Carbon-rich Clusters and Graphite-like Structure Formation during Early Detonation of 2, 4, 6-Trinitrotoluene (TNT) via Molecular Dynamics Simulation
- Corresponding author: He Yuanhang, heyuanhang@bit.edu.cn
Citation: Zhang Yaping, Yang Zhen, Li Qikai, He Yuanhang. Carbon-rich Clusters and Graphite-like Structure Formation during Early Detonation of 2, 4, 6-Trinitrotoluene (TNT) via Molecular Dynamics Simulation[J]. Acta Chimica Sinica, ;2018, 76(7): 556-563. doi: 10.6023/A18040153
Greiner, N. R.; Phillips, D. S.; Johnson, J. D.; Volk, F. Nature 1988, 333, 440.
doi: 10.1038/333440a0
Yamada, K.; Sawaoka, A. B. Carbon 1994, 32, 665.
doi: 10.1016/0008-6223(94)90088-4
Chen, P.; Huang, F.; Yun, S. Carbon 2003, 41, 2093.
doi: 10.1016/S0008-6223(03)00229-X
Shaw, M. S.; Johnson, J. D. J. Appl. Phys. 1987, 62, 2080.
doi: 10.1063/1.339554
Van Thiel, M.; Ree, F. H. J. Appl. Phys. 1987, 62, 1761.
doi: 10.1063/1.339575
Viecelli, J. A.; Ree, F. H. J. Appl. Phys. 2000, 88, 683.
doi: 10.1063/1.373721
Zhang, L. Z.; Zybin, S. V.; Van Duin, A. C. T.; Dasgupta, S.; Goddard, W. A. Ⅲ. J. Phys. Chem. A 2009, 113, 10619.
van Duin, A. C. T.; Dasgupta, S.; Lorant, F.; Goddard, W. A. Ⅲ. J. Phys. Chem. A 2001, 105, 9396.
doi: 10.1021/jp004368u
Margherita, C.; Roberto, B.; Marco, P.; Gianni, C.; Vincenzo, S. J. Phys. Chem. B 2010, 114, 9420.
doi: 10.1021/jp1035508
Car, R.; Parrinello, M. Phys. Rev. Lett. 1985, 55, 2471.
doi: 10.1103/PhysRevLett.55.2471
Wen, Y. S.; Zhang, C. Y.; Xue, X. G.; Long, X. P. Phys. Chem. Chem. Phys. 2015, 17, 12013
doi: 10.1039/C5CP00006H
Zhang, C. Y.; Wen, Y. S.; Xue, X. G.; Liu, J.; Ma, Y.; He, X. D.; Long, X. P. J. Phys. Chem. C 2016, 120, 25237.
doi: 10.1021/acs.jpcc.6b08227
Naomi, R.; Barak, H.; Yehuda, Z.; David, F.; Sergey, V. Z.; Goddard, W. A. Ⅲ. J. Phys. Chem. C 2013, 117, 211043.
Yokan, N.; Kazuro, K. Carbon 1984, 22, 189.
doi: 10.1016/0008-6223(84)90213-6
Mironov, E. V.; Petroy, E. A.; Korets, A. Y. Combust., Explos. Shock Waves 2004, 40, 473
doi: 10.1023/B:CESW.0000033571.82326.6a
Lu, L.; Zhu, Z. P.; Su, D. S.; Wang, D.; Liu, Z. Y.; Robert, S. Carbon 2004, 42, 361.
doi: 10.1016/j.carbon.2003.11.001
Liu, L. C.; Liu, Y.; Zybin, S. V.; Sun, H.; Goddard, W. A. Ⅲ. J. Phys. Chem. A 2011, 115, 11016.
doi: 10.1021/jp201599t
Steve, P. J. Comput. Phys. 1995, 117, 1.
doi: 10.1006/jcph.1995.1039
Hasan, M. A.; Sagar, A. P.; van Duin, A. C. T.; Ananth, Y. G. Parallel Computing 2012, 38, 245.
