Citation: ZHANG Li, CHEN Lang, WANG Chen, WU Jun-Ying. Molecular Dynamics Study of the Effect of H₂O on the Thermal Decomposition of α Phase CL-20[J]. Acta Physico-Chimica Sinica, ;2013, 29(06): 1145-1153. doi: 10.3866/PKU.WHXB201303221 shu

Molecular Dynamics Study of the Effect of H₂O on the Thermal Decomposition of α Phase CL-20

1.
State Key Laboratory of Explosion Science and Technology, Beijing Institute of Technology, Beijing 100081, P. R. China

Received Date: 31 January 2013
Available Online: 22 March 2013

The response of the mechanisms of the α polymorph of CL-20 (α-CL-20) to high temperature is important for understanding the phenomenon of shock initiation, shock ignition, and detonation. The thermal decomposition of α-CL-20 hydrate and pure α-CL-20 were studied by ReaxFF reactive molecular dynamics simulations to obtain the time evolution of water molecules and the effect of H₂O on the mechanisms of CL-20 at high temperatures. It was determined that the initial decomposition mechanisms of CL-20 are not dependent on the presence of water, but the secondary reaction pathways are. At low temperatures (T<1500 K), there is no relationship between the H₂O, hydrate CL-20, and pure CL-20 systems, as the mechanism is only the dissociation of the N―NO₂ bond to form the NO₂ radical. At high temperatures (1500 K≤T≤2500 K), water molecules act as a reactant or form catalytic systems with NO₂ radical to form OH radical, leading to the formation of O₂, H₂O₂, and other products. Water molecules accelerate the secondary stage reaction of hydrate systems, leading to increased secondary reaction rates and number of NO₂ radicals in the CL-20 hydrate compared with the pure CL-20 system. At very high temperatures (T>2500 K), the dissociation of water molecules competes with the initial thermal decomposition pathway of CL-20, leading to a larger rate constant for the pure CL-20 than for the hydrate CL-20.
- CL-20,
- Water molecule,
- Thermal decomposition,
- Reaction pathway,
- Catalytic system,
- ReaxFF,
- Molecular dynamics
1. [1]
  
