Molecular dynamics simulation on thermal decomposition mechanism of CL-20 with different polymorphs

Li Zhang; Lang Chen; Chen Wang; Jun Ying Wu

Molecular dynamics simulation on thermal decomposition mechanism of CL-20 with different polymorphs

Li Zhang, Lang Chen^*, Chen Wang, Jun Ying Wu

^*此作品的通讯作者

机电学院

Beijing Institute of Technology

科研成果: 期刊稿件 › 文章 › 同行评审

9 引用（Scopus）

摘要

The initial thermal decomposition pathways of the supercell structures of ε, β and γ modifications at different temperatures were studied by molecular dynamics simulations, using the ReaxFF force field, the NPT and NVT ensembles and the Berendsen methods. The results show that the initial pathway of different CL-20 polymorphs is only the N-NO₂ dissociation to forming ·NO₂ radical fragments, and the main thermal decomposition products are N₂, H₂O, CO, CO₂, NO₂, NO₃, HNO₂, HNO₃, N₂O₅, N₂O₂ and NO. The reaction rate constants of main products with the same modification increase with the increasing of temperature.

源语言	英语
页（从-至）	188-194
页数	7
期刊	Baozha Yu Chongji/Expolosion and Shock Waves
卷	34
期	2
出版状态	已出版 - 3月 2014

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Zhang, L., Chen, L., Wang, C., & Wu, J. Y. (2014). Molecular dynamics simulation on thermal decomposition mechanism of CL-20 with different polymorphs. Baozha Yu Chongji/Expolosion and Shock Waves, 34(2), 188-194.

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title = "Molecular dynamics simulation on thermal decomposition mechanism of CL-20 with different polymorphs",

abstract = "The initial thermal decomposition pathways of the supercell structures of ε, β and γ modifications at different temperatures were studied by molecular dynamics simulations, using the ReaxFF force field, the NPT and NVT ensembles and the Berendsen methods. The results show that the initial pathway of different CL-20 polymorphs is only the N-NO2 dissociation to forming ·NO2 radical fragments, and the main thermal decomposition products are N2, H2O, CO, CO2, NO2, NO3, HNO2, HNO3, N2O5, N2O2 and NO. The reaction rate constants of main products with the same modification increase with the increasing of temperature.",

keywords = "CL-20, Mechanics of explosion, Polymorphs, Reaction pathway, Reaction rate constants, Thermal decomposition",

author = "Li Zhang and Lang Chen and Chen Wang and Wu, {Jun Ying}",

year = "2014",

month = mar,

language = "English",

volume = "34",

pages = "188--194",

journal = "Baozha Yu Chongji/Expolosion and Shock Waves",

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TY - JOUR

T1 - Molecular dynamics simulation on thermal decomposition mechanism of CL-20 with different polymorphs

AU - Zhang, Li

AU - Chen, Lang

AU - Wang, Chen

AU - Wu, Jun Ying

PY - 2014/3

Y1 - 2014/3

N2 - The initial thermal decomposition pathways of the supercell structures of ε, β and γ modifications at different temperatures were studied by molecular dynamics simulations, using the ReaxFF force field, the NPT and NVT ensembles and the Berendsen methods. The results show that the initial pathway of different CL-20 polymorphs is only the N-NO2 dissociation to forming ·NO2 radical fragments, and the main thermal decomposition products are N2, H2O, CO, CO2, NO2, NO3, HNO2, HNO3, N2O5, N2O2 and NO. The reaction rate constants of main products with the same modification increase with the increasing of temperature.

AB - The initial thermal decomposition pathways of the supercell structures of ε, β and γ modifications at different temperatures were studied by molecular dynamics simulations, using the ReaxFF force field, the NPT and NVT ensembles and the Berendsen methods. The results show that the initial pathway of different CL-20 polymorphs is only the N-NO2 dissociation to forming ·NO2 radical fragments, and the main thermal decomposition products are N2, H2O, CO, CO2, NO2, NO3, HNO2, HNO3, N2O5, N2O2 and NO. The reaction rate constants of main products with the same modification increase with the increasing of temperature.

KW - CL-20

KW - Mechanics of explosion

KW - Polymorphs

KW - Reaction pathway

KW - Reaction rate constants

KW - Thermal decomposition

UR - http://www.scopus.com/inward/record.url?scp=84902594320&partnerID=8YFLogxK

M3 - Article

AN - SCOPUS:84902594320

SN - 1001-1455

VL - 34

SP - 188

EP - 194

JO - Baozha Yu Chongji/Expolosion and Shock Waves

JF - Baozha Yu Chongji/Expolosion and Shock Waves

IS - 2

ER -

Molecular dynamics simulation on thermal decomposition mechanism of CL-20 with different polymorphs

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