doi: 10.1016/j.parco.2011.08.005
Manaa, M. R.; Reed, E. J.; Laurence, E. F.; Nir, G. J. Am. Chem. Soc. 2009, 131, 5483.
doi: 10.1021/ja808196e
Wen, Y. S.; Xue, X. G.; Long, X. P.; Zhang, C. Y. J. Phys. Chem. A 2016, 120, 3929.
doi: 10.1021/acs.jpca.6b03795
Wen, C.; Sun, D. Y.; Li, X.; Guan, J. Q.; Liu, X. X.; Lin, Y. R.; Tang, S. Y.; Zhou, G.; Lin, J. D.; Jin, Z. H. Acta Physica Sinica 2004, 53, 1260.
Yang, Z.; Xue, Y. J.; He, Y. H. Acta Chim. Sinica 2016, 74, 612.
Liu, H.; Dong, X.; He, Y. H. Acta Phys.-Chim. Sinica 2014, 30, 232.
Carper, W. R.; Davis, L. P.; Extine, M. W. J. Phys. Chem. 1982, 86, 459.
doi: 10.1021/j100393a009
Kuklja, M. M.; Kunz, A. B. J. Phys. Chem. Solids 2001, 61, 35.
Qin, Y. M.; Lv, X. D.; Ning, J. P.; Zhang, L. C.; Zhao, C. L.; He, P. N.; Bogaerts, A.; Gou, F. J. Mater. Rev. 2009, 23, 257.
doi: 10.3321/j.issn:1005-023X.2009.z2.078
Limei CHEN , Mengfei ZHAO , Lin CHEN , Ding LI , Wei LI , Weiye HAN , Hongbin WANG . Preparation and performance of paraffin/alkali modified diatomite/expanded graphite composite phase change thermal storage material. Chinese Journal of Inorganic Chemistry, 2024, 40(3): 533-543. doi: 10.11862/CJIC.20230312
Huan LI , Shengyan WANG , Long Zhang , Yue CAO , Xiaohan YANG , Ziliang WANG , Wenjuan ZHU , Wenlei ZHU , Yang ZHOU . Growth mechanisms and application potentials of magic-size clusters of groups Ⅱ-Ⅵ semiconductors. Chinese Journal of Inorganic Chemistry, 2024, 40(8): 1425-1441. doi: 10.11862/CJIC.20240088
Laiying Zhang , Yinghuan Wu , Yazi Yu , Yecheng Xu , Haojie Zhang , Weitai Wu . Innovation and Practice of Polymer Chemistry Experiment Teaching for Non-Polymer Major Students of Chemistry: Taking the Synthesis, Solution Property, Optical Performance and Application of Thermo-Sensitive Polymers as an Example. University Chemistry, 2024, 39(4): 213-220. doi: 10.3866/PKU.DXHX202310126
Yueguang Chen , Wenqiang Sun . “Carbon” Adventures. University Chemistry, 2024, 39(9): 248-253. doi: 10.3866/PKU.DXHX202308074
Yunting Shang , Yue Dai , Jianxin Zhang , Nan Zhu , Yan Su . Something about RGO (Reduced Graphene Oxide). University Chemistry, 2024, 39(9): 273-278. doi: 10.3866/PKU.DXHX202306050
Zhihuan XU , Qing KANG , Yuzhen LONG , Qian YUAN , Cidong LIU , Xin LI , Genghuai TANG , Yuqing LIAO . Effect of graphene oxide concentration on the electrochemical properties of reduced graphene oxide/ZnS. Chinese Journal of Inorganic Chemistry, 2024, 40(7): 1329-1336. doi: 10.11862/CJIC.20230447
Lei Shu , Zimin Duan , Yushen Kang , Zijian Zhao , Hong Wang , Lihua Zhu , Hui Xiong , Nan Wang . An Exploration of the CO2-Involved Carbon Cycle World. University Chemistry, 2024, 39(5): 144-153. doi: 10.3866/PKU.DXHX202309084
Bing Yuan , Fengli Yu , Congxia Xie . Teaching Cases Design of Catalysis Courses for Emerging Engineering Education. University Chemistry, 2024, 39(3): 191-198. doi: 10.3866/PKU.DXHX202309032
