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231225s2021 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.26748
|2 doi
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|a pubmed24n1100.xml
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|a eng
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1 |
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|a Zhang, Jidong
|e verfasserin
|4 aut
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|a The role of electric field on decomposition of CL-20/HMX cocrystal
|b A reactive molecular dynamics study
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|c 2021
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
|b c
|2 rdamedia
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|a ƒa Online-Ressource
|b cr
|2 rdacarrier
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|a Date Revised 20.10.2021
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a © 2021 Wiley Periodicals LLC.
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|a Electric field can initiate decomposition or detonation of explosives, but underlying mechanism is unclear. Here, we performed ReaxFF molecular dynamics simulation for decomposition of a cocrystal, formed by 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (CL-20) and 1,3,5,7-tetranitro-1,3,5,7-tetrazacyclooctane (HMX), solely induced by electric field. A new analytical method was proposed to obtain detailed decomposition mechanism. Results show that electric fields play important roles in decomposition of CL-20/HMX cocrystal, such as heating the system and causing the explosive to decompose. Strong constant field makes CL-20 molecules in the cocrystal decompose at significantly lower temperature, which greatly increases sensitivity. This is ascribed to the distinct decomposition mechanism that CN bond rupture dominates the initial step of CL-20's decomposition. Contrarily, oscillating field has a stronger heating effect but weaker influence on sensitivity. Moreover, HMX exhibits desensitizing effect in CL-20/HMX cocrystal under electric field. These results enhance our understanding of sensitivity mechanism beyond mechanical stimuli in explosives
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|a Journal Article
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|a CL-20/HMX cocrystal
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4 |
|a electric field
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|a energetic material
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| 650 |
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4 |
|a reactive molecular dynamics
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| 700 |
1 |
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|a Guo, Wei
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 42(2021), 31 vom: 05. Dez., Seite 2202-2212
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
1 |
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|g volume:42
|g year:2021
|g number:31
|g day:05
|g month:12
|g pages:2202-2212
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| 856 |
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|u http://dx.doi.org/10.1002/jcc.26748
|3 Volltext
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