[1]王金鹏,翟颠颠,马 鹏,等.外电场对HMX/DMI共晶感度影响的理论研究[J].火炸药学报,2020,43(2):133-138.[doi:10.14077/j.issn.1007-7812.201905022]
 WANG Jin-peng,ZHAI Dian-dian,MA Peng,et al.Theoretical Insight into the Effects of External Electric Field on Cocrystal HMX/DM[J].,2020,43(2):133-138.[doi:10.14077/j.issn.1007-7812.201905022]
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外电场对HMX/DMI共晶感度影响的理论研究

参考文献/References:

[1] 杭贵云, 余文力, 王涛, 等. 分子动力学法研究掺杂缺陷对 HMX/NQ 共晶炸药性能的影响[J]. 火炸药学报, 2019, 42(2): 145-151.
HANG Gui-yun, YU Wen-li, WANG Tao, et al. Investigating the effect of adulteration defect on the properties of HMX/NQ cocrystal explosive by molecular dynamics method[J]. Chinese Journal of Explosives & Propellants(Huozhayao Xuebao), 2019, 42(2): 145-151.
[2]MA Peng, PAN Yong, JIANG Jun-cheng, et al. A novel energetic perchlorate amine salt: synthesis, properties, and density functional theory calculation[J]. Journal of Energetic Materials, 2017, 35(4):1-15.
[3]DESPER J, WIJETHUNGA T K, AAKER?Y, et al. Crystal engineering of energetic materials: co-crystals of ethylenedinitramine(EDNA)with modified performance and improved chemical stability[J]. Chemistry, 2015, 21(31):308-319.
[4]LANDENBERGER K B, BOLTON O, MATZGER A J. Energetic- energetic cocrystals of diacetone diperoxide(DADP): dramatic and divergent sensitivity modifications via cocrystallization[J]. Journal of the American Chemical Society, 2015, 137(15):5074-5079.
[5]FENG Xiao-qin,CAO Duan-lin,CUI Jian-lan, et al. Synthesis and thermal decomposition mechanism of the energetic compound 3,5-dinitro-4-nitroxypyrazole[J]. Journal of Energetic Materials, 2016, 47:185-187.
[6]WEI Xian-feng,ZHANG An-bang, MA Yu,et al. Toward low-sensitive and high-energetic cocrystal III: thermodynamics of energetic–energetic cocrystal formation[J]. Crystengcomm, 2015, 17(47):9037-90.
[7]舒远杰,武宗凯,刘宁,等.晶形控制及形成共晶:含能材料改性研究的重要途径[J].火炸药学报,2015,38(5):1-9.
SHU Yuan-jie,WU Zong-kai,LIU Ning,et al.Crystal control and cocrystal formation:Important route of modification research of energetic materisl[J].Chinese Journal of Explosives & Propellants(Huo zha yao Xue bao),2015; 38(5):1-9.
[8]GALLAGHER H G, MILLER J C, SHEEN D B, et al. Mechanical properties of β-HMX[J]. Chemistry Central Journal, 2015, 9(1):22.
[9]PATEL R B, STEPANOV V, SWASZEK S, et al. Investigation of HMX‐based nanocomposites[J]. Propellants, Explosives, Pyrotechnics, 2015, 40(2):210-214.
[10]POLITZER P, MURRAY J S, LANE P. Computational determination of effects of electric fields upon “trigger linkages” of prototypical energetic molecules[J]. International Journal of Quantum Chemistry, 2010, 109(3):534-539.
[11]LI Yong-xiang, CHEN Shu-sen, REN Fu-de, et al. Theoretical insight into the influence of molecular ratio on the stability, mechanical property, solvent effect and cooperativity effect of HMX/DMI cocrystal explosive[J]. Chinese Journal of Structural Chemistry, 2017, 36(4): 562-574.
[12]LIN He, ZHU Shun-guan, LI Hong-zhen, et al. Synthesis, characterization, and DFT calculation of a novel HMX/DMI cocrystal Explosive[C]∥45th International Annual Conference of the Fraunhofer ITC. Karlsruhe: Institut fur Chemische Technologie, 2014:122.1-122.12.
[13]LIN He, ZHU Shun-guan, LI Hong-zhen, et al. Synthesis, characterization, AIM and NBO analysis of HMX/DMI cocrystal explosive[J]. Journal of Molecular Structure, 2013, 1048(11):339-348.
[14]REN Fu-de, CAO Duan-lin, SHI Wen-jing, et al. A theoretical prediction of the possible trigger linkage of CH3NO2 and NH2NO2 in an external electric field[J]. Journal of Molecular Modeling, 2015, 21(6):1-9.
