Volume 40 Issue 3
Mar.  2020
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LIU Hai, LI Yi, LI Junling, MA Zhaoxia, CHEN Hong. Simulations of shock initiation of CL-20/HMX co-crystal[J]. Explosion And Shock Waves, 2020, 40(3): 032102. doi: 10.11883/bzycj-2019-0011
Citation: LIU Hai, LI Yi, LI Junling, MA Zhaoxia, CHEN Hong. Simulations of shock initiation of CL-20/HMX co-crystal[J]. Explosion And Shock Waves, 2020, 40(3): 032102. doi: 10.11883/bzycj-2019-0011

Simulations of shock initiation of CL-20/HMX co-crystal

doi: 10.11883/bzycj-2019-0011
  • Received Date: 2019-01-06
  • Rev Recd Date: 2019-11-27
  • Available Online: 2020-02-25
  • Publish Date: 2020-03-01
  • The shock compression and chemical reaction behaviors of CL-20/HMX energetic co-crystal explosives were simulated by nonequilibrium molecular dynamics. The spatio-temporal distributions of density, particle velocity, shock hugoniots, shock initiation pressure, and detonation pressure were obtained. The distribution of main intermediate products and the stable products were also investigated. The simulation results show that the initial reaction pathway is N—NO2 cleavage to form NO2 from CL-20 in co-crystal, with N2, CO2 and H2O as the main products. The decomposition rate of CL-20 and HMX increases with the increase of shock wave velocity gradually, but the attenuation rate of CL-20 is higher than that of HMX under each shock condition.
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  • [1]
    BOLTON O, SIMKE L R, PAGORIA P F, et al. High power explosive with good sensitivity: a 2∶1 cocrystal of CL-20∶HMX [J]. Crystal Growth & Design, 2012, 12(9): 4311–4314.
    [2]
    SUN T, XIAO J J, LIU Q, et al. Comparative study on structure, energetic and mechanical properties of a ε-CL-20/HMX cocrystal and its composite with molecular dynamics simulation [J]. Journal of Materials Chemistry A, 2014, 2(34): 13898–13904. DOI: 10.1039/C4TA01150C.
    [3]
    LIU Z, WU Q, ZHU W, et al. Insights into the roles of two constituents CL-20 and HMX in the CL-20: HMX cocrystal at high pressure: a DFT-D study [J]. RSC Advances, 2015, 5(43): 34216–34225. DOI: 10.1039/C5RA01829C.
    [4]
    XUE X, MA Y, ZENG Q, et al. Initial decay mechanism of the heated CL-20/HMX cocrystal: a case of the cocrystal mediating the thermal stability of the two pure components [J]. The Journal of Physical Chemistry C, 2017, 121(9): 4899–4908. DOI: 10.1021/acs.jpcc.7b00698.
    [5]
    DOBLAS D, ROSENTHAL M, BURGHAMMER M, et al. Smart energetic nanosized co-crystals: exploring fast structure formation and decomposition [J]. Crystal Growth & Design, 2015, 16(1): 432–439.
    [6]
    OKOVYTYY S, KHOLOD Y, QASIM M, et al. The mechanism of unimolecular decomposition of 2, 4, 6, 8, 10, 12-hexanitro-2, 4, 6, 8, 10, 12-hexaazaisowurtzitane: a computational DFT study [J]. The Journal of Physical Chemistry A, 2005, 109(12): 2964–2970. DOI: 10.1021/jp045292v.
    [7]
    ISAYEV O, GORB L, QASIM M, et al. Ab initio molecular dynamics study on the initial chemical events in nitramines: thermal decomposition of CL-20 [J]. The Journal of Physical Chemistry B, 2008, 112(35): 11005–11013. DOI: 10.1021/jp804765m.
    [8]
    WANG F, CHEN L, GENG D, et al. Effect of density on the thermal decomposition mechanism of ε-CL-20: a ReaxFF reactive molecular dynamics simulation study [J]. Physical Chemistry Chemical Physics, 2018, 20(35): 22600–22609. DOI: 10.1039/C8CP03010C.
    [9]
    WANG F, CHEN L, GENG D, et al. Thermal decomposition mechanism of CL-20 at different temperatures by ReaxFF reactive molecular dynamics simulations [J]. The Journal of Physical Chemistry A, 2018, 122(16): 3971–3979. DOI: 10.1021/acs.jpca.8b01256.
    [10]
    XUE X, WEN Y, ZHANG C. Early decay mechanism of shocked ε-CL-20: a molecular dynamics simulation study [J]. The Journal of Physical Chemistry C, 2016, 120(38): 21169–21177. DOI: 10.1021/acs.jpcc.6b05228.
    [11]
    WEN Y, XUE X, ZHOU X, et al. Twin induced sensitivity enhancement of HMX versus shock: a molecular reactive force field simulation [J]. The Journal of Physical Chemistry C, 2013, 117(46): 24368–24374. DOI: 10.1021/jp4072795.
    [12]
    GE N N, WEI Y K, JI G F, et al. Initial decomposition of the condensed-phase β-HMX under shock waves: molecular dynamics simulations [J]. The Journal of Physical Chemistry B, 2012, 116(46): 13696–13704. DOI: 10.1021/jp309120t.
    [13]
    GE N N, WEI Y K, SONG Z F, et al. Anisotropic responses and initial decomposition of condensed-phase β-HMX under shock loadings via molecular dynamics simulations in conjunction with multiscale shock technique [J]. The Journal of Physical Chemistry B, 2014, 118(29): 8691–8699. DOI: 10.1021/jp502432g.
    [14]
    LIU L, LIU Y, ZYBIN S V, et al. ReaxFF-lg: Correction of the ReaxFF reactive force field for London dispersion, with applications to the equations of state for energetic materials [J]. The Journal of Physical Chemistry A, 2011, 115(40): 11016–11022. DOI: 10.1021/jp201599t.
    [15]
    NOMURA K, KALIA R K, NAKANO A, et al. Dynamic transition in the structure of an energetic crystal during chemical reactions at shock front prior to detonation [J]. Physical review letters, 2007, 99(14): 148303. DOI: 10.1103/PhysRevLett.99.148303.
    [16]
    BUDZIEN J, THOMPSON A P, ZYBIN S V. Reactive molecular dynamics simulations of shock through a single crystal of pentaerythritoltetranitrate [J]. The Journal of Physical Chemistry B, 2009, 113(40): 13142–13151. DOI: 10.1021/jp9016695.
    [17]
    LI Y, KALIA R K, NAKANO A, et al. Multistage reaction pathways in detonating high explosives [J]. Applied Physics Letters, 2014, 105(20): 204103. DOI: 10.1063/1.4902128.
    [18]
    HE L, SEWELL T D, THOMPSON D L. Molecular dynamics simulations of shock waves in oriented nitromethane single crystals [J]. The Journal of chemical physics, 2011, 134(12): 124506. DOI: 10.1063/1.3561397.
    [19]
    REED E J, FRIED L E, HENSHAW W D, et al. Analysis of simulation technique for steady shock waves in materials with analytical equations of state [J]. Physical Review E, 2006, 74(5): 056706. DOI: 10.1103/PhysRevE.74.056706.
    [20]
    REED E J, MAITI A, FRIED L E. Anomalous sound propagation and slow kinetics in dynamically compressed amorphous carbon [J]. Physical Review E, 2010, 81(1): 016607. DOI: 10.1103/PhysRevE.81.016607.
    [21]
    ZHANG L, ZYBIN S V, VAN DUIN A C T, et al. Modeling high rate impact sensitivity of perfect RDX and HMX crystals by ReaxFF reactive dynamics [J]. Journal of Energetic Materials, 2010, 28(S1): 92–127.
    [22]
    PLIMPTON S. Fast parallel algorithms for short-range molecular dynamics [J]. Journal of computational physics, 1995, 117(1): 1–19. DOI: 10.1006/jcph.1995.1039.
    [23]
    GUMP J C, PEIRIS S M. Phase transitions and isothermal equations of state of epsilon hexanitrohexaazaisowurtzitane (CL-20) [J]. Journal of Applied Physics, 2008, 104(8): 083509. DOI: 10.1063/1.2990066.
    [24]
    BRUNDAGE A L. EOS development and numerical modeling of CL-20 compaction [J]. AIP Conference Proceedings, 2009, 1195(1): 1365−1368.
    [25]
    MARSH S P. LASL shock Hugoniot data [M]. California: University of California Press, 1980: 595.
    [26]
    刘海, 李毅, 马兆侠, 等. 定常冲击波作用下六硝基六氮杂异伍兹烷(CL-20)/奥克托今(HMX) 含能共晶初始分解机理研究 [J]. 物理化学学报, 2019, 35(8): 858–867. DOI: 10.3866/PKU.WHXB201812011.

