Taming of trinitromethyl-oxadiazole to access high density and high oxygen balance via a dual modulation strategy
Energetic compounds bearing the trinitromethyl group are garnering broad attraction as potential candidates for a new generation of high energy dense oxidizers. In this work, an effective dual modulation strategy involving both molecular isomerization and crystal morphology control was employed to d...
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KeAi Communications Co., Ltd.
2025-01-01
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| Series: | Defence Technology |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2214914724001636 |
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| author | Jinya Zhang Teng Fei Jingwei Meng Jinxiong Cai Lei Zhang Siping Pang Chunlin He |
| author_facet | Jinya Zhang Teng Fei Jingwei Meng Jinxiong Cai Lei Zhang Siping Pang Chunlin He |
| author_sort | Jinya Zhang |
| collection | DOAJ |
| description | Energetic compounds bearing the trinitromethyl group are garnering broad attraction as potential candidates for a new generation of high energy dense oxidizers. In this work, an effective dual modulation strategy involving both molecular isomerization and crystal morphology control was employed to design and optimize trinitromethyl-oxadiazole with improved comprehensive performance. Utilizing this dual strategy, 3,5-bis(trinitromethyl)-1,2,4-oxadiazole (3) was synthesized, resulting in the formation of two distinct crystal morphologies (needle and sheet) corresponding to two crystal forms (3-a and 3-b). Encouragingly, while maintaining ultra-high oxygen balance (21.73%), 3 achieves impressive densities (1.97–1.98 g/cm3). To our knowledge, the density of 1.98 g/cm3 for 3-a sets a new record among that of nitrogen-rich monocyclic compounds. Notably, practical crystal morphology prediction was creatively introduced to guide the experimental crystallization conditions of 3, increasing the impact sensitivity and friction sensitivity from 1 J to 80 N (3-a) to 10 J and 240 N (3-b), respectively. Additionally, the crystal structural analyses and theoretical calculations were conducted to elucidate the reasons of differences between 3-a and 3-b in density and stability. This work provides an efficient strategy to enhance performance of trinitromethyl derivatives, broadening the path and expanding the toolbox for energetic materials. |
| format | Article |
| id | doaj-art-ed586079cec84a19abdef0f9df488503 |
| institution | Kabale University |
| issn | 2214-9147 |
| language | English |
| publishDate | 2025-01-01 |
| publisher | KeAi Communications Co., Ltd. |
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| series | Defence Technology |
| spelling | doaj-art-ed586079cec84a19abdef0f9df4885032025-01-23T05:26:47ZengKeAi Communications Co., Ltd.Defence Technology2214-91472025-01-0143142149Taming of trinitromethyl-oxadiazole to access high density and high oxygen balance via a dual modulation strategyJinya Zhang0Teng Fei1Jingwei Meng2Jinxiong Cai3Lei Zhang4Siping Pang5Chunlin He6School of Materials Science & Engineering, Beijing Institute of Technology, Beijing 100081, China; Experimental Center of Advanced Materials, School of Materials Science & Engineering, Beijing Institute of Technology, Beijing 100081, ChinaSchool of Materials Science & Engineering, Beijing Institute of Technology, Beijing 100081, ChinaSchool of Materials Science & Engineering, Beijing Institute of Technology, Beijing 100081, China; Experimental Center of Advanced Materials, School of Materials Science & Engineering, Beijing Institute of Technology, Beijing 100081, ChinaSchool of Materials Science & Engineering, Beijing Institute of Technology, Beijing 100081, China; Experimental Center of Advanced Materials, School of Materials Science & Engineering, Beijing Institute of Technology, Beijing 100081, ChinaSchool of Materials Science & Engineering, Beijing Institute of Technology, Beijing 100081, China; Corresponding author.School of Materials Science & Engineering, Beijing Institute of Technology, Beijing 100081, China; Corresponding author.School of Materials Science & Engineering, Beijing Institute of Technology, Beijing 100081, China; Experimental Center of Advanced Materials, School of Materials Science & Engineering, Beijing Institute of Technology, Beijing 100081, China; Chongqing Innovation Center, Beijing Institute of Technology, Chongqing 401120, China; Corresponding author.Energetic compounds bearing the trinitromethyl group are garnering broad attraction as potential candidates for a new generation of high energy dense oxidizers. In this work, an effective dual modulation strategy involving both molecular isomerization and crystal morphology control was employed to design and optimize trinitromethyl-oxadiazole with improved comprehensive performance. Utilizing this dual strategy, 3,5-bis(trinitromethyl)-1,2,4-oxadiazole (3) was synthesized, resulting in the formation of two distinct crystal morphologies (needle and sheet) corresponding to two crystal forms (3-a and 3-b). Encouragingly, while maintaining ultra-high oxygen balance (21.73%), 3 achieves impressive densities (1.97–1.98 g/cm3). To our knowledge, the density of 1.98 g/cm3 for 3-a sets a new record among that of nitrogen-rich monocyclic compounds. Notably, practical crystal morphology prediction was creatively introduced to guide the experimental crystallization conditions of 3, increasing the impact sensitivity and friction sensitivity from 1 J to 80 N (3-a) to 10 J and 240 N (3-b), respectively. Additionally, the crystal structural analyses and theoretical calculations were conducted to elucidate the reasons of differences between 3-a and 3-b in density and stability. This work provides an efficient strategy to enhance performance of trinitromethyl derivatives, broadening the path and expanding the toolbox for energetic materials.http://www.sciencedirect.com/science/article/pii/S2214914724001636Energetic materialsHigh oxygen balanceHigh densityDual modulationTrinitromethyl group |
| spellingShingle | Jinya Zhang Teng Fei Jingwei Meng Jinxiong Cai Lei Zhang Siping Pang Chunlin He Taming of trinitromethyl-oxadiazole to access high density and high oxygen balance via a dual modulation strategy Defence Technology Energetic materials High oxygen balance High density Dual modulation Trinitromethyl group |
| title | Taming of trinitromethyl-oxadiazole to access high density and high oxygen balance via a dual modulation strategy |
| title_full | Taming of trinitromethyl-oxadiazole to access high density and high oxygen balance via a dual modulation strategy |
| title_fullStr | Taming of trinitromethyl-oxadiazole to access high density and high oxygen balance via a dual modulation strategy |
| title_full_unstemmed | Taming of trinitromethyl-oxadiazole to access high density and high oxygen balance via a dual modulation strategy |
| title_short | Taming of trinitromethyl-oxadiazole to access high density and high oxygen balance via a dual modulation strategy |
| title_sort | taming of trinitromethyl oxadiazole to access high density and high oxygen balance via a dual modulation strategy |
| topic | Energetic materials High oxygen balance High density Dual modulation Trinitromethyl group |
| url | http://www.sciencedirect.com/science/article/pii/S2214914724001636 |
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