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Molecular dynamics simulations of shock initiation of hexanitrohexaazaisowurtzitane/trinitrotoluene cocrystal

Liu Hai Li Qi-Kai He Yuan-Hang

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Molecular dynamics simulations of shock initiation of hexanitrohexaazaisowurtzitane/trinitrotoluene cocrystal

Liu Hai, Li Qi-Kai, He Yuan-Hang
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  • Multiscale shock technique (MSST) has been shown to accurately reproduce the thermodynamic and chemical reaction paths throughout the shock wave fronts and reaction zone of shock initiation of energetic materials. A 1:1 cocrystal of hexanitrohexaazaisowurtzitane/trinitrotoluene (CL20/TNT) is shocked along the 110 orientations under the conditions of shock velocities lying in the range 610 kms-1 in ReaxFF molecular dynamics simulations. Products recognition analysis leads to reactions occurring with shock velocities of 7 kms-1 or stronger, and the shock initiation pressure is 24.56 GPa obtained from the conservation of Rankine-Hugoniot relation. Comparisons of the relationships are carried out between shock velocity and particle velocity, shock velocities and elastic-plastic transition. During shock initiation with the shock velocities lying in the range 78 kms-1, the shocked systems correspond to an elastic-plastic deformation, primary chemical reactions, and secondary chemical reactions. And the elastic-plastic transition coincides with the chemical reaction at higher shock velocity (9 kms-1), the cocrystal material response is over-driven, and all the thermodynamic properties show steep gradients, the compressed material by the shock wave steps into the plastic region, and a large number of carbon atoms appear in the early stage of over-driven shock initiation.
    [1]

    Zumbrun K 2011 Arch. Rational Mech. Anal. 200 141

    [2]

    Bolton O, Matzger J A 2011 Angew. Chem. Int. Ed. 50 8960

    [3]

    Yang Z W, Li H Z, Zhou X Q, Zhang C Y, Huang H, Li J S, Nie F D 2012 Cryst. Growth Des. 12 5155

    [4]

    Bolton O, Simke L R, Pagoria P F, Matzger A J 2012 Cryst. Growth Des. 12 4311

    [5]

    Wei C X, Huang H, Duan X H, Pei C H 2011 Propellants Explos. Pyrotech. 36 416

    [6]

    Landenberger K B, Matzger A J 2010 Crystal Growth & Design 10 5341

    [7]

    Liu H, Li Q K, He Y H 2013 Acta Phys. Sin. 62 208202 (in Chinese) [刘海, 李启楷, 何远航 2013 物理学报 62 208202]

    [8]

    Maillet J B, Mareschal M, Soulard L, Ravelo R, Lomdahl P S, Germann T C, Holian B L 2001 Phys. Rev. E. 63 016121

    [9]

    Heim A J, Jensen N G, Kober E M, Germann T C 2008 Phys. Rev. E 78 046710

    [10]

    Reed E J, Fried L E, Joannopoulos J D 2003 Phys. Rev. Lett. 90 235503

    [11]

    Reed E J, Fried L E, Manaa M R, Joannopoulos J D 2005 Chemistry at Extreme Conditions (New York: Elsevier) p297

    [12]

    Reed E J, Fried L E, Henshaw W D, Tarver C M 2006 Phys. Rev. E 74 056706

    [13]

    Reed E J, Maiti A, Fried L E 2010 Phys. Rev. E 81 016607

    [14]

    Manaa M, Reed E J, Fried L E, Galli G, Gygi F 2004 J. Chem. Phys. 120 10146

    [15]

    Reed E J, Manaa M R, Fried L E, Glaesemann K R, Joannopoulos J D 2008 Nat. Phys. 4 72

    [16]

    Shan T R, Wixom R R, Mattsson A E, Thompson A P 2013 J. Phys. Chem. B 117 928

    [17]

    Ge N N, Wei Y K, Ji G F, Chen X R, Zhao F, Wei D Q 2012 J. Phys. Chem. B 116 13696

    [18]

    Wen Y S, Xue X G, Zhou X Q, Guo F, Long X P, Zhou Y, Li H Z, Zhang C Y 2013 J. Phys. Chem. C 117 24368

    [19]

    Manaa M R, Reed E J, Fried L E, Goldman N 2009 J. Am. Chem. Soc. 131 5483

    [20]

    Mundy C J, Curioni A, Goldman N, Kuo I F W, Reed E J, Fried L E, Ianuzzi M 2008 J. Chem. Phys. 128 184701

    [21]

