An experimental and kinetic modeling study of the auto-ignition delay times of trimethyl phosphate-in-air mixtures
Organophosphorus compounds (OPCs) are known to be combustion inhibitors (CI), fire suppressants, or flame retardant molecules (FRMs) for polymers and as surrogates (simulants) for the disposal or thermal degradation of chemical war agents (CWAs). Despite a significant number of studies on the mechan...
| Main Authors: | , , , , , |
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| Format: | Article |
| Language: | English |
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Elsevier
2024-03-01
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| Series: | Applications in Energy and Combustion Science |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2666352X23001267 |
| _version_ | 1797277275490615296 |
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| author | Frederick Nii Ofei Bruce Ruining He Ren Xuan Bai Xin Yue Ma Yang Li |
| author_facet | Frederick Nii Ofei Bruce Ruining He Ren Xuan Bai Xin Yue Ma Yang Li |
| author_sort | Frederick Nii Ofei Bruce |
| collection | DOAJ |
| description | Organophosphorus compounds (OPCs) are known to be combustion inhibitors (CI), fire suppressants, or flame retardant molecules (FRMs) for polymers and as surrogates (simulants) for the disposal or thermal degradation of chemical war agents (CWAs). Despite a significant number of studies on the mechanism of their action, OPCs’ combustion chemistry is still insufficiently understood. There is a need for further understanding of their auto-ignition and oxidation characteristics at relevant conditions (high pressures and low temperatures). This study reports on new data on the autoignition delays of Trimethyl Phosphate (TMP)-in-air mixtures obtained from experiments performed on a high-pressure shock tube (HPST) at pressures of 5 and 10 bar in the initial temperature range from 1200 to 2200 K. An updated TMP kinetic model deduced from the Glaude et al. model for the thermal degradation of OPCs is also proposed for the estimation of the autoignition delays of the studied mixtures by incorporating new reaction pathways and corresponding rate constants estimation of some reactions involving TMP and some intermediate products of its degradation. The results indicate that the proposed model is in satisfactory agreement with all the investigated mixtures. |
| first_indexed | 2024-03-07T15:45:20Z |
| format | Article |
| id | doaj.art-4170a32629b34c49b4c590ae0a9036d1 |
| institution | Directory Open Access Journal |
| issn | 2666-352X |
| language | English |
| last_indexed | 2024-03-07T15:45:20Z |
| publishDate | 2024-03-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Applications in Energy and Combustion Science |
| spelling | doaj.art-4170a32629b34c49b4c590ae0a9036d12024-03-05T04:30:57ZengElsevierApplications in Energy and Combustion Science2666-352X2024-03-0117100237An experimental and kinetic modeling study of the auto-ignition delay times of trimethyl phosphate-in-air mixturesFrederick Nii Ofei Bruce0Ruining He1Ren Xuan2Bai Xin3Yue Ma4Yang Li5National Key Laboratory of Solid Rocket Propulsion, School of Astronautics, Northwestern Polytechnical University, Xi'an 710072, China; Science and Technology on Combustion, Internal Flow and Thermostructure Laboratory, School of Astronautics, Northwestern Polytechnical University, Xi'an 710072, China; Shenzhen Research Institute of Northwestern Polytechnical University, Shenzhen 518057, China; Department of Computational Chemistry, Nesvard Institute of Molecular Sciences, Accra, GhanaNational Key Laboratory of Solid Rocket Propulsion, School of Astronautics, Northwestern Polytechnical University, Xi'an 710072, China; Science and Technology on Combustion, Internal Flow and Thermostructure Laboratory, School of Astronautics, Northwestern Polytechnical University, Xi'an 710072, China; Shenzhen Research Institute of Northwestern Polytechnical University, Shenzhen 518057, ChinaNational Key Laboratory of Solid Rocket Propulsion, School of Astronautics, Northwestern Polytechnical University, Xi'an 710072, China; Science and Technology on Combustion, Internal Flow and Thermostructure Laboratory, School of Astronautics, Northwestern