Initial unimolecular decomposition of 3,4-bis(3-fluorodinitromethylfuroxan-4-yl) furoxan from quantum mechanics and ReaxFF molecular dynamics simulation
High-energy-density materials (HEDMs) have a wide range of applications in many usages. Recently synthesized 3,4-bis(3-fluorodinitromethylfuroxan-4-yl) furoxan (BFTF-1), composed of furoxan rings and fluorodinitromethyl groups, has shown advanced properties comparing to other existed HEDMs, such as...
| Main Authors: | , , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
KeAi Communications Co. Ltd.
2023-06-01
|
| Series: | FirePhysChem |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2667134422000682 |
| _version_ | 1797809066517463040 |
|---|---|
| author | Jianxin Li Panpan Heng Baoshan Wang Bozhou Wang Ning Liu Xiaocong Wang |
| author_facet | Jianxin Li Panpan Heng Baoshan Wang Bozhou Wang Ning Liu Xiaocong Wang |
| author_sort | Jianxin Li |
| collection | DOAJ |
| description | High-energy-density materials (HEDMs) have a wide range of applications in many usages. Recently synthesized 3,4-bis(3-fluorodinitromethylfuroxan-4-yl) furoxan (BFTF-1), composed of furoxan rings and fluorodinitromethyl groups, has shown advanced properties comparing to other existed HEDMs, such as density and enthalpy of formation. Understanding the decomposition mechanism for BFTF-1 could provide insights into future designs of HEDMs, and the initial decompositions are critical steps in the mechanism. In the present study, we employed quantum mechanics calculations and reactive molecular dynamics simulations to explore the initial decomposition steps. The electronic structural analysis and bond dissociation energy calculations suggested that the nitro moieties in the fluorodinitromethyl groups and the furoxan rings could begin the bond breaking process in BFTF-1. The reactive molecular dynamics simulation showed that the increase of the nitro moieties was concurrent with the decrease of BFTF-1, proving the nitro moieties were the first product for the decomposition of BFTF-1. The present study laid the ground for the theoretical understanding of decomposition mechanisms for BFTF-1 and shed light on further designs of advanced HEDMs. |
| first_indexed | 2024-03-13T06:47:01Z |
| format | Article |
| id | doaj.art-147d4edd42d645e68293b0be6925e10c |
| institution | Directory Open Access Journal |
| issn | 2667-1344 |
| language | English |
| last_indexed | 2024-03-13T06:47:01Z |
| publishDate | 2023-06-01 |
| publisher | KeAi Communications Co. Ltd. |
| record_format | Article |
| series | FirePhysChem |
| spelling | doaj.art-147d4edd42d645e68293b0be6925e10c2023-06-08T04:20:06ZengKeAi Communications Co. Ltd.FirePhysChem2667-13442023-06-0132149157Initial unimolecular decomposition of 3,4-bis(3-fluorodinitromethylfuroxan-4-yl) furoxan from quantum mechanics and ReaxFF molecular dynamics simulationJianxin Li0Panpan Heng1Baoshan Wang2Bozhou Wang3Ning Liu4Xiaocong Wang5Hubei Key Laboratory of Agricultural Bioinformatics, College of Informatics, Huazhong Agricultural University, Wuhan, Hubei 430070, ChinaCollege of Chemistry and Molecular Sciences, Wuhan University, Wuhan, Hubei 430072, ChinaCollege of Chemistry and Molecular Sciences, Wuhan University, Wuhan, Hubei 430072, ChinaXi'an Modern Chemistry Research Institute, Xi'an, Shanxi 710065, ChinaXi'an Modern Chemistry Research Institute, Xi'an, Shanxi 710065, ChinaHubei Key Laboratory of Agricultural Bioinformatics, College of Informatics, Huazhong Agricultural University, Wuhan, Hubei 430070, China; Corresponding author.High-energy-density materials (HEDMs) have a wide range of applications in many usages. Recently synthesized 