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Journal of Energetic Materials Volume 37, 2019 - Issue 2
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Articles

Computational study of transition states for reaction path of energetic material TKX-50

Miao LiKey Laboratory of Green Chemical Process of Ministry of Education, Key Laboratory of Novel Reactor and Green Chemical Technology of Hubei Province, School of Chemical Engineering and Pharmacy, Wuhan Institute of Technology, Wuhan, ChinaView further author information
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Houyang ChenDepartment of Chemical and Biological Engineering, State University of New York at Buffalo, Buffalo, NY, USAView further author information
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Xingqing XiaoDepartment of Chemical and Biomolecular Engineering, North Carolina State University, Raleigh, NC, USAView further author information
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Li YangKey Laboratory of Green Chemical Process of Ministry of Education, Key Laboratory of Novel Reactor and Green Chemical Technology of Hubei Province, School of Chemical Engineering and Pharmacy, Wuhan Institute of Technology, Wuhan, ChinaCorrespondence[email protected]
ORCID Iconhttps://orcid.org/0000-0002-1951-4939View further author information
ORCID Icon,
Changjun PengSchool of Chemistry and Molecular Engineering, East China University of Science and Technology, Shanghai, ChinaView further author information
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Yuanhang QinKey Laboratory of Green Chemical Process of Ministry of Education, Key Laboratory of Novel Reactor and Green Chemical Technology of Hubei Province, School of Chemical Engineering and Pharmacy, Wuhan Institute of Technology, Wuhan, ChinaView further author information
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Tielin WangKey Laboratory of Green Chemical Process of Ministry of Education, Key Laboratory of Novel Reactor and Green Chemical Technology of Hubei Province, School of Chemical Engineering and Pharmacy, Wuhan Institute of Technology, Wuhan, ChinaView further author information
,
Wei SunKey Laboratory of Green Chemical Process of Ministry of Education, Key Laboratory of Novel Reactor and Green Chemical Technology of Hubei Province, School of Chemical Engineering and Pharmacy, Wuhan Institute of Technology, Wuhan, ChinaView further author information
&
Cunwen WangKey Laboratory of Green Chemical Process of Ministry of Education, Key Laboratory of Novel Reactor and Green Chemical Technology of Hubei Province, School of Chemical Engineering and Pharmacy, Wuhan Institute of Technology, Wuhan, ChinaView further author information
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Pages 240-250 | Published online: 21 Mar 2019

Citations (9)

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Huzeng Zong, Lei Xiao, Yanjun Hao, Xiangdong Gao, Wang Wang, Yanpeng Yang, Qiaoe Liu, Gazi Hao & Wei Jiang. (2023) The effect of micro-nano TKX-50 particle gradation on the properties of TNT based castable explosives. Journal of Energetic Materials 41:4, pages 465-482.
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Margarita A. Gimaldinova, Konstantin P. Katin, Konstantin S. Grishakov & Mikhail M. Maslov. (2020) Kinetic stability of nitrogen cubane inside the fullerene cage: Molecular dynamics study. Fullerenes, Nanotubes and Carbon Nanostructures 28:4, pages 304-308.
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Articles from other publishers (7)

Chunhai Yang, Xue Li, Ning Zhou, Huilong Dong, Xiuli Hu, Junxun Jin, Tao Huang & Jinhui Wang. (2023) Theoretical study on intra-molecule interactions in TKX-50. Physical Chemistry Chemical Physics 25:39, pages 26861-26877.
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Zihao Guo, Qiong Yu, Yucong Chen, Jie Liu, Tao Li, Yuhuang Peng & Wenbin Yi. (2023) Fluorine‐Containing Functional Group‐Based Energetic Materials. The Chemical Record 23:9.
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You Fu, Xijin Wang, Yao Zhu, Bin Xu, Zhitao Liu, Ling Chen & Xin Liao. (2022) Thermal characteristics of dihydroxylammonium 5,5′-bistetrazole-1,1′-diolate in contact with nitrocellulose/nitroglycerine under continuous heat flow. Arabian Journal of Chemistry 15:1, pages 103466.
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Thomas M. Klapötke. 2021. Materials Research and Applications. Materials Research and Applications 1 91 .
Yun-Dan Gan, Ding Wei, Fu-Sheng Liu, Bin Tang, Cheng-Lu Jiang & Qi-Jun Liu. (2020) The light/impact sensitive orientations of energetic material dihydroxyl ammonium 5,5′-bistetrazole-1,1′-diolate (TKX-50) from first-principles calculations. Results in Physics 17, pages 103164.
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Chen Yu, Li Yang, Houyang Chen, Yuanhang Qin, Tielin Wang, Wei Sun & Cunwen Wang. (2020) Microscale investigations of mechanical responses of TKX-50 based polymer bonded explosives using MD simulations. Computational Materials Science 172, pages 109287.
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Kannan Gajendran Balachandar & Arumugam Thangamani. (2020) Design of new energetic materials based on derivatives of 1,3,5-trinitrobenzenes: A theoretical and computational prediction of detonation properties, blast impulse and combustion parameters. Heliyon 6:1, pages e03163.
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