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Thermal Decomposition Mechanism of 1,3,5,7-Tetranitro-1,3,5,7-tetrazocane Accelerated by Nano-Aluminum Hydride (AlH(3)): ReaxFF-Lg Molecular Dynamics Simulation

[Image: see text] ReaxFF-low-gradient reactive force field with CHONAl parameters is used to simulate thermal decomposition of 1,3,5,7-tetranitro-1,3,5,7-tetrazocane (HMX) and AlH(3) composite. Perfect AlH(3) and surface-passivated AlH(3) particles were constructed to mix with HMX. The simulation re...

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Bibliografiska uppgifter
I publikationen:ACS Omega
Huvudupphovsmän: Zhao, Ying, Mei, Zheng, Zhao, Feng-Qi, Xu, Si-Yu, Ju, Xue-Hai
Materialtyp: Artigo
Språk:Inglês
Publicerad: American Chemical Society 2020
Länkar:https://ncbi.nlm.nih.gov/pmc/articles/PMC7495736/
https://ncbi.nlm.nih.gov/pubmed/32954170
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acsomega.0c02968
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