Thermal Sensitivity of CL20/DNB Co-crystal Research via Molecular Dynamics Simulations
- Corresponding author: Yang Zhen, heyuanhang@bit.edu.cn
Citation: Yang Zhen, Xue Yijiang, He Yuanhang. Thermal Sensitivity of CL20/DNB Co-crystal Research via Molecular Dynamics Simulations[J]. Acta Chimica Sinica, ;2016, 74(7): 612-619. doi: 10.6023/A16030141
Nielsen, A. T. US Appl. 07/253106, 1988.
Nielsen, A. T.; Chafin, A. P.; Christian, S. L.; Moore, D. W.; Nadler, M. P.; Nissan, R. A.; Vanderah, D. J.; Gilardi, R. D.; George, C. F.; Flippen-Anderson, J. L. Tetrahedron 1998, 54, 11793.
doi: 10.1016/S0040-4020(98)83040-8
Simpson, R. L.; Urtiew, P. A.; Ornellas, D. L.; Moody, G. L.; Scribner, K.; Hoffman, D. M. Propellants Explos. Pyrotech. 1997, 22, 249.
doi: 10.1002/(ISSN)1521-4087
Ordzhonikidze, O.; Pivkina, A.; Frolov, Y.; Muravyev, N.; Monogarob, K. J. Therm. Anal. Calorim. 2011, 105, 529.
doi: 10.1007/s10973-011-1562-1
Guo, C. Y.; Zhang, H. B.; Wang, X. C.; Sun, J. Mater. Rev. 2012, 26(10), 49 (in Chinese).
Zhang, C. Y.; Cao, Y. F.; Li, H. Z.; Zhou, Y.; Zhou, J. H.; Gao, T.; Zhang, H. W.; Yang, Z. W.; Jiang, G. CrystEngComm 2013, 15, 4003.
doi: 10.1039/c3ce40112j
Bolton, O.; Matzger, A. J. Angew. Chem. Int. Ed. 2011, 50, 8960.
doi: 10.1002/anie.v50.38
Yang, Z. W.; Zhang, Y. L.; Li, H. Z.; Zhou, X. Q.; Nie, F. D.; Li, J. S.; Huang, H. Chin. J. Energ. Mater. 2012, 20, 674 (in Chinese).
Bolton, O.; Simke, L. R.; Pagoria, P. E.; Matzger, A. J. Cryst. Growth Des. 2012, 12, 4311.
doi: 10.1021/cg3010882
Sun, T.; Liu, Q.; Xiao, J. J.; Zhao, F.; Xiao, H. M. Acta Chim. Sinica 2014, 72, 1036 (in Chinese).
doi: 10.6023/A14040295
Wang, Y. P.; Yang, Z. W.; Li, H. Z.; Zhang, Q.; Wang, J. H.; Liu, Y. C. Propellants Explos. Pyrotech. 2014, 39, 590.
doi: 10.1002/prep.201300146
Gong, X. B.; Sun, C. H.; Pang, S. P.; Zhang, J.; Li, Y. C.; Zhao, X. Q. Chinese J. Org. Chem. 2012, 32, 486 (in Chinese).
doi: 10.6023/cjoc1104225
Xu, X. J.; Xiao, J. J.; Huang, H.; Li, J. S.; Xiao, H. M. Sci. China Ser. B 2007, 50, 737.
Isayev, O.; Gorb, L.; Qasim, M.; Leszczynski, J. J. Phys. Chem. B 2008, 112, 11005.
doi: 10.1021/jp804765m
Byrd, E. F. C.; Scuseria, G. E.; Chabalowski, C. F. J. Phys. Chem. B 2004, 108, 13100.
doi: 10.1021/jp0486797
Xu, X. J.; Xiao, H. M.; Ju, X. H.; Gong, X. D. Chin. J. Org. Chem. 2005, 25, 536 (in Chinese).
Tian, Q.; Yan, G. Y.; Sun, G. G.; Huang, C. Q.; Xie, L.; Chen, B.; Huang, M.; Li, H. Z.; Liu, Y.; Wang, J. Cent. Eur. J. Energ. Mat. 2013, 10, 359.
Golofit, T.; Zyśk, K. J. Therm. Anal. Calorim. 2015, 119, 1931.
doi: 10.1007/s10973-015-4418-2
Liu, H.; Li, Q. K.; He, Y. H. Acta Phys. Sin. 2013, 62, 1 (in Chinese).
Liu, H.; Li, Q. K.; He, Y. H. Acta Phys. Sin. 2015, 64, 018201-1 (in Chinese).
