Impact sensitivity and crystal lattice compressibility/free space

Journal of Molecular Modeling

Volumn 20, Issue 5, 2014, Pages

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

^a UNIVERSITY OF NEW ORLEANS   (United States)

^b CleVeTheoComp LLC   (United States)

Author keywords

Compressibility; Explosives; Free space per molecule in crystal lattice; Impact sensitivity; Nitramines; Nitroaromatics

Indexed keywords

AROMATIC NITRO COMPOUND; EXPLOSIVE;

ARTICLE; CRYSTAL STRUCTURE; ENERGY; GAS; MOLECULAR WEIGHT; MOLECULE; PHYSICAL PHASE; PRIORITY JOURNAL; SOLID; SPACE;

EID: 84893791073     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-014-2223-7     Document Type: Article

References (79)

1. Iyer S, Slagg N (1988) In: Liebman JF, Greenberg A (eds) Structure and reactivity, ch 7. VCH, New York, pp 255-285
2. Storm CB, Stine JR, Kramer JF (1990) In: Bulusu SN (ed) Chemistry and physics of energetic materials, ch 27. Kluwer, Dordrecht, The Netherlands, pp 605-639
3. Politzer P, Murray JS (2003) In: Politzer P,Murray JS (eds) Energetic materials. Part 2. Detonation, combustion, ch 1. Elsevier, Amsterdam, pp 5-23
4. Zeman S (2007) Struct Bond 125:195-271
5. Politzer P, Murray JS (2014) In: Brinck T (ed) Green energetic materials. Wiley, Chichester, UK, doi: 10.1002/9781118676448
6. Politzer P, Murray JS (2014) Adv Quantum Chem 69:1-30
7. Armstrong RW, Coffey CS, DeVost VF, Elban WL (1990) J Appl Phys 68:979-984
8. Suèeska M (1995) Test methods for explosives. Springer, New York
9. Doherty RM, Watt DS (2008) Propell Explos Pyrotech 33:4-13
10. Elbeih A, Husarova A, Zeman S (2011) Cent Eur J Energ Mater 8: 173-182
11. Wang Y, Jiang W, Song X, Deng G, Li F (2013) Cent Eur J Energ Mater 10:277-287
12. Rice BM, Hare JJ (2002) J Phys Chem A 106:1770-1783
13. KamletMJ (1976) Proceedings of the 6th Symposium (International) on Detonation, San Diego, CA, Report No, ACR 221, Office of Naval Research, Arlington, VA, pp 312-322
14. Kamlet MJ, Adolph HG (1979) Propell Explos 4:30-34
15. Kamlet MJ, Adolph HG (1981) Proceedings of the Seventh Symposium (International) on Detonation, Report No. NSWCMP-82-334, Naval Surface Warfare Center, Silver Springs, MD, pp 60-67
16. Tsai DH, Armstrong RW (1994) J Phys Chem 98:10997-11000
17. Tarver CM, Chidester SK, Nichols AL III (1996) J Phys Chem 100: 5794-5799
18. White CT, Barrett JJC, Mintmire JW, Elert ML, Robertson DH (1996) Mat Res Soc Symp Proc 418:277-282
19. Dlott DD (2003) In: Politzer P, Murray JS (eds) Energetic materials. Part 2. Detonation, combustion. Elsevier, Amsterdam, pp 125-191, ch. 6
20. Shackelford SA (2008) Cent Eur J Energ Mater 5:75-101
21. Mader CL (1998) Numerical modeling of explosives and propellants, 2nd edn. CRC, Boca Raton, FL
22. Meyer R, Köhler J, Homburg A (2007) Explosives, 6th edn. Wiley-VCH, Weinheim, Germany
23. Brill TB, James KJ (1993) Chem Rev 93:2667-2692
24. Anders G, Borges I Jr (2011) J Phys Chem A 115:9055-9068
25. Zeman S (2003) In: Politzer P, Murray JS (eds) Energetic materials. Part 2. Detonation, combustion. Elsevier, Amsterdam, pp 25-52, ch 2
26. Stewart RF (1979) Chem Phys Lett 65:335-342
27. Klein CL, Stevens ED (1988) In: Liebman JF, Greenberg A (eds) Structure and reactivity. VCH, New York, pp 25-64, ch 2
28. Politzer P, Murray JS (2002) Theor Chem Acc 108:134-142
29. Ayers PW (2007) Chem Phys Lett 438:148-152
30. Murray JS, Politzer P (2011) WIREs Comp Mol Sci 1:153-163
31. Politzer P, Clark T (2005) Mol Phys 103:891-895
