Citation:
YANG Zhen, HE Yuan-Hang. Pyrolysis of Octanitrocubane via Molecular Dynamics Simulations[J]. Acta Physico-Chimica Sinica,
;2016, 32(4): 921-928.
doi:
10.3866/PKU.WHXB201512251
-
As the requirements for the performance of high-energy-density materials increase, research to develop new types of high-energy-density materials has become highly heated recently. Octanitrocubane, by virtue of its superior performance, is one of the typical representatives of recently developed high-energy-density materials. However, there have been few studies on the thermal decomposition mechanism of octanitrocubane, even though they are essential to analyze the thermostability and sensitivity of octanitrocubane, as well as to achieve its efficient application. In this study, the initial pyrolysis process of condensed-phase octanitrocubane at high temperature was investigated using ReaxFF reactive molecular dynamics simulation. The results showed that it is the C-C bond of the octanitrocubane cage skeleton structure that breaks first, and then octanitrocubane cage skeleton structure is gradually destroyed, and the small molecules such as NO2 and O occur afterwards. The simulation identified three different damage pathways of the cage skeleton. The main products of octanitrocubane thermal decomposition at high temperature are NO2, O2, CO2, N2, NO3, NO, CNO, and CO, of which N2 and CO2 are the final products. The products that form depend on temperature.
-
Keywords:
- ReaxFF,
- Pyrolysis,
- Molecular dynamics,
- Octanitrocubane,
- Reaction mechanism
-
-
-
[1]
(1) Qiu, L.; Xu, X. J.; Xiao, H. M. Chin. J. Energy Mater. 2005, 13, 262. [邱玲, 许晓娟, 肖鹤鸣. 含能材料, 2005, 13, 262.]
-
[2]
(2) Zhang, J. Quantum Chemical Studies on the Structures and Properties of Organic Caged Energetic Compounds Including Polynitrocubanes. Ph. D. Dissertation, Nanjing University of Science and Technology, Nanjing, 2003. [张骥. 多硝基立方烷等有机笼状高能化合物结构和性能的量子化学研究[D]. 南京: 南京理工大学, 2003.]
-
[3]
(3) Ji, Y. P.;Wang, B. Z.; Zhang, Z. Z.; Lu, Q.; Zhu, C. H. Chin. J. Energy Mater. 2004, 12, 189. [姬月萍, 王伯周, 张志忠, 刘愆, 朱春华. 含能材料, 2004, 12, 189.]
-
[4]
(4) Eaton, P. E.; Cole, T.W., Jr. J. Am. Chem. Soc. 1964, 86, 3157. doi: 10.1021/ja01069a041
-
[5]
(5) Eaton, P. E.; Cole, T.W., Jr. J. Am. Chem. Soc. 1964, 86, 962. doi: 10.1021/ja01059a072
-
[6]
(6) Lukin, K.; Li, J. C.; Gilardi, R.; Eaton, P. E. Angew. Chem. Int. Edit. 1996, 35, 864. doi: 10.1002/anie.199608641
-
[7]
(7) Lukin, K.; Li, J. C.; Gilardi, R.; Eaton, P. E. Angew. Chem. Int. Edit. 1996, 35, 866. doi: 10.1002/anie.199608661
-
[8]
(8) Lukin, K. A.; Li, J. C.; Eaton, P. E.; Gilardi, R. J. Org. Chem. 1997, 62, 8490. doi: 10.1021/jo971308k
-
[9]
(9) Zhang, M. X.; Eaton, P. E.; Gilardi, R. Angew. Chem. Int. Edit. 2000, 39, 401. doi: 10.1002/(SICI)1521-3757(20000117)112: 2<422::AID-ANGE422>3.0.CO;2-2
-
[10]
(10) Richard, R. M.; Ball, D.W. J. Hazard. Mater. 2009, 164, 1595. doi: 10.1016/j.jhazmat.2008.09.078
-
[11]
(11) Richard, R. M.; Ball, D.W. J. Hazard. Mater. 2009, 164, 1552. doi: 10.1016/j.jhazmat.2008.08.057
-
[12]
(12) Peköz, R.; Erkoç, Ş. Comput. Mater. Sci. 2009, 46, 849. doi: 10.1016/j.commatsci.2009.04.020
-
[13]
(13) Chi, W. J.; Li, L. L.; Li, B. T.;Wu, H. S. J. Mol. Model. 2013, 19, 571. doi: 10.1007/s00894-012-1582-1