Furman, D.; Kosloff, R.; Dubnikova, F.; Zybin, S. V.; Goddard, W. A. J. Am. Chem. Soc. 2014, 136, 4192.
doi: 10.1021/ja410020f
Cheng, T.; Jaramillo-Botero, A.; Goddard, W. A.; Sun, H. J. Am. Chem. Soc. 2014, 136, 9434.
doi: 10.1021/ja5037258
Yang, Z.; He, Y. H. Acta Phys.-Chim. Sin. 2016, 32, 921 (in Chinese).
Yang, Z.; Liu, H.; He, Y. H. Acta Phys. Chim. Sin. 2016, doi: 10.3866/PKU.WHXB201604293
doi: 10.3866/PKU.WHXB201604293
Diao, Z.; Zhao, Y.; Chen, B.; Duan, C. Acta Chim. Sinica 2012, 70, 2037 (in Chinese).
doi: 10.6023/A12070451
http://lammps.sandia.gov/ (accessed Mar. 21, 2016).
Gonzalez, A. C.; Larson, C. W.; McMilen, D. F.; Golden, D. M. J. Phys. Chem. 1985, 89, 4809.
doi: 10.1021/j100268a030
Fields, E.; Meyerson, S. J. Org. Chem. 1972, 37, 3861.
doi: 10.1021/jo00797a021
Fang, M.; Li, Z.; Fu, Y. Chinese J. Chem. 2008, 26, 1122.
doi: 10.1002/cjoc.v26:6
Rice, B. M.; Sahu, S.; Owens, F. L. J. Mol. Struct. (Theochem). 2002, 583(1-3), 69.
doi: 10.1016/S0166-1280(01)00782-5
Shao, J. X.; Cheng, X. L.; Yang, X. D. Struct. Chem. 2006, 17, 547.
doi: 10.1007/s11224-006-9106-1
Wang, G.; Gong, X.; Liu, Y.; Xiao, H. Chinese J. Chem. 2009, 27, 1669.
Turcotte, R.; Vachon, M.; Kwok, Q. S. M.; Wang, R.; Jone, D. E. G. Thermochim. Acta 2005, 433(1-2), 105.
doi: 10.1016/j.tca.2005.02.021
Nair, U. R.; Sivabalan, R.; Gore, G. M.; Geetha, M.; Asthana, S. N.; Singh, H. Combust. Explos. Shock Waves 2005, 41, 121.
doi: 10.1007/s10573-005-0014-2
Nedelko, V. V.; Chukanov; Raevskii, A. V.; Korsounskii, B. L.; Larikova, T. S.; Kolesova, O. I. Propellants Explos. Pyrotech. 2000, 25, 255.
doi: 10.1002/(ISSN)1521-4087
Meent, A.; Dittrich, B.; Johnas, S. K. J.; Thome, V.; Weckert, E. F. Acta Crystallogr. Sect. B: Struct. Sci. 2008, 64, 42.
doi: 10.1107/S0108768107055292
Wojcik, G.; Mossakowska, I.; Holband, J.; Bartkowiak, W. Acta Crystallogr. B 2002, 58, 998.
doi: 10.1107/S0108768102015033
Yingchun ZHANG , Yiwei SHI , Ruijie YANG , Xin WANG , Zhiguo SONG , Min WANG . Dual ligands manganese complexes based on benzene sulfonic acid and 2, 2′-bipyridine: Structure and catalytic properties and mechanism in Mannich reaction. Chinese Journal of Inorganic Chemistry, 2024, 40(8): 1501-1510. doi: 10.11862/CJIC.20240078
Xiaosong PU , Hangkai WU , Taohong LI , Huijuan LI , Shouqing LIU , Yuanbo HUANG , Xuemei LI . Adsorption performance and removal mechanism of Cd(Ⅱ) in water by magnesium modified carbon foam. Chinese Journal of Inorganic Chemistry, 2024, 40(8): 1537-1548. doi: 10.11862/CJIC.20240030
Chuanming GUO , Kaiyang ZHANG , Yun WU , Rui YAO , Qiang ZHAO , Jinping LI , Guang LIU . Performance of MnO2-0.39IrOx composite oxides for water oxidation reaction in acidic media. Chinese Journal of Inorganic Chemistry, 2024, 40(6): 1135-1142. doi: 10.11862/CJIC.20230459
Xingyang LI , Tianju LIU , Yang GAO , Dandan ZHANG , Yong ZHOU , Meng PAN . A superior methanol-to-propylene catalyst: Construction via synergistic regulation of pore structure and acidic property of high-silica ZSM-5 zeolite. Chinese Journal of Inorganic Chemistry, 2024, 40(7): 1279-1289. doi: 10.11862/CJIC.20240026
Jiaqi AN , Yunle LIU , Jianxuan SHANG , Yan GUO , Ce LIU , Fanlong ZENG , Anyang LI , Wenyuan WANG . Reactivity of extremely bulky silylaminogermylene chloride and bonding analysis of a cubic tetragermylene. Chinese Journal of Inorganic Chemistry, 2024, 40(8): 1511-1518. doi: 10.11862/CJIC.20240072