[15]冯睿智, 张树海, 任福德, 等. 外电场对不同组分比例的HMX/FOX-7共晶炸药感度影响的理论研究[J]. 化学研究与应用, 2016, 28(4):479-486.
FENG Rui-zhi, ZHANG Shu-hai,REN Fu-de, et al. Theoretical study on the sensitivity of HMX/FOX-7 cocrystal explosive with different molecular molar ratios in external electric fields[J]. Chemical Research and Application, 2016, 28(4):479-486.
[16]冯睿智, 张树海, 任福德,等. 外电场对不同组分比例的HMX/NQ共晶炸药感度影响的理论研究[J]. 计算机与应用化学, 2016(4):429-434.
FENG Rui-zhi, ZHANG Shu-hai,REN Fu-de, et al.Theoretical study on the sensitivity of HMX/NQ cocrystal explosive with different molecular molar ratios in external electric fields[J].Computers and Applied Chemistry, 2016(4):429-434.
[17]TAO Zhi-qiang, WANG Xin, WEI Yuan, et al. A theoretical study of molecular structure, optical properties and bond activation of energetic compound FOX-7 under intense electric fields[J]. Chemical Physics, 2017, 483/484:122-131.
[18]RODZEVICH A P, GAZENAUR E G, KUZMINA L V, et al. The effect of electric field on the explosive sensitivity of silver azide[J].Journal of Physics Conference, 2017, 830(1):012131.
[19]FRISCH M J, TRUCKS G W, SCHLEGEL H B, et al.Gaussian 16 [CP/DK]. Wallingford CT:Gaussian Inc, 2016.
[20]QIU Wei, REN Fu-de, SHI Wen-jing, et al. A theoretical study on the strength of the C-NO2 bond and ring strain upon the formation of the intermolecular H-bonding interaction between HF and nitro group in nitrocyclopropane, nitrocyclobutane, nitrocyclopentane or nitrocyclohexane.[J]. Journal of Molecular Modeling, 2015, 21(5):114.
[21]ZHUROV V V, ZHUROVA E A, STASH A I, et al. Importance of the consideration of anharmonic motion in charge-density studies: a comparison of variable-temperature studies on two explosives, RDX and HMX[J]. Acta Crystallographica, 2014, 67(2):160-173.
[22]Brinck T. Green Energetic Materials[M]. America: Wiley, 2014:133-174.
[23]FENG Rui-zhi, ZHANG Shu-hai, REN Fu-de, et al. Theoretical insight into the binding energy and detonation performance of ε-, γ-, β-CL-20 cocrystals with β-HMX, FOX-7, and DMF in different molar ratios, as well as electrostatic potential[J]. Journal of Molecular Modeling, 2016, 22(6):1-14.
[24]LU Tian, CHEN Fei-wu. Multiwfn: a multifunctional wavefunction analyzer[J]. Journal of Computational Chemistry, 2012, 33(5):580-592.
[25]POLITZER P, MURRAY J S. Impact sensitivity and crystal lattice compressibility/free space[J]. Journal of Molecular Modeling, 2014, 20(5):2223-4624.
[26]CHEN Jun, LONG Yao, CHEN Dong-quan. Study on the thermal conductivity of HMX explosive: method development and theoretical calculation[J]. Chinese Journal of High Pressure Physics, 2013, 27(2):199-204.
[27]REN Fu-de, CAO Duan-lin, SHI Wen-jin, et al. A theoretical prediction of the relationships between the impact sensitivity and electrostatic potential in strained cyclic explosive and application to H-bonded complex of nitrocyclohydrocarbon[J]. Journal of Molecular Modeling, 2016, 22(4):97.
[28]ZHANG Chao-yang. Investigation on the correlation between the interaction energies of all substituted groups and the molecular stabilities of nitro compounds.[J]. Journal of Physical Chemistry A, 2006, 110(51):14029-14035.

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备注/Memo

收稿日期:2019-05-23; 修回日期:2019-07-15
基金项目:国家自然科学基金(No.11702129; No.21436006; No.21576136)
作者简介:王金鹏(1994-),男,硕士研究生,从事共晶理论计算研究。E-mail:939530448@qq.com
通信作者:马鹏(1985-),男,博士,副教授,从事共晶含能材料制备及理论研究。E-mail:mapeng@njtech.edu.cn

更新日期/Last Update: 2020-05-13


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