Some molecular/crystalline factors that affect the sensitivities of energetic materials: molecular surface electrostatic potentials, lattice free space and maximum heat of detonation per unit volume

Journal of Molecular Modeling

Volumn 21, Issue 2, 2015, Pages

  Politzer, Peter ^a,b   Murray, Jane S ^a,b  

^a UNIVERSITY OF NEW ORLEANS   (United States)

^b CleVeTheoComp LLC   (United States)

Author keywords

Detonation initiation; Electrostatic potentials; Energetic materials; Heat of detonation per unit volume; Lattice free space; Sensitivity

Indexed keywords

ANISOTROPY; ARTICLE; CHEMICAL COMPOSITION; COMPRESSION; CRYSTAL STRUCTURE; ELECTRIC POTENTIAL; ENTHALPY; MOLECULAR SURFACE ELECTROSTATIC POTENTIAL; MOLECULAR WEIGHT; POROSITY; PRIORITY JOURNAL; SHOCK WAVE; SURFACE PROPERTY; TEMPERATURE; VELOCITY;

EID: 84922342649     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-015-2578-4     Document Type: Article

References (103)

1. Politzer P, Murray JS (2014) Adv Quantum Chem 69:1–30
2. Licht H-H (2000) Propell Explos Pyrotechnics 25:126–132
3. Bolton O, Matzger AJ (2011) Angew Chem Int Ed 50:8960–8963
4. Bolton O, Simke LR, Pagoria PF, Matzger AJ (2012) Cryst Growth Des 12:4311–4314
5. Li H, Shu Y, Gao S, Chen L, Ma Q, Ju X (2013) J Mol Model 19:4909–4917
6. Kamlet MJ (1976) 6th Symposium (International) on Detonation, ACR 221. Office of Naval Research, Arlington, VA, pp 312–322
7. Wilson WS, Bliss DE, Christian SL, Knight DJ (1990) Explosive properties of polynitroaromatics, NWC TP 7073. Naval Weapons Center, China Lake, CA
8. Armstrong RW, Coffey CS, DeVost VF, Elban WL (1990) J Appl Phys 68:979–984
9. Sučeska M (1995) Test methods for explosives. Springer, New York
10. Armstrong RW, Elban WL (2006) Mater Sci Tech 22:381–395
11. Doherty RM, Watt DS (2008) Propell Explos Pyrotechnics 33:4–13
12. Elbeih A, Husarova A, Zeman S (2011) Cent Eur J Energ Mater 8:173–182
13. Wang Y, Jiang W, Song X, Deng G, Li F (2013) Cent Eur J Energ Mater 10:277–287
14. Storm CB, Stine JR, Kramer JF (1990) In: Bulusu SN (ed) Chemistry and physics of energetic materials, Chap 27, Kluwer, Dordrecht, pp 605–639
15. Meyer R, Köhler J, Homburg A (2007) Explosives, 6th edn. Wiley-VCH, Weinheim
16. Simpson RL, Urtiew PA, Ornellas DL, Moody GL, Scribner KJ, Hoffman DM (1997) Propell Explos Pyrotechnics 22:249–255
17. Tsai DH, Armstrong RW (1994) J Phys Chem 98:10997–11000
18. Mintmire JW, Robertson DH, White CT (1994) Phys Rev B 49:14859–14864
19. Tarver CM, Chidester SK, Nichols AL III (1996) J Phys Chem 100:5794–5799
20. Tsai DH (1996) Mater Res Soc Symp Proc 418:281–286
21. Coffey CS, Sharma J (1999) Phys Rev B 60:9365–9371
22. Strachan A, van Duin ACT, Chakraborty D, Dasgupta S, Goddard WA III (2003) Phys Rev Lett 91:98301, 1–4
23. Dlott DD (2003) in Energetic Materials. Part 2. Detonation, Combusion, Politzer P, Murray JS (eds) Elsevier, Amsterdam, ch 6, 125–191
24. Tarver CM, Urtiew PA, Tran TD (2005) J Energ Mater 23:183–203