  (1) Nielsen, A. T.; Chafun, A. P.; Christian, S. L.; Moore, D.W.;Nadler, M. P.; Nissan, R. A.; Vanderah, D. J.; Gilardi, R. D.;George, C. F.; Flippen, J. L. Tetrahedron 1998, 54, 11793.
2. [2]
  (2) Li, J.; Brill, T. B. Propellants, Explosive, Pyrotechnics 2007, 32,326.
3. [3]
  (3) Tappan, B.; Brill, T. B. Propellants, Explosives, Pyrotechnics2003, 28, 223.
4. [4]
  (4) Simpson, R. L.; Urtiev, P. A.; Ornellas, D. L.; Moody, G. L.;Scribner, K. J.; Hoffman, D. M. Propellant, Explosives,Pyrotechnics 1997, 22, 249.
5. [5]
  (5) Okovytyy, S.; Kholod, Y.; Qasim, M.; Fredrickson, H.;Leszczynski, J. J. Phys. Chem. A 2005, 109, 2964. doi: 10.1021/jp045292v
6. [6]
  (6) Isayev, O.; rb, L.; Qasim, M.; Leszczynski, J. J. Phys. Chem.B 2008, 112, 11005. doi: 10.1021/jp804765m
7. [7]
  (7) Zhang, L.; Chen, L.;Wang, C.;Wu, J. Y. Chinese Journal ofExplosives & Propellants 2012, 35 (4), 5. [张力, 陈朗,王晨, 伍俊英. 火炸药学报, 2012, 35 (4), 5.]
8. [8]
  (8) van Duin, A. C. T.; Dasgupta, S.; Lorant, F. J. Phys. Chem. A2001, 105, 9396. doi: 10.1021/jp004368u
9. [9]
  (9) Han, S.; van Duin, A. C. T.; ddard,W. A., III; Strachan, A.J. Phys. Chem. B 2011, 115, 6534. doi: 10.1021/jp1104054
10. [10]
  (10) Rom, N.; Zybin, S. V.; van Duin, A. C. T.; ddard,W. A., III;Zeiri, Y.; Katz, G.; Kosloff, R. J. Phys. Chem. A 2011, 115,10181. doi: 10.1021/jp202059v
11. [11]
  (11) Guo, F.; Cheng, X.; Zhang, H. J. Phys. Chem. A 2012, 116,3514. doi: 10.1021/jp211914e
12. [12]
  (12) Strachan, A.; van Duin, A. C. T.; Chakraborty, D.; Dasgupta, S.; ddard,W. A., III. Phys. Rev. Lett. 2003, 91 (9), 098301. doi: 10.1103/PhysRevLett.91.098301
13. [13]
  (13) Strachan, A.; Kober, E.; van Duin, A. C. T.; Oxgaard, J.; ddard,W. A., III. J. Chem. Phys. 2005, 122, 54502.
14. [14]
  (14) Zhang, L. Z.; Zybin, S. V.; van Duin, A. C. T.; Dasgupta, S.; ddard,W. A., III. J. Phys. Chem. A 2009, 113, 10619. doi: 10.1021/jp901353a
15. [15]
  (15) Zhou, T. T.; Shi, Y. D.; Huang, F. L. Acta Phys. -Chim. Sin.2012, 28 (11), 2605. [周婷婷, 石一丁, 黄风雷. 物理化学学报, 2012, 28 (11), 2605.] doi: 10.3866/PKU.WHXB201208031
16. [16]
  (16) Zhou, T.; Huang, F. L. J. Phys. Chem. B 2011, 115, 278. doi: 10.1021/jp105805w
17. [17]
  (17) Budzine, J.; Thompson, A. P.; Zybin, S. V. J. Phys. Chem. B2009, 113, 13142. doi: 10.1021/jp9016695
18. [18]
  (18) Fu, X. C.; Shen,W. X.; Yao, T. Y.; Hou,W. H. PhysicalChemistry, 5th ed.; Higher Education Press: Beijing, 2007; pp154-484. [傅献彩, 沈文霞, 姚天扬, 侯文华. 物理化学. 第五版. 北京: 高等教育出版社, 2007: 154-484.]
19. [19]
  (19) Patil, D. G.; Brill, T. B. Combust. Flame 1991, 87, 145. doi: 10.1016/0010-2180(91)90164-7
20. [20]
  (20) Pace, M. D. J. Phys. Chem. 1991, 95, 5858. doi: 10.1021/j100168a028
21. [21]
  (21) Dong, L. M.; Li, X. D.; Yang, R. J. Acta Phys. -Chim. Sin. 2008,24 (6), 997. [董林茂, 李晓东, 杨荣杰. 物理化学学报, 2008,24 (6), 997.] doi: 10.3866/PKU.WHXB20080614
22. [22]
  (22) Nedelko, V. V.; Chukanov, N. V.; Raevski, A. V.; Korsounskii,B. L.; Larikova, T. S.; Kolesova, O. I.; Volk, F. Propellants,Explosives, Pyrotechnics 2000, 5, 255.
23. [23]
  (23) Shimojo, F.; Ohmura, S.; Kalia, R. K.; Nakano, A.; Vashishta, P.Phys. Rev. Lett. 2010, 104 (12), 126102. doi: 10.1103/PhysRevLett.104.126102
24. [24]
  (24) Ohmura, S.; Shimojo, F.; Kalia, R. K.; Kunaseth, M.; Nakano,A.; Vashishta, P. J. Chem. Phys. 2011, 134, 244702. doi: 10.1063/1.3602326
25. [25]
  (25) Wu, J. C.; Fried, L. E.; Yang, L. H; ldman, N.; Baste, S.Nature Chemistry 2009, 1, 57. doi: 10.1038/nchem.130
26. [26]
  (26) Chang, J.; Lian, P.;Wei, D. Q.; Chen, X. R.; Zhang, Q. M.; ng, Z. Z. Phys. Rev. Lett. 2010, 105 (18), 188302. doi: 10.1103/PhysRevLett.105.188302
1. [1]
  Zhuo WANG , Junshan ZHANG , Shaoyan YANG , Lingyan ZHOU , Yedi LI , Yuanpei LAN . Preparation and photocatalytic performance of CeO₂-reduced graphene oxide by thermal decomposition. Chinese Journal of Inorganic Chemistry, 2024, 40(9): 1708-1718. doi: 10.11862/CJIC.20240067
2. [2]