-
[14]
(14) Owens, F. J. J. Mol. Struct. 1999, 460, 137. doi: 10.1016/ S0166-1280(98)00312-1
-
[15]
(15) Chi, W.;Wang, X. Y.; Li, B. T.;Wu, H. S. J. Mol. Model. 2012, 18, 4217. doi: 10.1007/s00894-012-1430-3
-
[16]
(16) Li, J. S. Theor. Chem. Acc. 2009, 122, 101. doi: 10.1007/s00214-008-0489-5
-
[17]
(17) Liu, L. C.; Bai, C.; Sun, H.; Goddard, W. A., III. J. Phys. Chem. A 2011, 115, 4941. doi: 10.1021/jp110435p
-
[18]
(18) Zhan, J. H.;Wu, R. C.; Liu, X. X.; Gao, S. Q.; Xu, G. G. Fuel 2014, 134, 283. doi: 10.1016/j.fuel.2014.06.005
-
[19]
(19) Ghenoweth, K.; van Duin, A. C. T.; Dasgupta, S.; Goddard, W. A., III. J. Phys. Chem. A 2009, 113, 1740. doi: 10.1021/jp8081479
-
[20]
(20) Cheung, S.; Deng, W. Q.; van Duin, A. C. T.; Goddard, W. A., III. J. Phys. Chem. A 2005, 109, 851. doi: 10.1021/jp0460184
-
[21]
(21) Mueller, J. E.; van Duin, A. C. T.; Goddard, W. A., III. J. Phys. Chem. C 2010, 114, 4939. doi: 10.1021/la4006983
-
[22]
(22) Kim, S. Y.; Kumar, N.; Persson, P.; Sofo, J.; van Duin, A. C. T.; Kubicki, J. D. Langmuir 2013, 29, 7838. doi: 10.1021/la4006983
-
[23]
(23) Strachan, A.; Kober, E. M.; van Duin, A. C. T.; Oxgaard, J.; Goddard, W. A. J. Chem. Phys. 2005, 122, 54502. doi: 10.1063/1.1831277
-
[24]
(24) Liu, H.; Dong, X.; He, Y. H. Acta Phys. -Chim. Sin. 2014, 30, 232. [刘海, 董晓, 何远航. 物理化学学报, 2014, 30, 232.] doi: 10.3866/PKU.WHXB201312101
-
[25]
(25) Liu, H.; Li, Q. K.; He, Y. H. Acta Phys. Sin. 2013, 62, 1. [刘海, 李启楷, 何远航. 物理学报, 2013, 62, 1.] doi: 10.7498/aps.62.208202
-
[26]
(26) Zhou, T. T.; Huang, F. L. J. Phys. Chem. B 2011, 115, 278. doi: 10.1021/jp105805w
-
[27]
(27) http://lammps.sandia.gov/ (accessed Nov 16, 2015).
-
[1]
-
-
-
[1]
Shule Liu . Application of SPC/E Water Model in Molecular Dynamics Teaching Experiments. University Chemistry, 2024, 39(4): 338-342. doi: 10.3866/PKU.DXHX202310029
-
[2]
Ronghao Zhao , Yifan Liang , Mengyao Shi , Rongxiu Zhu , Dongju Zhang . Investigation into the Mechanism and Migratory Aptitude of Typical Pinacol Rearrangement Reactions: A Research-Oriented Computational Chemistry Experiment. University Chemistry, 2024, 39(4): 305-313. doi: 10.3866/PKU.DXHX202309101
-
[3]
Wentao Lin , Wenfeng Wang , Yaofeng Yuan , Chunfa Xu . Concerted Nucleophilic Aromatic Substitution Reactions. University Chemistry, 2024, 39(6): 226-230. doi: 10.3866/PKU.DXHX202310095
-
[4]
Hongting Yan , Aili Feng , Rongxiu Zhu , Lei Liu , Dongju Zhang . Reexamination of the Iodine-Catalyzed Chlorination Reaction of Chlorobenzene Using Computational Chemistry Methods. University Chemistry, 2025, 40(3): 16-22. doi: 10.12461/PKU.DXHX202403010
-
[5]
Aili Feng , Xin Lu , Peng Liu , Dongju Zhang . Computational Chemistry Study of Acid-Catalyzed Esterification Reactions between Carboxylic Acids and Alcohols. University Chemistry, 2025, 40(3): 92-99. doi: 10.12461/PKU.DXHX202405072
-
[6]
Ling Fan , Meili Pang , Yeyun Zhang , Yanmei Wang , Zhenfeng Shang . Quantum Chemistry Calculation Research on the Diels-Alder Reaction of Anthracene and Maleic Anhydride: Introduction to a Computational Chemistry Experiment. University Chemistry, 2024, 39(4): 133-139. doi: 10.3866/PKU.DXHX202309024
-
[7]