25. Plaskin I, Coffey CS, Mendes R, Ribeiro J, Campos J, Direito J (2006) 13th Symposium (International) on Detonation, ONR 351-07-01. Office of Naval Research, Arlington, VA, p 319
26. Nomura K, Kalia RK, Nakano A, Vashishta P (2007) Appl Phys Lett 91:183109, 1–3
27. Kuklja MM, Rashkeev SN (2007) Phys Rev B 75:104111, 1–10
28. Shackelford SA (2008) Cent Eur J Energ Mater 5:75–101
29. Zhang C (2007) J Phys Chem B 111:14295–14298
30. Zhang C, Wang X, Huang H (2008) J Am Chem Soc 130:8359–8365
31. Kuklja MM, Rashkeev SN (2009) J Phys Chem C 113:17–20
32. Bedrov D, Hooper JB, Smith GD, Sewell TD (2009) J Chem Phys 131:34712, 1–12
33. Zybin SV, Goddard WA III, Xu P, van Duin ACT, Thompson AP (2010) Appl Phys Lett 96:81918, 1–3
34. Kuklja MM, Rashkeev SN (2010) J Energ Mater 28:66–77
35. An Q, Liu Y, Zybin SV, Kim H, Goddard WA III (2012) J Phys Chem C 116:10198–10206
36. Zhou T, Zybin SV, Liu Y, Huang F, Goddard WA III (2012) J Appl Phys 111:124904, 1–11
37. Klapötke TM (2012) Chemistry of High-Energy Materials. de Gruyter, Berlin
38. Wen Y, Xue X, Zhou X, Guo F, Long X, Zhou Y, Li H, Zhang C (2013) J Phys Chem C 117:24368–24374
39. Zeman S (2007) Struct Bond 125:195–271
40. Anders G, Borges I Jr (2011) J Phys Chem A 115:9055–9068
41. Politzer P, Murray JS (2014) in Green Energetic Materials, Brinck T (ed) Wiley, Chichester, UK, ch 3, 45–62
42. Murray JS, Lane P, Politzer P (1995) Mol Phys 85:1–8
43. Politzer P, Murray JS (1995) Mol Phys 86:251–255
44. Politzer P, Murray JS (1996) J Mol Struct 376:419–424
45. Murray JS, Lane P, Politzer P (1998) Mol Phys 93:187–194
46. Pospišil M, Vávra P, Concha MC, Murray JS, Politzer P (2010) J Mol Model 16:895–901
47. Pospišil M, Vávra P, Concha MC, Murray JS, Politzer P (2011) J Mol Model 17:2569–2574
48. Politzer P, Murray JS (2014) J Mol Model 20:2223, 1–8
49. Politzer P, Murray JS (2002) Theor Chem Accounts 108:134–142
50. Murray JS, Politzer P (2011) WIREs Comp Mol Sci 1:153–163
51. Wiberg KB, Rablen PR (1993) J Comp Chem 14:1504–1518
52. Bader RFW, Carroll MT, Cheeseman JR, Chang C (1987) J Am Chem Soc 109:7968–7979
53. Rice BM, Hare JJ (2002) J Phys Chem A 106:1770–1783
54. Politzer P, Murray JS (2003) In: Politzer P, Murray JS (eds) Energetic materials. Part 2. Detonation, combusion, Chap 1. Elsevier, Amsterdam, pp 5–23
55. Murray JS, Concha MC, Politzer P (2009) Mol Phys 107:89–97
56. Hammerl A, Klapötke TM, Nöth H, Warchhold M (2003) Propell Explos Pyrotechnics 28:165–173
57. Hammerl A, Klapötke TM, Mayer P, Weigand JJ (2005) Propell Explos Pyrotechnics 30:17–26
58. Gökҁinar E, Klapötke TM, Bellamy AJ (2010) J Mol Struct (Theochem) 953:18–23
59. Klapötke TM, Nordheiter A, Stierstorfer J (2012) New J Chem 36:1463–1468
60. Dick JJ (1984) Appl Phys Lett 44:859–861
61. Yoo CS, Holmes NC, Souers PC, Wu CJ, Ree FH, Dick JJ (2000) J Appl Phys 88:70–75
62. Piermarini GJ, Block S, Miller PJ (1989) J Phys Chem 93:457–462
63. Dang NC, Dreger ZA, Gupta YM, Hooks DE (2010) J Phys Chem A 114:11560–11566
64. Dick JJ, Ritchie JP (1994) J Appl Phys 76:2726–2737
65. Kuklja MM, Rashkeev SN (2007) Appl Phys Lett 90:151913, 1–3