    LIU H, LI Y, MA Z X, et al. Study on the initial decomposition mechanism of energetic co-crystal 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaiso-wurtzitane (CL-20) /1,3,5,7-tetranitro-1,3,5,7-tetrazacy-clooctane (HMX) under a steady shock wave [J]. Acta Physico-Chimica Sinica, 2019, 35(8): 858–867. DOI: 10.3866/PKU.WHXB201812011.
    [27]
    李维新. 一维不定常流与冲击波[M]. 2版. 北京: 国防工业出版社, 2003: 212−215.
    [28]
    ZHANG L, ZYBIN S V, VAN DUIN A C T, et al. Carbon cluster formation during thermal decomposition of octahydro-1, 3, 5, 7-tetranitro-1, 3, 5, 7-tetrazocine and 1, 3, 5-triamino-2, 4, 6-trinitrobenzene high explosives from ReaxFF reactive molecular dynamics simulations [J]. The Journal of Physical Chemistry A, 2009, 113(40): 10619–10640. DOI: 10.1021/jp901353a.
    [29]
    FURMAN D, KOSLOFF R, DUBNIKOVA F, et al. Decomposition of condensed phase energetic materials: Interplay between uni-and bimolecular mechanisms [J]. Journal of the American Chemical Society, 2014, 136(11): 4192–4200. DOI: 10.1021/ja410020f.
    [30]
    ZHANG X Q, CHEN X R, KALIAMURTHI S, et al. Initial decomposition of the co-crystal of CL-20/TNT: sensitivity decrease under shock loading [J]. The Journal of Physical Chemistry C, 2018, 122(42): 24270–24278. DOI: 10.1021/acs.jpcc.8b06953.
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