  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
3. [3]
  Jia Zhou . Constructing Potential Energy Surface of Water Molecule by Quantum Chemistry and Machine Learning: Introduction to a Comprehensive Computational Chemistry Experiment. University Chemistry, 2024, 39(3): 351-358. doi: 10.3866/PKU.DXHX202309060
4. [4]
  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
5. [5]
  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
6. [6]
  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
7. [7]
  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
8. [8]
  Bo YANG , Gongxuan LÜ , Jiantai MA . Nickel phosphide modified phosphorus doped gallium oxide for visible light photocatalytic water splitting to hydrogen. Chinese Journal of Inorganic Chemistry, 2024, 40(4): 736-750. doi: 10.11862/CJIC.20230346
9. [9]
  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
10. [10]
  You Wu , Chang Cheng , Kezhen Qi , Bei Cheng , Jianjun Zhang , Jiaguo Yu , Liuyang Zhang . ZnO/D-A共轭聚合物S型异质结高效光催化产H₂O₂及其电荷转移动力学研究. Acta Physico-Chimica Sinica, 2024, 40(11): 2406027-. doi: 10.3866/PKU.WHXB202406027
11. [11]
  Yan Li , Xinze Wang , Xue Yao , Shouyun Yu . Kinetic Resolution Enabled by Photoexcited Chiral Copper Complex-Mediated Alkene E→Z Isomerization: A Comprehensive Chemistry Experiment for Undergraduate Students. University Chemistry, 2024, 39(5): 1-10. doi: 10.3866/PKU.DXHX202309053
12. [12]
  Zhao Lu , Hu Lv , Qinzhuang Liu , Zhongliao Wang . Modulating NH₂ Lewis Basicity in CTF-NH₂ through Donor-Acceptor Groups for Optimizing Photocatalytic Water Splitting. Acta Physico-Chimica Sinica, 2024, 40(12): 2405005-. doi: 10.3866/PKU.WHXB202405005
13. [13]
  Tingyu Zhu , Hui Zhang , Wenwei Zhang . Exploration and Practice of Ideological and Political Education in the Course of Experiments on Chemical Functional Molecules: Synthesis and Catalytic Performance Study of Chiral Mn(III)Cl-Salen Complex. University Chemistry, 2024, 39(4): 75-80. doi: 10.3866/PKU.DXHX202311011
14. [14]
  Yang Xia , Kangyan Zhang , Heng Yang , Lijuan Shi , Qun Yi . 构建双通道路径增强iCOF/Bi₂O₃ S型异质结在纯水体系中光催化合成H₂O₂性能. Acta Physico-Chimica Sinica, 2024, 40(11): 2407012-. doi: 10.3866/PKU.WHXB202407012
15. [15]
  Yaling Chen . Basic Theory and Competitive Exam Analysis of Dynamic Isotope Effect. University Chemistry, 2024, 39(8): 403-410. doi: 10.3866/PKU.DXHX202311093
16. [16]
  Yang Lv , Yingping Jia , Yanhua Li , Hexiang Zhong , Xinping Wang . Integrating the Ideological Elements with the “Chemical Reaction Heat” Teaching. University Chemistry, 2024, 39(11): 44-51. doi: 10.12461/PKU.DXHX202402059
17. [17]
  Jinfu Ma , Hui Lu , Jiandong Wu , Zhongli Zou . Teaching Design of Electrochemical Principles Course Based on “Cognitive Laws”: Kinetics of Electron Transfer Steps. University Chemistry, 2024, 39(3): 174-177. doi: 10.3866/PKU.DXHX202309052
18. [18]
  Yue Wu , Jun Li , Bo Zhang , Yan Yang , Haibo Li , Xian-Xi Zhang . Research on Kinetic and Thermodynamic Transformations of Organic-Inorganic Hybrid Materials for Fluorescent Anti-Counterfeiting Application information: Introducing a Comprehensive Chemistry Experiment. University Chemistry, 2024, 39(6): 390-399. doi: 10.3866/PKU.DXHX202403028
19. [19]
  Yufang GAO , Nan HOU , Yaning LIANG , Ning LI , Yanting ZHANG , Zelong LI , Xiaofeng LI . Nano-thin layer MCM-22 zeolite: Synthesis and catalytic properties of trimethylbenzene isomerization reaction. Chinese Journal of Inorganic Chemistry, 2024, 40(6): 1079-1087. doi: 10.11862/CJIC.20240036
20. [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

Get Citation

PDF

XML

Metrics

PDF Downloads(818)
Abstract views(1010)
HTML views(17)

通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142

Molecular Dynamics Study of the Effect of H2O on the Thermal Decomposition of α Phase CL-20

Metrics

通讯作者: 陈斌, bchen63@163.com

Molecular Dynamics Study of the Effect of H₂O on the Thermal Decomposition of α Phase CL-20