66. Eckhardt CJ, Gavezzotti A (2007) J Phys Chem B 111:3430–3437
67. Kuklja MM, Kunz AB (1999) J Appl Phys 86:4428–4434
68. Boyd S, Murray JS, Politzer P (2009) J Chem Phys 131:204903, 1-x
69. Roszak S, Keegstra PB, O’Neal DW, Hariharan PC, Kaufman JJ (1989) Int J Quantum Chem 36:353–368
70. Zhang C (2013) J Mol Model 19:477–483
71. Kuklja MM (2001) J Phys Chem B 105:10159–10162
72. Sharia O, Kuklja MM (2012) J Phys Chem C 116:11077–11081
73. Borne L (1993) Tenth Symposium (International) on Detonation, ADA 304862. Office of Naval Research, Arlington, VA, pp 286–293
74. Baillou F, Dartyge JM, Spyckerelle C, Mala J (1993) Tenth Symposium (International) on Detonation, ADA 304862. Office of Naval Research, Arlington, VA, pp 816–823
75. Kunz AB (1996) Mat Res Soc Symp Proc 418:287–292
76. Rice BM, Byrd EFC (2013) J Comput Chem 34:2146–2151
77. Li J-R, Zhao J-M, Dong H-S (2005) J Chem Cryst 35:943–948
78. Pagoria PF, Lee GS, Mitchell AR, Schmidt RD (2002) Thermochim Acta 384:187–204
79. Watt DS, Cliff MD (1998) TNAZ Based Melt-Cast Explosives: Technology Review and AMRL Research Directions, DSTO-TR-0702, Defence Science and Technology Organisation, Melbourne, Australia, Sect. 4.1, p 13
80. Archibald TG, Gilardi R, Baum K, George C (1990) J Org Chem 55:2920–2924
81. Gilardi RD, Butcher RJ (2001) Acta Cryst E 57:657–658
82. Fried LE, Manaa MR, Pagoria PF, Simpson RL (2001) Annu Rev Mater Res 31:291–321
83. Luo YR (2007) Comprehensive handbook of chemical bond energies. CRC, Boca Raton
84. Kamlet MJ, Ablard JE (1968) J Chem Phys 48:36–42
85. Ornellas DL (1968) J Phys Chem 72:2390–2394
86. Pepekin VI, Gubin SA (2007) Combust Explos Shock Waves 43:212–218
87. Kamlet MJ, Jacobs SJ (1968) J Chem Phys 48:23–55
88. Mader CL (1998) Numerical modeling of explosives and propellents, 2nd edn. CRC, Boca Raton
89. Rice BM, Hare J (2002) Thermochim Acta 384:377–391
90. Politzer P, Murray JS (2011) Cent Eur J Energ Mater 8:209–220
91. Sućeska M (2004) Mater Sci Forum 465(466):325–330
92. Bastea S, Fried LE, Glaesemann KR, Howard WM, Sovers PC, Vitello PA (2006) CHEETAH 5.0, User’s manual, Lawrence Livermore National Laboratory, Livermore
93. Grys S, Trzciński WA (2010) Cent Eur J Energ Mater 7:97–113
94. Akhavan J (2004) The chemistry of explosives, 2nd edn. Royal Society of Chemistry, Cambridge
95. Muthurajan H, How Ghee A (2008) Cent Eur J Energ Mater 5(3–4):19–35
96. Politzer P, Murray JS (2014) Cent Eur J Energ Mater 11:459–474
97. Pepekin VI, Korsunskii BL, Denisaev AA (2008) Combust Explos Shock Waves 44:586–590
98. Linstrom PJ, Mallard WG (eds) NIST Chemistry Webbook, NIST Standard Reference Database Number 69, National Institutte of Standards and Technology, Gaithersburg, MD, http://www.nist.gov
99. Byrd EFC, Rice BM (2006) J Phys Chem A 110:1005–1013
100. Licht H-H, Ritter H (1994) J Energ Mater 12:223–235
101. Wei T, Zhu W, Zhang X, Li Y-F, Xiao H (2009) J Phys Chem A 113:9404–9412
102. Zhang X, Gong X (2014) J Mol Model 20:2327, 1–11
103. Pepekin VI, Gubin SA (2007) Combust Explos Shock Waves 43:84–95