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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.
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Keywords:
- multiscale shock technique /
- ReaxFF molecular dynamics /
- shock initiation /
- cocrystal
[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 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 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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[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 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 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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