Qian Shao , Jiajing Tan , Yongmei Chen , Jiyue Jing , Zhuo Wang . Exploration and Practice on the Management of Extracurricular Innovation Laboratories in Chemistry. University Chemistry, 2024, 39(4): 19-25. doi: 10.3866/PKU.DXHX202310119
Zhibei Qu , Changxin Wang , Lei Li , Jiaze Li , Jun Zhang . Organoid-on-a-Chip for Drug Screening and the Inherent Biochemistry Principles. University Chemistry, 2024, 39(7): 278-286. doi: 10.3866/PKU.DXHX202311039
Zongfei YANG , Xiaosen ZHAO , Jing LI , Wenchang ZHUANG . Research advances in heteropolyoxoniobates. Chinese Journal of Inorganic Chemistry, 2024, 40(3): 465-480. doi: 10.11862/CJIC.20230306
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
Zhenlin Zhou , Siyuan Chen , Yi Liu , Chengguo Hu , Faqiong Zhao . A New Program of Voltammetry Experiment Teaching Based on Laser-Scribed Graphene Electrode. University Chemistry, 2024, 39(2): 358-370. doi: 10.3866/PKU.DXHX202308049
Xinyu Zhu , Meili Pang . Application of Functional Group Addition Strategy in Organic Synthesis. University Chemistry, 2024, 39(3): 218-230. doi: 10.3866/PKU.DXHX202308106
Chunmei GUO , Weihan YIN , Jingyi SHI , Jianhang ZHAO , Ying CHEN , Quli FAN . Facile construction and peroxidase-like activity of single-atom platinum nanozyme. Chinese Journal of Inorganic Chemistry, 2024, 40(9): 1633-1639. doi: 10.11862/CJIC.20240162
Sunting Xuan , Hang Shen , Xin Wang . Discussion on the Current Situation and Strategies for Academic Master’s Education in Chemistry. University Chemistry, 2024, 39(6): 37-41. doi: 10.3866/PKU.DXHX202401013
Jinglun Wang , Hu Zhou , Baishu Zheng , Guobin Li , Ming Yue , Zhihua Zhou . Exploration and Practice of “Four Cooperations and Four Integrations” to Cultivate Innovative Talents in Chemical Materials in Local Colleges. University Chemistry, 2024, 39(7): 93-98. doi: 10.12461/PKU.DXHX202405013
Zeyu XU , Anlei DANG , Bihua DENG , Xiaoxin ZUO , Yu LU , Ping YANG , Wenzhu YIN . Evaluation of the efficacy of graphene oxide quantum dots as an ovalbumin delivery platform and adjuvant for immune enhancement. Chinese Journal of Inorganic Chemistry, 2024, 40(6): 1065-1078. doi: 10.11862/CJIC.20240099
Hao BAI , Weizhi JI , Jinyan CHEN , Hongji LI , Mingji LI . Preparation of Cu2O/Cu-vertical graphene microelectrode and detection of uric acid/electroencephalogram. Chinese Journal of Inorganic Chemistry, 2024, 40(7): 1309-1319. doi: 10.11862/CJIC.20240001
Zhengyu Zhou , Huiqin Yao , Youlin Wu , Teng Li , Noritatsu Tsubaki , Zhiliang Jin . Synergistic Effect of Cu-Graphdiyne/Transition Bimetallic Tungstate Formed S-Scheme Heterojunction for Enhanced Photocatalytic Hydrogen Evolution. Acta Physico-Chimica Sinica, 2024, 40(10): 2312010-. doi: 10.3866/PKU.WHXB202312010
Only carbon structures at (a) initial system, (b) T=3000 K, 50 ps, (c) 50 K/ps, 104 ps, (d) 10 K/ps, 270 ps; (e) graphite-like structures, (f~h) the details of graphite-like structures
The number of clusters is uniformly divided by 10
C, H, O, N are presented by grey, white, red and blue balls, respectively