Xiaochen Zhang , Fei Yu , Jie Ma . 多角度数理模拟在电容去离子中的前沿应用. Acta Physico-Chimica Sinica, 2024, 40(11): 2311026-. doi: 10.3866/PKU.WHXB202311026
-
[8]
Jiabo Huang , Quanxin Li , Zhongyan Cao , Li Dang , Shaofei Ni . Elucidating the Mechanism of Beckmann Rearrangement Reaction Using Quantum Chemical Calculations. University Chemistry, 2025, 40(3): 153-159. doi: 10.12461/PKU.DXHX202405172
-
[9]
Peng YUE , Liyao SHI , Jinglei CUI , Huirong ZHANG , Yanxia GUO . Effects of Ce and Mn promoters on the selective oxidation of ammonia over V2O5/TiO2 catalyst. Chinese Journal of Inorganic Chemistry, 2025, 41(2): 293-307. doi: 10.11862/CJIC.20240210
-
[10]
Qian Huang , Zhaowei Li , Jianing Zhao , Ao Yu . Quantum Chemical Calculations Reveal the Details Below the Experimental Phenomenon. University Chemistry, 2024, 39(3): 395-400. doi: 10.3866/PKU.DXHX202309018
-
[11]
Yong Wang , Yingying Zhao , Boshun Wan . Analysis of Organic Questions in the 37th Chinese Chemistry Olympiad (Preliminary). University Chemistry, 2024, 39(11): 406-416. doi: 10.12461/PKU.DXHX202403009
-
[12]
Mingyang Men , Jinghua Wu , Gaozhan Liu , Jing Zhang , Nini Zhang , Xiayin Yao . 液相法制备硫化物固体电解质及其在全固态锂电池中的应用. Acta Physico-Chimica Sinica, 2025, 41(1): 2309019-. doi: 10.3866/PKU.WHXB202309019
-
[13]
Zihan Lin , Wanzhen Lin , Fa-Jie Chen . Electrochemical Modifications of Native Peptides. University Chemistry, 2025, 40(3): 318-327. doi: 10.12461/PKU.DXHX202406089
-
[14]
Yeyun Zhang , Ling Fan , Yanmei Wang , Zhenfeng Shang . Development and Application of Kinetic Reaction Flasks in Physical Chemistry Experimental Teaching. University Chemistry, 2024, 39(4): 100-106. doi: 10.3866/PKU.DXHX202308044
-
[15]
Xuzhen Wang , Xinkui Wang , Dongxu Tian , Wei Liu . Enhancing the Comprehensive Quality and Innovation Abilities of Graduate Students through a “Student-Centered, Dual Integration and Dual Drive” Teaching Model: A Case Study in the Course of Chemical Reaction Kinetics. University Chemistry, 2024, 39(6): 160-165. doi: 10.3866/PKU.DXHX202401074
-
[16]
Dexin Tan , Limin Liang , Baoyi Lv , Huiwen Guan , Haicheng Chen , Yanli Wang . Exploring Reverse Teaching Practices in Physical Chemistry Experiment Courses: A Case Study on Chemical Reaction Kinetics. University Chemistry, 2024, 39(11): 79-86. doi: 10.12461/PKU.DXHX202403048
-
[17]
Yiying Yang , Dongju Zhang . Elucidating the Concepts of Thermodynamic Control and Kinetic Control in Chemical Reactions through Theoretical Chemistry Calculations: A Computational Chemistry Experiment on the Diels-Alder Reaction. University Chemistry, 2024, 39(3): 327-335. doi: 10.3866/PKU.DXHX202309074
-
[18]
Shanghua Li , Malin Li , Xiwen Chi , Xin Yin , Zhaodi Luo , Jihong Yu . 基于高离子迁移动力学的取向ZnQ分子筛保护层实现高稳定水系锌金属负极的构筑. Acta Physico-Chimica Sinica, 2025, 41(1): 2309003-. doi: 10.3866/PKU.WHXB202309003
-
[19]
Yaling Chen . Basic Theory and Competitive Exam Analysis of Dynamic Isotope Effect. University Chemistry, 2024, 39(8): 403-410. doi: 10.3866/PKU.DXHX202311093
-
[20]
Heng Zhang . Determination of All Rate Constants in the Enzyme Catalyzed Reactions Based on Michaelis-Menten Mechanism. University Chemistry, 2024, 39(4): 395-400. doi: 10.3866/PKU.DXHX202310047
-
[1]
Metrics
- PDF Downloads(0)
- Abstract views(369)
- HTML views(57)