Anisotropic shock response in oriented omnidirectional TATB supercells based on reactive molecular dynamics simulations
1,3,5-Triamino-2,4,6-trinitrobenzene (TATB) is a highly insensitive energetic material used in applications where extreme safety is required primarily. Ensuring the safe use of TATB as planned relies on research into intrinsic behavior under shock loading, which needs further investigation. Here, we...
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| Format: | Article |
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KeAi Communications Co. Ltd.
2024-12-01
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| Series: | Energetic Materials Frontiers |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2666647224000563 |
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| author | Guan-chen Dong Jia-lu Guan Ling-hua Tan Jing Lv Xiao-na Huang Guang-cheng Yang |
| author_facet | Guan-chen Dong Jia-lu Guan Ling-hua Tan Jing Lv Xiao-na Huang Guang-cheng Yang |
| author_sort | Guan-chen Dong |
| collection | DOAJ |
| description | 1,3,5-Triamino-2,4,6-trinitrobenzene (TATB) is a highly insensitive energetic material used in applications where extreme safety is required primarily. Ensuring the safe use of TATB as planned relies on research into intrinsic behavior under shock loading, which needs further investigation. Here, we study the shock response in oriented supercells of the highly anisotropic TATB based on reactive molecular dynamics simulations and multi-scale shock technique. Results demonstrate that the mechanical response primarily consists of adiabatic compression and plastic deformation. The system is more susceptible to be compressed rather than plastic deformed when shocked direction to the molecular layer at a 45° angle, resulting in the most obvious initial temperature increase. The chemical reaction pathways are similar in our simulations. Under shock loading, polymerization occurs first and then decomposition begins. However, the overall chemical kinetics response intensifies, as the angle between the shock direction and molecular layer decreases. Nonetheless, the rate of decomposition does not strictly correlate with shock direction. Moreover, clusters evolution shows different reactivity based on shock direction and velocity, which makes anisotropy weak at high shock velocity. |
| format | Article |
| id | doaj-art-03da88a5f3894c0088011478ec82f0b8 |
| institution | Kabale University |
| issn | 2666-6472 |
| language | English |
| publishDate | 2024-12-01 |
| publisher | KeAi Communications Co. Ltd. |
| record_format | Article |
| series | Energetic Materials Frontiers |
| spelling | doaj-art-03da88a5f3894c0088011478ec82f0b82025-01-21T04:13:21ZengKeAi Communications Co. Ltd.Energetic Materials Frontiers2666-64722024-12-0154318328Anisotropic shock response in oriented omnidirectional TATB supercells based on reactive molecular dynamics simulationsGuan-chen Dong0Jia-lu Guan1Ling-hua Tan2Jing Lv3Xiao-na Huang4Guang-cheng Yang5School of Chemical Engineering, Nanjing University of Science and Technology, Nanjing, 210094, China; National Special Superfine Powder Engineering Research Center, Nanjing University of Science and Technology, Nanjing, 210094, ChinaSchool of Chemical Engineering, Nanjing University of Science and Technology, Nanjing, 210094, China; National Special Superfine Powder Engineering Research Center, Nanjing University of Science and Technology, Nanjing, 210094, ChinaNational Special Superfine Powder Engineering Research Center, Nanjing University of Science and Technology, Nanjing, 210094, ChinaSchool of Chemical Engineering, Nanjing University of Science and Technology, Nanjing, 210094, China; National Special Superfine Powder Engineering Research Center, Nanjing University of Science and Technology, Nanjing, 210094, ChinaCollege of Power and Mechanical Engineering, Wuhan University, Wuhan, 430072, China; Corresponding author.School of Chemical Engineering, Nanjing University of Science and Technology, Nanjing, 210094, China; China Academy of Engineering Physics·Institute of Chemical Materials, Mianyang, 621900, China; Corresponding author. School of Chemical Engineering, Nanjing University of Science and Technology, Nanjing, 210094, China.1,3,5-Triamino-2,4,6-trinitrobenzene (TATB) is a highly insensitive energetic material used in applications where extreme safety is required primarily. Ensuring the safe use of TATB as planned relies on research into intrinsic behavior under shock loading, which needs further investigation. Here, we study the shock response in oriented supercells of the highly anisotropic TATB based on reactive molecular dynamics simulations and multi-scale shock technique. Results demonstrate that the mechanical response primarily consists of adiabatic compression and plastic deformation. The system is more susceptible to be compressed rather than plastic deformed when shocked direction to the molecular layer at a 45° angle, resulting in the most obvious initial temperature increase. The chemical reaction pathways are similar in our simulations. Under shock loading, polymerization occurs first and then decomposition begins. However, the overall chemical kinetics response intensifies, as the angle between the shock direction and molecular layer decreases. Nonetheless, the rate of decomposition does not strictly correlate with shock direction. Moreover, clusters evolution shows different reactivity based on shock direction and velocity, which makes anisotropy weak at high shock velocity.http://www.sciencedirect.com/science/article/pii/S2666647224000563Energetic materialsReactive molecular dynamicsMulti-scale shock techniqueAnisotropic responseInitial decomposition mechanisms |
| spellingShingle | Guan-chen Dong Jia-lu Guan Ling-hua Tan Jing Lv Xiao-na Huang Guang-cheng Yang Anisotropic shock response in oriented omnidirectional TATB supercells based on reactive molecular dynamics simulations Energetic Materials Frontiers Energetic materials Reactive molecular dynamics Multi-scale shock technique Anisotropic response Initial decomposition mechanisms |
| title | Anisotropic shock response in oriented omnidirectional TATB supercells based on reactive molecular dynamics simulations |
| title_full | Anisotropic shock response in oriented omnidirectional TATB supercells based on reactive molecular dynamics simulations |
| title_fullStr | Anisotropic shock response in oriented omnidirectional TATB supercells based on reactive molecular dynamics simulations |
| title_full_unstemmed | Anisotropic shock response in oriented omnidirectional TATB supercells based on reactive molecular dynamics simulations |
| title_short | Anisotropic shock response in oriented omnidirectional TATB supercells based on reactive molecular dynamics simulations |
| title_sort | anisotropic shock response in oriented omnidirectional tatb supercells based on reactive molecular dynamics simulations |
| topic | Energetic materials Reactive molecular dynamics Multi-scale shock technique Anisotropic response Initial decomposition mechanisms |
| url | http://www.sciencedirect.com/science/article/pii/S2666647224000563 |
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