3,4-bis(3-fluorodinitromethylfuroxan-4-yl) furoxan (BFTF-1), composed of furoxan rings and fluorodinitromethyl groups, has shown advanced properties comparing to other existed HEDMs, such as density and enthalpy of formation. Understanding the decomposition mechanism for BFTF-1 could provide insights into future designs of HEDMs, and the initial decompositions are critical steps in the mechanism. In the present study, we employed quantum mechanics calculations and reactive molecular dynamics simulations to explore the initial decomposition steps. The electronic structural analysis and bond dissociation energy calculations suggested that the nitro moieties in the fluorodinitromethyl groups and the furoxan rings could begin the bond breaking process in BFTF-1. The reactive molecular dynamics simulation showed that the increase of the nitro moieties was concurrent with the decrease of BFTF-1, proving the nitro moieties were the first product for the decomposition of BFTF-1. The present study laid the ground for the theoretical understanding of decomposition mechanisms for BFTF-1 and shed light on further designs of advanced HEDMs.http://www.sciencedirect.com/science/article/pii/S2667134422000682Thermal decompositionInitial stepsBFTF-1FluorodinitromethylFuroxan |
| spellingShingle | Jianxin Li Panpan Heng Baoshan Wang Bozhou Wang Ning Liu Xiaocong Wang Initial unimolecular decomposition of 3,4-bis(3-fluorodinitromethylfuroxan-4-yl) furoxan from quantum mechanics and ReaxFF molecular dynamics simulation FirePhysChem Thermal decomposition Initial steps BFTF-1 Fluorodinitromethyl Furoxan |
| title | Initial unimolecular decomposition of 3,4-bis(3-fluorodinitromethylfuroxan-4-yl) furoxan from quantum mechanics and ReaxFF molecular dynamics simulation |
| title_full | Initial unimolecular decomposition of 3,4-bis(3-fluorodinitromethylfuroxan-4-yl) furoxan from quantum mechanics and ReaxFF molecular dynamics simulation |
| title_fullStr | Initial unimolecular decomposition of 3,4-bis(3-fluorodinitromethylfuroxan-4-yl) furoxan from quantum mechanics and ReaxFF molecular dynamics simulation |
| title_full_unstemmed | Initial unimolecular decomposition of 3,4-bis(3-fluorodinitromethylfuroxan-4-yl) furoxan from quantum mechanics and ReaxFF molecular dynamics simulation |
| title_short | Initial unimolecular decomposition of 3,4-bis(3-fluorodinitromethylfuroxan-4-yl) furoxan from quantum mechanics and ReaxFF molecular dynamics simulation |
| title_sort | initial unimolecular decomposition of 3 4 bis 3 fluorodinitromethylfuroxan 4 yl furoxan from quantum mechanics and reaxff molecular dynamics simulation |
| topic | Thermal decomposition Initial steps BFTF-1 Fluorodinitromethyl Furoxan |
| url | http://www.sciencedirect.com/science/article/pii/S2667134422000682 |
| work_keys_str_mv | AT jianxinli initialunimoleculardecompositionof34bis3fluorodinitromethylfuroxan4ylfuroxanfromquantummechanicsandreaxffmoleculardynamicssimulation AT panpanheng initialunimoleculardecompositionof34bis3fluorodinitromethylfuroxan4ylfuroxanfromquantummechanicsandreaxffmoleculardynamicssimulation AT baoshanwang initialunimoleculardecompositionof34bis3fluorodinitromethylfuroxan4ylfuroxanfromquantummechanicsandreaxffmoleculardynamicssimulation AT bozhouwang initialunimoleculardecompositionof34bis3fluorodinitromethylfuroxan4ylfuroxanfromquantummechanicsandreaxffmoleculardynamicssimulation AT ningliu initialunimoleculardecompositionof34bis3fluorodinitromethylfuroxan4ylfuroxanfromquantummechanicsandreaxffmoleculardynamicssimulation AT xiaocongwang initialunimoleculardecompositionof34bis3fluorodinitromethylfuroxan4ylfuroxanfromquantummechanicsandreaxffmoleculardynamicssimulation |