32. Bader RFW, Carroll MT, Cheeseman JR, Chang C (1987) J Am Chem Soc 109:7968-7979
33. Murray JS, Lane P, Politzer P (1998) Mol Phys 93:187-194
34. Murray JS, Concha MC, Politzer P (2009) Mol Phys 107:89-97
35. Kohno Y, Maekawa K, Tsuchioka T, Hashizume T, Imamura A (1994) Combust Flame 96:343-350
36. McCrone WC (1999) Chem&Eng News, July 5, p 2
37. Kitaigorodski AI (1961) Organic chemical crystallography. Consultants Bureau, New York
38. Dunitz JD, Filippini G, Gavezzotti A (2000) Tetrahedron 56:6595- 6601
39. Stine JR (1990) J Energ Mater 8:41-73
40. Ammon HL (2001) Struct Chem 12:205-212, and references cited
41. Eckhardt CJ, Gavezzotti A (2007) J Phys Chem B 111:3430-3437
42. Tsai DH (1996) Mat Res Soc Symp Proc 418:281-286
43. Rice BM, Mattson W, Trevino SF (1998) Phys Rev E 57:5106-5111
44. Kuklja MM, Kunz AB (1999) J Appl Phys 86:4428-4434
45. ManaaMR(2003) In: Politzer P,Murray JS (eds) Energeticmaterials, Part 2. Detonation, combustion, ch 4. Elsevier, Amsterdam
46. Tarver CM, Urtiew PA, Tran TD (2005) J Energ Mater 23:183-203
47. Lemons DS, Lund CM (1999) Am J Phys 67:1105-1108
48. Maffre P, Peyrard M (1992) Phys Rev B 45:9551-9561
49. Dick JJ (1984) Appl Phys Lett 44:859-861
50. Dick JJ, Mulford RN, Spencer WJ, Pettit DR, Garcia E, Shaw DC (1991) J Appl Phys 70:3572-3587
51. Yoo CS, Holmes NC, Souers PC, Wu CJ, Ree FH, Dick JJ (2000) J Appl Phys 88:70-75
52. Kunz AB (1996) Mat Res Soc Symp Proc 418:287-292
53. Piermarini GJ, Block S, Miller PJ (1989) J Phys Chem 93:457-462
54. Zhang C (2007) J Phys Chem B 111:14295-14298
55. Pospíšil M, Vávra P, Concha MC, Murray JS, Politzer P (2011) J Mol Model 17:2569-2574
56. Kuklja MM (2001) J Phys Chem B 105:10159-10162
57. Sharia O, Kuklja MM (2012) J Am Chem Soc 134:11815-11820
58. Sharia O, Kuklja MM (2012) J Phys Chem C 116:11077-11081
59. Roszak S, Keegstra PB, O'Neal DW, Hariharan PC, Kaufman JJ (1989) Int J Quantum Chem 36:353-368
60. Zhang C (2013) J Mol Model 19:477-483
61. Pospíšil M, Vávra P, Concha MC,Murray JS, Politzer P (2010) J Mol Model 16:895-901
62. Politzer P, Murray JS (1998) J Mol Struct (Theochem) 425: 107-114
63. Clark T, Murray JS, Lane P, Politzer P (2008) J Mol Model 14:689-697
64. Politzer P, Murray JS, Clark T (2013) Phys Chem Chem Phys 15: 11178-11189
65. Politzer P,Martínez J,Murray JS, ConchaMC, Toro-Labbé A (2009) Mol Phys 107:2095-2101
66. Rice BM, Byrd EFC (2013) J Comput Chem 34:2146-2151
67. Simpson RL, Urtiew PA, Ornellas DL, Moody GL, Scribner KJ, Hoffman DM (1997) Propell Explos Pyrotech 22:249-255
68. Archibald TG, Gilardi R, Baum K, George C (1990) J Org Chem 55: 2920-2924
69. Wilson WS, Bliss DE, Christian SL, Knight DJ (1990) Explosive Properties of Polynitroaromatics, Report No NWC TP 7073, Naval Weapons Center, China Lake, CA
70. Gilardi RD, Butcher RJ (2001) Acta Cryst E57:657-658
71. Pagoria PF, Lee GS, Mitchell AR, Schmidt RD (2002) Thermochim Acta 384:187-204
72. Gaussian 09, Revision A.1, Frisch MJ.; Trucks GW, Schlegel HB, Scuseria GE, Robb MA et al. (2009) Gaussian Inc, Wallingford, CT
73. Bulat FA, Toro-Labbé A, Brinck T, Murray JS, Politzer P (2010) J Mol Model 16:1679-1693
74. Murray JS, Shields ZP-I, Lane P, Macaveiu L, Bulat FA (2013) J Mol Model 19:2825-2833
75. Rowland RS, Taylor R (1996) J Phys Chem 100:7384-7391
76. Bondi A (1964) J Phys Chem 68:441-451
77. Fried LE, Manaa MR, Pagoria PF, Simpson RL (2001) Annu Rev Mater Res 31:291-321
78. Mathieu D (2013) J Phys Chem A 117:2253-2259
79. Politzer P, Concha MC, Grice ME, Murray JS, Lane P (1998) J Mol Struct (Theochem) 452:75-83