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Ren, Chunxing, Liu, Han, Li, Xiaoxia, Guo, Li (2020) Decomposition mechanism scenarios of CL-20 co-crystals revealed by ReaxFF molecular dynamics: similarities and differences. Physical Chemistry Chemical Physics, 22 (5). 2827-2840 doi:10.1039/c9cp06102a

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Reference TypeJournal (article/letter/editorial)
TitleDecomposition mechanism scenarios of CL-20 co-crystals revealed by ReaxFF molecular dynamics: similarities and differences
JournalPhysical Chemistry Chemical Physics
AuthorsRen, ChunxingAuthor
Liu, HanAuthor
Li, XiaoxiaAuthor
Guo, LiAuthor
Year2020Volume22
Issue5
PublisherRoyal Society of Chemistry (RSC)
DOIdoi:10.1039/c9cp06102aSearch in ResearchGate
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Mindat Ref. ID4039341Long-form Identifiermindat:1:5:4039341:4
GUID0
Full ReferenceRen, Chunxing, Liu, Han, Li, Xiaoxia, Guo, Li (2020) Decomposition mechanism scenarios of CL-20 co-crystals revealed by ReaxFF molecular dynamics: similarities and differences. Physical Chemistry Chemical Physics, 22 (5). 2827-2840 doi:10.1039/c9cp06102a
Plain TextRen, Chunxing, Liu, Han, Li, Xiaoxia, Guo, Li (2020) Decomposition mechanism scenarios of CL-20 co-crystals revealed by ReaxFF molecular dynamics: similarities and differences. Physical Chemistry Chemical Physics, 22 (5). 2827-2840 doi:10.1039/c9cp06102a
In(2020) Physical Chemistry Chemical Physics Vol. 22 (5) Royal Society of Chemistry (RSC)

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Ren, Chunxing, Li, Xiaoxia, Guo, Li (2019) Chemical Insight on Decreased Sensitivity of CL-20/TNT Cocrystal Revealed by ReaxFF MD Simulations. Journal of Chemical Information and Modeling, 59 (5) 2079-2092 doi:10.1021/acs.jcim.8b00952
Yang, Shanwen, Li, Xiaoxia, Zheng, Mo, Ren, Chunxing, Guo, Li (2024) Generating a skeleton reaction network for reactions of large-scale ReaxFF MD pyrolysis simulations based on a machine learning predicted reaction class. Physical Chemistry Chemical Physics, 26 (6) 5649-5668 doi:10.1039/d3cp05935a
Zhang, Tingting, Li, Xiaoxia, Guo, Li (2017) Initial Reactivity of Linkages and Monomer Rings in Lignin Pyrolysis Revealed by ReaxFF Molecular Dynamics. Langmuir, 33. 11646-11657 doi:10.1021/acs.langmuir.7b02053
Wang, Fuping, Chen, Lang, Geng, Deshen, Lu, Jianying, Wu, Junying (2018) Effect of density on the thermal decomposition mechanism of ε-CL-20: a ReaxFF reactive molecular dynamics simulation study. Physical Chemistry Chemical Physics, 20 (35). 22600-22609 doi:10.1039/c8cp03010c
Han, Quanbing, Zhu, Weihua (2020) Effect of particle size on the thermal decomposition of nano ε-CL-20 by ReaxFF-lg molecular dynamics simulations. Chemical Physics Letters, 761. 138067pp. doi:10.1016/j.cplett.2020.138067
Wang, Fuping, Chen, Lang, Geng, Deshen, Lu, Jianying, Wu, Junying (2020) Chemical reactions of a CL-20 crystal under heat and shock determined by ReaxFF reactive molecular dynamics simulations. Physical Chemistry Chemical Physics, 22 (40) 23323-23332 doi:10.1039/d0cp02796k
Zheng, Mo, Wang, Ze, Li, Xiaoxia, Qiao, Xianjie, Song, Wenli, Guo, Li (2016) Initial reaction mechanisms of cellulose pyrolysis revealed by ReaxFF molecular dynamics. Fuel, 177. 130-141 doi:10.1016/j.fuel.2016.03.008
Li, Xinyu, Han, Yue, Qu, Jiajun, Chen, Qionghai, Wei, Yuan, Hou, Guanyi, Liu, Jun (2023) ReaxFF molecular dynamics simulation of the thermal decomposition reaction of bio-based polyester materials. Physical Chemistry Chemical Physics, 25 (13) 9445-9453 doi:10.1039/d2cp04799c
Huang, Xiaona, Zhao, Xuefeng, Long, Xinping, Dai, Xiaogan, Zhang, Kaili, Li, Ming, Guo, Feng, Qiao, Zhiqiang, Wen, Yushi (2020) Comparison study of carbon clusters formation during thermal decomposition of 1,3,5-triamino-2,4,6-trinitrobenzene and benzotrifuroxan: a ReaxFF based sequential molecular dynamics simulation. Physical Chemistry Chemical Physics, 22 (9). 5154-5162 doi:10.1039/c9cp05734j
Li, Yang, Li, JiaHao, Liu, BaiXin (2015) The atomistic mechanism of hcp-to-bcc martensitic transformation in the Ti–Nb system revealed by molecular dynamics simulations. Physical Chemistry Chemical Physics, 17 (6). 4184-4192 doi:10.1039/c4cp04894f
Liu, Yang, Li, Jun (2020) An accurate potential energy surface and ring polymer molecular dynamics study of the Cl + CH4 → HCl + CH3 reaction. Physical Chemistry Chemical Physics, 22 (1). 344-353 doi:10.1039/c9cp05693a
 
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