    Goldman N, Fried L E, Mundy C J, Kuo I F W, Curioni A, Reed E J 2007 AIP Conf. Proc. 955 443

    [22]

    van Duin A C T, Dasgupta S, Lorant F, Goddard III W A 2001 J. Phys. Chem. A 105 9396

    [23]

    Brenner D W 1990 Physical Review B 42 9458

    [24]

    Liu L C, Liu Y, Zybin S V, Sun H, Goddard III W A 2011 J. Phys. Chem. A 115 11016

    [25]

    Zhou T T, Huang F L 2012 Acta Phys. Sin. 61 246501 (in Chinese) [周婷婷, 黄风雷 2012 物理学报 61 246501]

    [26]

    Guo F, Zhang H, Hu H Q, Cheng X L 2014 Chin. Phys. B 23 046501

    [27]

    Bolton O, Matzger A J 2011 Angew. Chem. Int. Ed. 50 8960

    [28]

    Plimpton S J 1995 J. Comput. Phys. 117 1

    [29]

    Aktulga H M, Fogarty J C, Pandit S A, Grama A Y 2012 Parallel Comput. 38 245

    [30]

    Cohen R, Zeiri Y, Wurzberg E, Kosloff R 2007 J. Phys. Chem. A 111 11074

    [31]

    Strachan A, Kober E W, van Duin A C T, Oxgaard J, Goddard W A 2005 J. Chem. Phys. 122 054502

    [32]

    Zhang L Z, Zybin S V, van Duin A C T, Dasgupta S, Goddard W A 2009 J. Phys. Chem. A 113 10619

    [33]

    Viecelli J A, Ree F H 2000 Journal of Applied Physics 88 683

    [34]

    Viecelli J A, Glosli J N 2002 J. Chem. Phys. 117 11352

    [35]

    Vasil'ev A A, Pinaev A V 2008 Combustion, Explosion, and Shock Waves. 44 317

    [36]

    Chevrot G, Sollier A, Pineau N 2012 J. Chem. Phys. 136 084506

    [37]

    Rice M H, McQueen R G, Walsh J M 1958 Solid State Phys. 6 1

    [38]

    Marsh S P 1980 LASL Shock Hugoniot Data (Berkeley·Los Angeles·London: University of California Press) p648

    [39]

    Smith A L, Allen A, Belak J, Boehly T, Hauer A, B. Holian B, Kalantar D, Kyrala G, Lee R W, Lomdahl P, Meyers M A, Paisley D, Pollaine S, Remington B, Swift D C, Weber S, Wark J S 2001 Phys. Rev. Lett. 86 2349

    [40]

    Lane J M D, Marder M P 2006 arXiv preprint cond-mat/0607335

    [41]

    Yang Z W, Huang H, Li H Z, Zhou X Q, Li J S, Nie F D 2012 Chinese Journal of Energetic Materials 20 256 (in Chinese) [杨宗伟, 黄辉, 李洪珍, 周小清, 李金山, 聂福德 2012 含能材料 20 256]

  • [1]

    Zumbrun K 2011 Arch. Rational Mech. Anal. 200 141

    [2]

    Bolton O, Matzger J A 2011 Angew. Chem. Int. Ed. 50 8960

    [3]

    Yang Z W, Li H Z, Zhou X Q, Zhang C Y, Huang H, Li J S, Nie F D 2012 Cryst. Growth Des. 12 5155

    [4]

    Bolton O, Simke L R, Pagoria P F, Matzger A J 2012 Cryst. Growth Des. 12 4311

    [5]

    Wei C X, Huang H, Duan X H, Pei C H 2011 Propellants Explos. Pyrotech. 36 416

    [6]

    Landenberger K B, Matzger A J 2010 Crystal Growth & Design 10 5341

    [7]

    Liu H, Li Q K, He Y H 2013 Acta Phys. Sin. 62 208202 (in Chinese) [刘海, 李启楷, 何远航 2013 物理学报 62 208202]

    [8]

    Maillet J B, Mareschal M, Soulard L, Ravelo R, Lomdahl P S, Germann T C, Holian B L 2001 Phys. Rev. E. 63 016121

    [9]

    Heim A J, Jensen N G, Kober E M, Germann T C 2008 Phys. Rev. E 78 046710

    [10]

    Reed E J, Fried L E, Joannopoulos J D 2003 Phys. Rev. Lett. 90 235503

    [11]

    Reed E J, Fried L E, Manaa M R, Joannopoulos J D 2005 Chemistry at Extreme Conditions (New York: Elsevier) p297

