Thermal Decomposition of Core–Shell-Structured RDX@AlH<sub>3</sub>, HMX@AlH<sub>3</sub>, and CL-20@AlH<sub>3</sub> Nanoparticles: Reactive Molecular Dynamics Simulations
The reactive molecular dynamics method was employed to examine the thermal decomposition process of aluminized hydride (AlH<sub>3</sub>) containing explosive nanoparticles with a core–shell structure under high temperature. The core was composed of the explosives RDX, HMX, and CL-20, whi...
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2024-11-01
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| author | Zijian Sun Lei Yang Hui Li Mengyun Mei Lixin Ye Jiake Fan Weihua Zhu |
| author_facet | Zijian Sun Lei Yang Hui Li Mengyun Mei Lixin Ye Jiake Fan Weihua Zhu |
| author_sort | Zijian Sun |
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| description | The reactive molecular dynamics method was employed to examine the thermal decomposition process of aluminized hydride (AlH<sub>3</sub>) containing explosive nanoparticles with a core–shell structure under high temperature. The core was composed of the explosives RDX, HMX, and CL-20, while the shell was composed of AlH<sub>3</sub>. It was demonstrated that the CL-20@AlH<sub>3</sub> NPs decomposed at a faster rate than the other NPs, and elevated temperatures could accelerate the initial decomposition of the explosive molecules. The incorporation of aluminized hydride shells did not change the initial decomposition mechanism of the three explosives. The yields of the main products (NO, NO<sub>2</sub>, N<sub>2</sub>, H<sub>2</sub>O, H<sub>2</sub>, and CO<sub>2</sub>) were investigated. There was a large number of solid aluminized clusters produced during the decomposition, mainly Al<sub>m</sub>O<sub>n</sub> and Al<sub>m</sub>C<sub>n</sub> clusters, together with Al<sub>m</sub>N<sub>n</sub> clusters dispersed in the Al<sub>m</sub>O<sub>n</sub> clusters. |
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| language | English |
| publishDate | 2024-11-01 |
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| spelling | doaj-art-c04297d61d714ffaaf990889cb6c7d592025-08-20T01:53:57ZengMDPI AGNanomaterials2079-49912024-11-011422185910.3390/nano14221859Thermal Decomposition of Core–Shell-Structured RDX@AlH<sub>3</sub>, HMX@AlH<sub>3</sub>, and CL-20@AlH<sub>3</sub> Nanoparticles: Reactive Molecular Dynamics SimulationsZijian Sun0Lei Yang1Hui Li2Mengyun Mei3Lixin Ye4Jiake Fan5Weihua Zhu6Institute for Computation in Molecular and Materials Science, School of Chemistry and Chemical Engineering, Nanjing University of Science and Technology, Nanjing 210094, ChinaInstitute for Computation in Molecular and Materials Science, School of Chemistry and Chemical Engineering, Nanjing University of Science and Technology, Nanjing 210094, ChinaInstitute for Computation in Molecular and Materials Science, School of Chemistry and Chemical Engineering, Nanjing University of Science and Technology, Nanjing 210094, ChinaInstitute for Computation in Molecular and Materials Science, School of Chemistry and Chemical Engineering, Nanjing University of Science and Technology, Nanjing 210094, ChinaInstitute for Computation in Molecular and Materials Science, School of Chemistry and Chemical Engineering, Nanjing University of Science and Technology, Nanjing 210094, ChinaInstitute for Computation in Molecular and Materials Science, School of Chemistry and Chemical Engineering, Nanjing University of Science and Technology, Nanjing 210094, ChinaInstitute for Computation in Molecular and Materials Science, School of Chemistry and Chemical Engineering, Nanjing University of Science and Technology, Nanjing 210094, ChinaThe reactive molecular dynamics method was employed to examine the thermal decomposition process of aluminized hydride (AlH<sub>3</sub>) containing explosive nanoparticles with a core–shell structure under high temperature. The core was composed of the explosives RDX, HMX, and CL-20, while the shell was composed of AlH<sub>3</sub>. It was demonstrated that the CL-20@AlH<sub>3</sub> NPs decomposed at a faster rate than the other NPs, and elevated temperatures could accelerate the initial decomposition of the explosive molecules. The incorporation of aluminized hydride shells did not change the initial decomposition mechanism of the three explosives. The yields of the main products (NO, NO<sub>2</sub>, N<sub>2</sub>, H<sub>2</sub>O, H<sub>2</sub>, and CO<sub>2</sub>) were investigated. There was a large number of solid aluminized clusters produced during the decomposition, mainly Al<sub>m</sub>O<sub>n</sub> and Al<sub>m</sub>C<sub>n</sub> clusters, together with Al<sub>m</sub>N<sub>n</sub> clusters dispersed in the Al<sub>m</sub>O<sub>n</sub> clusters.https://www.mdpi.com/2079-4991/14/22/1859reactive molecular dynamicscore–shell-structured aluminized hydride explosivemorphology evolutiondecomposition kineticsaluminized clusters |
| spellingShingle | Zijian Sun Lei Yang Hui Li Mengyun Mei Lixin Ye Jiake Fan Weihua Zhu Thermal Decomposition of Core–Shell-Structured RDX@AlH<sub>3</sub>, HMX@AlH<sub>3</sub>, and CL-20@AlH<sub>3</sub> Nanoparticles: Reactive Molecular Dynamics Simulations Nanomaterials reactive molecular dynamics core–shell-structured aluminized hydride explosive morphology evolution decomposition kinetics aluminized clusters |
| title | Thermal Decomposition of Core–Shell-Structured RDX@AlH<sub>3</sub>, HMX@AlH<sub>3</sub>, and CL-20@AlH<sub>3</sub> Nanoparticles: Reactive Molecular Dynamics Simulations |
| title_full | Thermal Decomposition of Core–Shell-Structured RDX@AlH<sub>3</sub>, HMX@AlH<sub>3</sub>, and CL-20@AlH<sub>3</sub> Nanoparticles: Reactive Molecular Dynamics Simulations |
| title_fullStr | Thermal Decomposition of Core–Shell-Structured RDX@AlH<sub>3</sub>, HMX@AlH<sub>3</sub>, and CL-20@AlH<sub>3</sub> Nanoparticles: Reactive Molecular Dynamics Simulations |
| title_full_unstemmed | Thermal Decomposition of Core–Shell-Structured RDX@AlH<sub>3</sub>, HMX@AlH<sub>3</sub>, and CL-20@AlH<sub>3</sub> Nanoparticles: Reactive Molecular Dynamics Simulations |
| title_short | Thermal Decomposition of Core–Shell-Structured RDX@AlH<sub>3</sub>, HMX@AlH<sub>3</sub>, and CL-20@AlH<sub>3</sub> Nanoparticles: Reactive Molecular Dynamics Simulations |
| title_sort | thermal decomposition of core shell structured rdx alh sub 3 sub hmx alh sub 3 sub and cl 20 alh sub 3 sub nanoparticles reactive molecular dynamics simulations |
| topic | reactive molecular dynamics core–shell-structured aluminized hydride explosive morphology evolution decomposition kinetics aluminized clusters |
| url | https://www.mdpi.com/2079-4991/14/22/1859 |
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