Polytechnical University, Xi'an 710072, China; Shenzhen Research Institute of Northwestern Polytechnical University, Shenzhen 518057, ChinaNational Key Laboratory of Solid Rocket Propulsion, School of Astronautics, Northwestern Polytechnical University, Xi'an 710072, China; Science and Technology on Combustion, Internal Flow and Thermostructure Laboratory, School of Astronautics, Northwestern Polytechnical University, Xi'an 710072, China; Shenzhen Research Institute of Northwestern Polytechnical University, Shenzhen 518057, ChinaState Key Laboratory of Solidification Processing, Center for Nano Energy Materials, School of Materials Science and Engineering, Shaanxi Joint Laboratory of Graphene, Northwestern Polytechnical University, Xi'an 710072, ChinaNational Key Laboratory of Solid Rocket Propulsion, School of Astronautics, Northwestern Polytechnical University, Xi'an 710072, China; Science and Technology on Combustion, Internal Flow and Thermostructure Laboratory, School of Astronautics, Northwestern Polytechnical University, Xi'an 710072, China; Shenzhen Research Institute of Northwestern Polytechnical University, Shenzhen 518057, China; Corresponding author at: National Key Laboratory of Solid Rocket Propulsion, School of Astronautics, Northwestern Polytechnical University, Xi'an 710072, China.Organophosphorus compounds (OPCs) are known to be combustion inhibitors (CI), fire suppressants, or flame retardant molecules (FRMs) for polymers and as surrogates (simulants) for the disposal or thermal degradation of chemical war agents (CWAs). Despite a significant number of studies on the mechanism of their action, OPCs’ combustion chemistry is still insufficiently understood. There is a need for further understanding of their auto-ignition and oxidation characteristics at relevant conditions (high pressures and low temperatures). This study reports on new data on the autoignition delays of Trimethyl Phosphate (TMP)-in-air mixtures obtained from experiments performed on a high-pressure shock tube (HPST) at pressures of 5 and 10 bar in the initial temperature range from 1200 to 2200 K. An updated TMP kinetic model deduced from the Glaude et al. model for the thermal degradation of OPCs is also proposed for the estimation of the autoignition delays of the studied mixtures by incorporating new reaction pathways and corresponding rate constants estimation of some reactions involving TMP and some intermediate products of its degradation. The results indicate that the proposed model is in satisfactory agreement with all the investigated mixtures.http://www.sciencedirect.com/science/article/pii/S2666352X23001267Trimethyl phosphateAuto-ignition delay timesHigh-pressure shock tubeChemical kinetic modelingFlame retardantsOrganophosphorus compounds |
| spellingShingle | Frederick Nii Ofei Bruce Ruining He Ren Xuan Bai Xin Yue Ma Yang Li An experimental and kinetic modeling study of the auto-ignition delay times of trimethyl phosphate-in-air mixtures Applications in Energy and Combustion Science Trimethyl phosphate Auto-ignition delay times High-pressure shock tube Chemical kinetic modeling Flame retardants Organophosphorus compounds |
| title | An experimental and kinetic modeling study of the auto-ignition delay times of trimethyl phosphate-in-air mixtures |
| title_full | An experimental and kinetic modeling study of the auto-ignition delay times of trimethyl phosphate-in-air mixtures |
| title_fullStr | An experimental and kinetic modeling study of the auto-ignition delay times of trimethyl phosphate-in-air mixtures |
| title_full_unstemmed | An experimental and kinetic modeling study of the auto-ignition delay times of trimethyl phosphate-in-air mixtures |
| title_short | An experimental and kinetic modeling study of the auto-ignition delay times of trimethyl phosphate-in-air mixtures |
| title_sort | experimental and kinetic modeling study of the auto ignition delay times of trimethyl phosphate in air mixtures |
| topic | Trimethyl phosphate Auto-ignition delay times High-pressure shock tube Chemical kinetic modeling Flame retardants Organophosphorus compounds |
| url | http://www.sciencedirect.com/science/article/pii/S2666352X23001267 |
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