    [12]

    Reed E J, Fried L E, Henshaw W D, Tarver C M 2006 Phys. Rev. E 74 056706

    [13]

    Reed E J, Maiti A, Fried L E 2010 Phys. Rev. E 81 016607

    [14]

    Manaa M, Reed E J, Fried L E, Galli G, Gygi F 2004 J. Chem. Phys. 120 10146

    [15]

    Reed E J, Manaa M R, Fried L E, Glaesemann K R, Joannopoulos J D 2008 Nat. Phys. 4 72

    [16]

    Shan T R, Wixom R R, Mattsson A E, Thompson A P 2013 J. Phys. Chem. B 117 928

    [17]

    Ge N N, Wei Y K, Ji G F, Chen X R, Zhao F, Wei D Q 2012 J. Phys. Chem. B 116 13696

    [18]

    Wen Y S, Xue X G, Zhou X Q, Guo F, Long X P, Zhou Y, Li H Z, Zhang C Y 2013 J. Phys. Chem. C 117 24368

    [19]

    Manaa M R, Reed E J, Fried L E, Goldman N 2009 J. Am. Chem. Soc. 131 5483

    [20]

    Mundy C J, Curioni A, Goldman N, Kuo I F W, Reed E J, Fried L E, Ianuzzi M 2008 J. Chem. Phys. 128 184701

    [21]

    Goldman N, Fried L E, Mundy C J, Kuo I F W, Curioni A, Reed E J 2007 AIP Conf. Proc. 955 443

    [22]

    van Duin A C T, Dasgupta S, Lorant F, Goddard III W A 2001 J. Phys. Chem. A 105 9396

    [23]

    Brenner D W 1990 Physical Review B 42 9458

    [24]

    Liu L C, Liu Y, Zybin S V, Sun H, Goddard III W A 2011 J. Phys. Chem. A 115 11016

    [25]

    Zhou T T, Huang F L 2012 Acta Phys. Sin. 61 246501 (in Chinese) [周婷婷, 黄风雷 2012 物理学报 61 246501]

    [26]

    Guo F, Zhang H, Hu H Q, Cheng X L 2014 Chin. Phys. B 23 046501

    [27]

    Bolton O, Matzger A J 2011 Angew. Chem. Int. Ed. 50 8960

    [28]

    Plimpton S J 1995 J. Comput. Phys. 117 1

    [29]

    Aktulga H M, Fogarty J C, Pandit S A, Grama A Y 2012 Parallel Comput. 38 245

    [30]

    Cohen R, Zeiri Y, Wurzberg E, Kosloff R 2007 J. Phys. Chem. A 111 11074

    [31]

    Strachan A, Kober E W, van Duin A C T, Oxgaard J, Goddard W A 2005 J. Chem. Phys. 122 054502

    [32]

    Zhang L Z, Zybin S V, van Duin A C T, Dasgupta S, Goddard W A 2009 J. Phys. Chem. A 113 10619

    [33]

    Viecelli J A, Ree F H 2000 Journal of Applied Physics 88 683

    [34]

    Viecelli J A, Glosli J N 2002 J. Chem. Phys. 117 11352

    [35]

    Vasil'ev A A, Pinaev A V 2008 Combustion, Explosion, and Shock Waves. 44 317

    [36]

    Chevrot G, Sollier A, Pineau N 2012 J. Chem. Phys. 136 084506

    [37]

    Rice M H, McQueen R G, Walsh J M 1958 Solid State Phys. 6 1

    [38]

    Marsh S P 1980 LASL Shock Hugoniot Data (Berkeley·Los Angeles·London: University of California Press) p648

    [39]

    Smith A L, Allen A, Belak J, Boehly T, Hauer A, B. Holian B, Kalantar D, Kyrala G, Lee R W, Lomdahl P, Meyers M A, Paisley D, Pollaine S, Remington B, Swift D C, Weber S, Wark J S 2001 Phys. Rev. Lett. 86 2349

    [40]

    Lane J M D, Marder M P 2006 arXiv preprint cond-mat/0607335

    [41]

    Yang Z W, Huang H, Li H Z, Zhou X Q, Li J S, Nie F D 2012 Chinese Journal of Energetic Materials 20 256 (in Chinese) [杨宗伟, 黄辉, 李洪珍, 周小清, 李金山, 聂福德 2012 含能材料 20 256]

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Publishing process
  • Received Date:  09 June 2014
  • Accepted Date:  29 August 2014
  • Published Online:  05 January 2015

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