Kinetic modelling and reactivity of liquid nitromethane under detonation conditions
Abstract Liquid nitromethane (NM) may undergo detonation under accidental stimuli, making kinetic modeling crucial for assessing the safety risks associated with its detonation. This study employs first-principles molecular dynamics to investigate chemical behavior of nitromethane under high tempera...
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| Format: | Article |
| Language: | English |
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Nature Portfolio
2025-06-01
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| Series: | Communications Chemistry |
| Online Access: | https://doi.org/10.1038/s42004-025-01582-3 |
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| author | Teng Zhang Lang Chen Kun Yang Bin Zhang Tuo Yang Yao Long Jianying Lu Danyang Liu Jun Chen |
| author_facet | Teng Zhang Lang Chen Kun Yang Bin Zhang Tuo Yang Yao Long Jianying Lu Danyang Liu Jun Chen |
| author_sort | Teng Zhang |
| collection | DOAJ |
| description | Abstract Liquid nitromethane (NM) may undergo detonation under accidental stimuli, making kinetic modeling crucial for assessing the safety risks associated with its detonation. This study employs first-principles molecular dynamics to investigate chemical behavior of nitromethane under high temperature (>2000 K) and pressure (>1 GPa) conditions, revealing five previously unidentified intermediates (CH3NO2H, CH2NO2H, CH2NOH, CH2ONO2, NOCH2NO2) and establishing a nitromethane chemical kinetic model which include 543 elementary reactions and 79 species, which is successfully applied in the prediction of nitromethane detonation characteristics. The calculated detonation pressure (13.5 GPa) and reaction zone time (46 ns) are in agreement with the experimental values (11.5–12.0 GPa; 50–53 ns). We also uncover the delayed response mechanism in pure nitromethane detonation. The major pollutants, many CO (34.8%), and small amount of NH3 (1.7%), HCN (1.0%), etc. in nitromethane detonation products are found. These findings advance the fundamental understanding of nitromethane’s detonation reaction kinetics. |
| format | Article |
| id | doaj-art-4be842e43c644a6aa70a7fbc5ae71cab |
| institution | Kabale University |
| issn | 2399-3669 |
| language | English |
| publishDate | 2025-06-01 |
| publisher | Nature Portfolio |
| record_format | Article |
| series | Communications Chemistry |
| spelling | doaj-art-4be842e43c644a6aa70a7fbc5ae71cab2025-08-20T03:47:24ZengNature PortfolioCommunications Chemistry2399-36692025-06-018111510.1038/s42004-025-01582-3Kinetic modelling and reactivity of liquid nitromethane under detonation conditionsTeng Zhang0Lang Chen1Kun Yang2Bin Zhang3Tuo Yang4Yao Long5Jianying Lu6Danyang Liu7Jun Chen8Beijing Institute of TechnologyBeijing Institute of TechnologyBeijing Institute of TechnologyBeijing Institute of TechnologyBeijing Institute of TechnologyLaboratory of Computational Physics, Institute of Applied Physics and Computational MathematicsBeijing Institute of TechnologyBeijing Institute of TechnologyLaboratory of Computational Physics, Institute of Applied Physics and Computational MathematicsAbstract Liquid nitromethane (NM) may undergo detonation under accidental stimuli, making kinetic modeling crucial for assessing the safety risks associated with its detonation. This study employs first-principles molecular dynamics to investigate chemical behavior of nitromethane under high temperature (>2000 K) and pressure (>1 GPa) conditions, revealing five previously unidentified intermediates (CH3NO2H, CH2NO2H, CH2NOH, CH2ONO2, NOCH2NO2) and establishing a nitromethane chemical kinetic model which include 543 elementary reactions and 79 species, which is successfully applied in the prediction of nitromethane detonation characteristics. The calculated detonation pressure (13.5 GPa) and reaction zone time (46 ns) are in agreement with the experimental values (11.5–12.0 GPa; 50–53 ns). We also uncover the delayed response mechanism in pure nitromethane detonation. The major pollutants, many CO (34.8%), and small amount of NH3 (1.7%), HCN (1.0%), etc. in nitromethane detonation products are found. These findings advance the fundamental understanding of nitromethane’s detonation reaction kinetics.https://doi.org/10.1038/s42004-025-01582-3 |
| spellingShingle | Teng Zhang Lang Chen Kun Yang Bin Zhang Tuo Yang Yao Long Jianying Lu Danyang Liu Jun Chen Kinetic modelling and reactivity of liquid nitromethane under detonation conditions Communications Chemistry |
| title | Kinetic modelling and reactivity of liquid nitromethane under detonation conditions |
| title_full | Kinetic modelling and reactivity of liquid nitromethane under detonation conditions |
| title_fullStr | Kinetic modelling and reactivity of liquid nitromethane under detonation conditions |
| title_full_unstemmed | Kinetic modelling and reactivity of liquid nitromethane under detonation conditions |
| title_short | Kinetic modelling and reactivity of liquid nitromethane under detonation conditions |
| title_sort | kinetic modelling and reactivity of liquid nitromethane under detonation conditions |
| url | https://doi.org/10.1038/s42004-025-01582-3 |
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