inverted_index.isomers, | 145 |
| abstract_inverted_index.kinetics | 230 |
| abstract_inverted_index.original | 194 |
| abstract_inverted_index.products | 59 |
| abstract_inverted_index.program. | 130 |
| abstract_inverted_index.reaction | 175, 215, 221 |
| abstract_inverted_index.reduced, | 190 |
| abstract_inverted_index.results, | 179 |
| abstract_inverted_index.selected | 200 |
| abstract_inverted_index.species, | 143 |
| abstract_inverted_index.affecting | 217 |
| abstract_inverted_index.branching | 134 |
| abstract_inverted_index.chemistry | 68, 233 |
| abstract_inverted_index.depending | 191 |
| abstract_inverted_index.different | 142 |
| abstract_inverted_index.diversity | 138 |
| abstract_inverted_index.energies, | 75 |
| abstract_inverted_index.formation | 45 |
| abstract_inverted_index.highlight | 207 |
| abstract_inverted_index.important | 6 |
| abstract_inverted_index.pathways, | 222 |
| abstract_inverted_index.presented | 197 |
| abstract_inverted_index.prolonged | 188 |
| abstract_inverted_index.simulated | 182 |
| abstract_inverted_index.Transition | 121 |
| abstract_inverted_index.adequately | 227 |
| abstract_inverted_index.determined | 88 |
| abstract_inverted_index.electronic | 71 |
| abstract_inverted_index.elucidates | 136 |
| abstract_inverted_index.high-level | 66 |
| abstract_inverted_index.influences | 170 |
| abstract_inverted_index.parameters | 160, 196 |
| abstract_inverted_index.potentials | 86 |
| abstract_inverted_index.prediction | 178 |
| abstract_inverted_index.reactions, | 61, 108 |
| abstract_inverted_index.reactivity | 219 |
| abstract_inverted_index.respective | 10, 58 |
| abstract_inverted_index.Sensitivity | 202 |
| abstract_inverted_index.abstraction | 147 |
| abstract_inverted_index.determined. | 155 |
| abstract_inverted_index.emphasizing | 223 |
| abstract_inverted_index.hydrocarbon | 23 |
| abstract_inverted_index.significant | 169 |
| abstract_inverted_index.structures, | 72 |
| abstract_inverted_index.temperature | 111 |
| abstract_inverted_index.abstractions | 16, 30 |
| abstract_inverted_index.coefficients | 104 |
| abstract_inverted_index.computation, | 69 |
| abstract_inverted_index.dissociation | 79 |
| abstract_inverted_index.representing | 228 |
| abstract_inverted_index.similarities | 140 |
| abstract_inverted_index.sufficiently | 239 |
| abstract_inverted_index.Comprehensive | 131 |
| abstract_inverted_index.Incorporating | 156 |
| abstract_inverted_index.characterized | 64 |
| abstract_inverted_index.interactions. | 24 |
| abstract_inverted_index.understanding | 21 |
| cited_by_percentile_year | |
| countries_distinct_count | 0 |
| institutions_distinct_count | 7 |
| citation_normalized_percentile |