Thermal decomposition of cocrystal BTF/TNB nanoparticles simulated using density functional tight-binding molecular dynamics
To understand the nano effect on the thermal decomposition of cocrystal explosives, this study simulated the initial decomposition of cocrystal BTF/TNB nanoparticles (NPs) with diameters of 2.2–3.0 nm at high temperatures of 2400–3000 K using density functional tight-binding molecular dynamics (DF...
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| Format: | Article |
| Language: | English |
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KeAi Communications Co. Ltd.
2022-12-01
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| Series: | Energetic Materials Frontiers |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2666647222000604 |
| _version_ | 1797936340509130752 |
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| author | Si-min Zhu Wei-hua Zhu |
| author_facet | Si-min Zhu Wei-hua Zhu |
| author_sort | Si-min Zhu |
| collection | DOAJ |
| description | To understand the nano effect on the thermal decomposition of cocrystal explosives, this study simulated the initial decomposition of cocrystal BTF/TNB nanoparticles (NPs) with diameters of 2.2–3.0 nm at high temperatures of 2400–3000 K using density functional tight-binding molecular dynamics (DFTB-MD) with dispersion corrections. As indicated by the simulation results, the volume expansion of the nanoparticles competed with its decomposition, and smaller nanoparticles promoted the diffusion of the molecules and products in the nanoparticles. Moreover, the nanoparticles had a higher decomposition rate at higher temperatures, and smaller nanoparticles were associated with a higher decomposition rate and weaker interactions between intermediates and lattice. The number of clusters first increased and then decreased during the decomposition of the nanoparticles. The results of this study may help in understanding the effects of temperature and particle size on the thermal decomposition mechanisms of cocrystal explosives. |
| first_indexed | 2024-04-10T18:29:19Z |
| format | Article |
| id | doaj.art-e271080589d5436b8b01b84a1046e3bc |
| institution | Directory Open Access Journal |
| issn | 2666-6472 |
| language | English |
| last_indexed | 2024-04-10T18:29:19Z |
| publishDate | 2022-12-01 |
| publisher | KeAi Communications Co. Ltd. |
| record_format | Article |
| series | Energetic Materials Frontiers |
| spelling | doaj.art-e271080589d5436b8b01b84a1046e3bc2023-02-02T04:50:26ZengKeAi Communications Co. Ltd.Energetic Materials Frontiers2666-64722022-12-0134283289Thermal decomposition of cocrystal BTF/TNB nanoparticles simulated using density functional tight-binding molecular dynamicsSi-min Zhu0Wei-hua Zhu1Institute for Computation in Molecular and Materials Science, School of Chemistry and Chemical Engineering, Nanjing University of Science and Technology, Nanjing, 210094, China; China Fire and Rescue Institute, Beijing, 102202, ChinaInstitute for Computation in Molecular and Materials Science, School of Chemistry and Chemical Engineering, Nanjing University of Science and Technology, Nanjing, 210094, China; Corresponding author.To understand the nano effect on the thermal decomposition of cocrystal explosives, this study simulated the initial decomposition of cocrystal BTF/TNB nanoparticles (NPs) with diameters of 2.2–3.0 nm at high temperatures of 2400–3000 K using density functional tight-binding molecular dynamics (DFTB-MD) with dispersion corrections. As indicated by the simulation results, the volume expansion of the nanoparticles competed with its decomposition, and smaller nanoparticles promoted the diffusion of the molecules and products in the nanoparticles. Moreover, the nanoparticles had a higher decomposition rate at higher temperatures, and smaller nanoparticles were associated with a higher decomposition rate and weaker interactions between intermediates and lattice. The number of clusters first increased and then decreased during the decomposition of the nanoparticles. The results of this study may help in understanding the effects of temperature and particle size on the thermal decomposition mechanisms of cocrystal explosives.http://www.sciencedirect.com/science/article/pii/S2666647222000604Cocrystal BTF/TNB nanoparticlesSurface energyInitial decompositionReaction kineticsCarbon clusters |
| spellingShingle | Si-min Zhu Wei-hua Zhu Thermal decomposition of cocrystal BTF/TNB nanoparticles simulated using density functional tight-binding molecular dynamics Energetic Materials Frontiers Cocrystal BTF/TNB nanoparticles Surface energy Initial decomposition Reaction kinetics Carbon clusters |
| title | Thermal decomposition of cocrystal BTF/TNB nanoparticles simulated using density functional tight-binding molecular dynamics |
| title_full | Thermal decomposition of cocrystal BTF/TNB nanoparticles simulated using density functional tight-binding molecular dynamics |
| title_fullStr | Thermal decomposition of cocrystal BTF/TNB nanoparticles simulated using density functional tight-binding molecular dynamics |
| title_full_unstemmed | Thermal decomposition of cocrystal BTF/TNB nanoparticles simulated using density functional tight-binding molecular dynamics |
| title_short | Thermal decomposition of cocrystal BTF/TNB nanoparticles simulated using density functional tight-binding molecular dynamics |
| title_sort | thermal decomposition of cocrystal btf tnb nanoparticles simulated using density functional tight binding molecular dynamics |
| topic | Cocrystal BTF/TNB nanoparticles Surface energy Initial decomposition Reaction kinetics Carbon clusters |
| url | http://www.sciencedirect.com/science/article/pii/S2666647222000604 |
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