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
Endong YANG , Haoze TIAN , Ke ZHANG , Yongbing LOU . Efficient oxygen evolution reaction of CuCo2O4/NiFe-layered bimetallic hydroxide core-shell nanoflower sphere arrays. Chinese Journal of Inorganic Chemistry, 2024, 40(5): 930-940. doi: 10.11862/CJIC.20230369
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
Yang YANG , Pengcheng LI , Zhan SHU , Nengrong TU , Zonghua WANG . Plasmon-enhanced upconversion luminescence and application of molecular detection. Chinese Journal of Inorganic Chemistry, 2024, 40(5): 877-884. doi: 10.11862/CJIC.20230440
Yuhao SUN , Qingzhe DONG , Lei ZHAO , Xiaodan JIANG , Hailing GUO , Xianglong MENG , Yongmei GUO . Synthesis and antibacterial properties of silver-loaded sod-based zeolite. Chinese Journal of Inorganic Chemistry, 2024, 40(4): 761-770. doi: 10.11862/CJIC.20230169
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
Qingtang ZHANG , Xiaoyu WU , Zheng WANG , Xiaomei WANG . Performance of nano Li2FeSiO4/C cathode material co-doped by potassium and chlorine ions. Chinese Journal of Inorganic Chemistry, 2024, 40(9): 1689-1696. doi: 10.11862/CJIC.20240115
Junke LIU , Kungui ZHENG , Wenjing SUN , Gaoyang BAI , Guodong BAI , Zuwei YIN , Yao ZHOU , Juntao LI . Preparation of modified high-nickel layered cathode with LiAlO2/cyclopolyacrylonitrile dual-functional coating. Chinese Journal of Inorganic Chemistry, 2024, 40(8): 1461-1473. doi: 10.11862/CJIC.20240189
Shuanglin TIAN , Tinghong GAO , Yutao LIU , Qian CHEN , Quan XIE , Qingquan XIAO , Yongchao LIANG . First-principles study of adsorption of Cl2 and CO gas molecules by transition metal-doped g-GaN. Chinese Journal of Inorganic Chemistry, 2024, 40(6): 1189-1200. doi: 10.11862/CJIC.20230482
Peng ZHOU , Xiao CAI , Qingxiang MA , Xu LIU . Effects of Cu doping on the structure and optical properties of Au11(dppf)4Cl2 nanocluster. Chinese Journal of Inorganic Chemistry, 2024, 40(7): 1254-1260. doi: 10.11862/CJIC.20240047
Yan Cheng , Hua-Peng Ruan , Yan Peng , Longhe Li , Zhenqiang Xie , Lang Liu , Shiyong Zhang , Hengyun Ye , Zhao-Bo Hu . Magnetic, dielectric and luminescence synergetic switchable effects in molecular material [Et3NCH2Cl]2[MnBr4]. Chinese Chemical Letters, 2024, 35(4): 108554-. doi: 10.1016/j.cclet.2023.108554
Ziling Jiang , Shaoqing Chen , Chaochao Wei , Ziqi Zhang , Zhongkai Wu , Qiyue Luo , Liang Ming , Long Zhang , Chuang Yu . Enabling superior electrochemical performance of NCA cathode in Li5.5PS4.5Cl1.5-based solid-state batteries with a dual-electrolyte layer. Chinese Chemical Letters, 2024, 35(4): 108561-. doi: 10.1016/j.cclet.2023.108561
Cheng PENG , Jianwei WEI , Yating CHEN , Nan HU , Hui ZENG . First principles investigation about interference effects of electronic and optical properties of inorganic and lead-free perovskite Cs3Bi2X9 (X=Cl, Br, I). Chinese Journal of Inorganic Chemistry, 2024, 40(3): 555-560. doi: 10.11862/CJIC.20230282
The potential energy at t=0 ps is set to be zero. Illustrations are evolution of potential energy in 0~2 ps
Illustration is evolution of CL20 for CL20/DNB co-crystal and CL20 in 0~5 ps