Effect of Cocrystal Behavior on Sensitivity and Thermal Decomposition Mechanisms of CL-20/HMX via Molecular Dynamics Simulations

ES Materials & Manufacturing ◽

10.30919/esmm5f126 ◽

2018 ◽

Author(s):

Yizheng Fu ◽

◽

Penghui Zhao ◽

Luxia Yang ◽

Ruizheng Miao ◽

...

Keyword(s):

Molecular Dynamics ◽

Thermal Decomposition ◽

Molecular Dynamics Simulations ◽

Decomposition Mechanisms ◽

Dynamics Simulations

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Thermal decomposition mechanisms of the energetic benzotrifuroxan:1,3,3‐trinitroazetidine cocrystal using ab initio molecular dynamics simulations

Journal of the Chinese Chemical Society ◽

10.1002/jccs.201900169 ◽

2019 ◽

Vol 67 (2) ◽

pp. 218-226

Author(s):

Huimin Xie ◽

Weihua Zhu

Keyword(s):

Molecular Dynamics ◽

Thermal Decomposition ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Ab Initio Molecular Dynamics ◽

Decomposition Mechanisms ◽

Dynamics Simulations

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Investigation of kerogen thermal decomposition mechanisms and kinetics via ReaxFF molecular dynamics simulations

Journal of Molecular Modeling ◽

10.1007/s00894-021-04817-x ◽

2021 ◽

Vol 27 (7) ◽

Author(s):

Shide Hu

Keyword(s):

Molecular Dynamics ◽

Thermal Decomposition ◽

Molecular Dynamics Simulations ◽

Decomposition Mechanisms ◽

Dynamics Simulations

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Thermal decomposition mechanisms of LLM-105/HTPB plastic-bonded explosive: ReaxFF-lg molecular dynamics simulations

Journal of Energetic Materials ◽

10.1080/07370652.2021.1968071 ◽

2021 ◽

pp. 1-22

Author(s):

Qianhao Lan ◽

Honggang Zhang ◽

Yuxiang Ni ◽

Jie Chen ◽

Hongyan Wang

Keyword(s):

Molecular Dynamics ◽

Thermal Decomposition ◽

Molecular Dynamics Simulations ◽

Decomposition Mechanisms ◽

Dynamics Simulations

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Thermal decomposition mechanisms of benzotrifuroxan:2,4,6-trinitrotoluene cocrystal using quantum molecular dynamics simulations

Chemical Physics Letters ◽

10.1016/j.cplett.2021.138820 ◽

2021 ◽

pp. 138820

Author(s):

Jincheng Ji ◽

Weihua Zhu

Keyword(s):

Molecular Dynamics ◽

Thermal Decomposition ◽

Molecular Dynamics Simulations ◽

Quantum Molecular Dynamics ◽

Decomposition Mechanisms ◽

Dynamics Simulations

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Carbon Cluster Formation during Thermal Decomposition of Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine and 1,3,5-Triamino-2,4,6-trinitrobenzene High Explosives from ReaxFF Reactive Molecular Dynamics Simulations

The Journal of Physical Chemistry A ◽

10.1021/jp901353a ◽

2009 ◽

Vol 113 (40) ◽

pp. 10619-10640 ◽

Author(s):

Luzheng Zhang ◽

Sergey V. Zybin ◽

Adri C. T. van Duin ◽

Siddharth Dasgupta ◽

William A. Goddard ◽

...

Keyword(s):

Molecular Dynamics ◽

Thermal Decomposition ◽

Molecular Dynamics Simulations ◽

Cluster Formation ◽

Carbon Cluster ◽

High Explosives ◽

Reactive Molecular Dynamics ◽

Dynamics Simulations

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Thermal decomposition of FOX-7 studied by ab initio molecular dynamics simulations

Highlights in Theoretical Chemistry - Guosen Yan ◽

10.1007/978-3-662-47845-5_19 ◽

2014 ◽

pp. 165-175

Author(s):

Yang Liu ◽

Feng Li ◽

Huai Sun

Keyword(s):

Molecular Dynamics ◽

Thermal Decomposition ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Ab Initio Molecular Dynamics ◽

Dynamics Simulations

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Thermal Decomposition Mechanism of Nitroglycerin by ReaxFF Reactive Molecular Dynamics Simulations

Combustion Science and Technology ◽

10.1080/00102202.2019.1661999 ◽

2019 ◽

Vol 193 (3) ◽

pp. 470-484 ◽

Author(s):

Tao Zeng ◽

Rongjie Yang ◽

Jianmin Li ◽

Weiqiang Tang ◽

Dinghua Li

Keyword(s):

Molecular Dynamics ◽

Thermal Decomposition ◽

Molecular Dynamics Simulations ◽

Decomposition Mechanism ◽

Thermal Decomposition Mechanism ◽

Reactive Molecular Dynamics ◽

Dynamics Simulations

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Thermal Decomposition of Hydroxylammonium Nitrate: ReaxFF Training Set Development for Molecular Dynamics Simulations

AIAA Propulsion and Energy 2019 Forum ◽

10.2514/6.2019-4367 ◽

2019 ◽

Author(s):

Daniel D. Depew ◽

Joseph Wang ◽

Shehan Parmar ◽

Steven Chambreau ◽

Dmitry Bedrov ◽

...

Keyword(s):

Molecular Dynamics ◽

Thermal Decomposition ◽

Molecular Dynamics Simulations ◽

Training Set ◽

Hydroxylammonium Nitrate ◽

Dynamics Simulations

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Thermal Decomposition Mechanism of CL-20 at Different Temperatures by ReaxFF Reactive Molecular Dynamics Simulations

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.8b01256 ◽

2018 ◽

Vol 122 (16) ◽

pp. 3971-3979 ◽

Author(s):

Fuping Wang ◽

Lang Chen ◽

Deshen Geng ◽

Junying Wu ◽

Jianying Lu ◽

...

Keyword(s):

Molecular Dynamics ◽

Thermal Decomposition ◽

Molecular Dynamics Simulations ◽

Decomposition Mechanism ◽

Thermal Decomposition Mechanism ◽

Reactive Molecular Dynamics ◽

Different Temperatures ◽

Dynamics Simulations

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Catalytic behavior of hydrogen radicals in the thermal decomposition of crystalline furoxan: DFT-based molecular dynamics simulations

RSC Advances ◽

10.1039/c4ra04981k ◽

2014 ◽

Vol 4 (65) ◽

pp. 34454 ◽

Author(s):

Qiong Wu ◽

Weihua Zhu ◽

Heming Xiao

Keyword(s):

Molecular Dynamics ◽

Thermal Decomposition ◽

Molecular Dynamics Simulations ◽

Catalytic Behavior ◽

Dynamics Simulations ◽

Hydrogen Radicals

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