Abstract
The article presents a survey of the development trends in studies of sensitivity (initiation reactivity) of energetic materials (EMs) over the last nine years, focusing mainly on impact and shock sensitivities. Attention is given to the initiation by heat, laser, electrostatic discharge, impact and shock, including the influence of hydrostatic compression, crystal defects, molecular structure and desensitizing admixtures on the initiation reactivity. Problems of the initiation of nitromethane are examined with a special accent. It is stated that one of the best-developed theories for such studies is Dlott's Model of the Multiphonon Up-Pumping. Also significant is the model based on Non-Equilibrium Zeldovich–von Neuman–Döring theory. Very important are approaches devised by Politzer and Murray, updated by Price et al. as a hybrid model of prediction of the impact sensitivity of CHNO explosives. The physical organic chemistry approach to the sensitivity problem (POC model) is discussed with special emphasis. In this way it has been found that the electron structure and close neighborhood of the primarily leaving nitro group are dominant factors in the initiation by shock, electric spark and heat of polynitro compounds.
Access this chapter
Tax calculation will be finalised at checkout
Purchases are for personal use only
Preview
Unable to display preview. Download preview PDF.
References
Dlott DD (2005) Multi-phonon up-pumping in energetic materials. In: Shaw RW, Brill TB, Thompson DL (eds) Overviews of recent research on energetic materials. Adv Ser Phys Chem, vol 16. World Sci Publ Co Ptc Ltd., Singapore, p 303
Politzer P, Murray J (eds) (2003) Theor Comp Chem, vol 13. Energetic materials, Part 2, Detonation, combustion. Elsevier, Amsterdam
Fried LE, Manaa MR (2005) Modeling the reactions of energetic materials in the condensed phase. In: Shaw RW, Brill TB, Thompson DL (eds) Overviews of recent research on energetic materials. Adv Ser Phys Chem, vol 16. World Sci Publ Co Ptc Ltd., Singapore, p 275
Rice BM (2005) Application of theoretical chemistry in assesing energetic materials for performance and sensitivity. In: Shaw RW, Brill TB, Thompson DL (eds) Overviews of recent research on energetic materials. Adv Ser Phys Chem, vol 16. World Sci Publ Co Ptc Ltd., Singapore, p 335
Tarver CM, Manaa RM (2004) Chemistry of detonation waves in condensed phase explosives. In: Manaa RM (ed) Chemistry at extreme conditions. Elsevier, Amsterdam, p 495
Zeman S (2003) A study of chemical micro-mechanisms of initiation of organic polynitro compounds. In: Politzer P, Murray J (eds) Theor Comp Chemistry, vol 13, Energetic materials, Part 2, Detonation, combustion. Elsevier, Amsterdam, p 25
Zeman S (2006) J Hazard Mater A132:155
Zeman S, Friedl Z, Kočí J, Pelikán V, Majzlík J (2006) Cent Eur J Energ Mater 3(3):27
Zeman S (2002) Thermochim Acta 384:137
Zeman S (1999) Thermochim Acta 333:121
Manelis GB, Nazin GM, Rubtsov YI, Strunin VA (1996) Thermal decomposition and combustion of explosives and powders. Izdat Nauka, Moscow
Zeman S, Huczala R, Friedl Z (2002) J Energet Mater 20:53
Maksimov YY, Kogut EN (1979) Tr Mosk, Khim-Tekhnol Inst Mendeleeva 104:30
Shu Y, Korssounskii BL, Nazin GM (2004) Russ Chem Rev 73(3):293
Kuklja MM (2001) J Phys Chem B105:10159
Zeman S (2000) Propellants Explos Pyrotech 25:66
Chakraborty D, Muller RP, Dasgupta S, Goddard WA III (2000) J Phys Chem A104:2261
Zhang S, Nguyen HN, Truong TN (2003) J Phys Chem A107:2981
Lur'e BA, Svetlov BS (1967) Tr Mosk, Khim-Tekhnol Inst Mendeleeva 53:40
Nazin GM, Prokudin VG, Manelis GB (2000) Russ Chem Bull 49(2):234
Park J, Chakraborty D, Jamindra S, Xia WS, Lin MC, Bedford C (2002) Thermochim Acta 384:101
Sorescu DC, Alavi S, Thompson DL (2005) Theoretical and computational studies of energetic salts. In: Manaa MR (ed) Chemistry at extreme conditions. Elsevier, Amsterdam, p 431
Oxley JC, Smith JL, Chen H (2002) Thermochim Acta 384:91
Loebbecke S, Schuppler H, Schweikert W (2003) J Thermal Anal Calorim 72:453
Gong XD, Xiao HM, Dong HS (1998) Chin J Chem 16(4):311
Gong XD, Xiao HM, Dong HS (1999) Chem Res Chin Univ 15(2):152
Gu ZM, Fan JF, Xiao HM, Dong HS (2000) Chem Res Chin Univ 16:21
Xiao H, Fan J, Gu Z, Dong H (1998) Chem Phys 226:15
Fan J, Gu Z, Xiao H, Dong H (1998) J Phys Org Chem 11:177
Dubnikova F, Kosloff R, Almong J, Zeiri Y, Boese R, Itzhaky H, Alf A, Keiman E (2005) J Am Chem Soc 127:1146
Adri CT, van Duin ACT, Zeiri Y, Dubnikova F, Kosloff R, Goddard W (2005) J Am Chem Soc 127:11053
Okovytyy S, Kholod Y, Qasim M, Fredrickson H, Leszczynski J (2005) J Phys Chem A109:2964
Xu XJ, Xiao HM, Ju XH, Gong XD (2005) Youji Huaxue 25(1):536. Quoted in: Chem Abstr (2006) 144:173738
Manaa MR, Fried LF, Melius CF, Elstner M, Frauenheim T (2002) J Phys Chem A106:9024
Manaa MR, Fried LE, Reed EJ (2003) J Comput Aided Mater Des 10:75
Reed EJ, Fried LE, Manaa MR, Joannopoulos JD (2005) A multi-scale approach to molecular dynamic simulations of shock waves. In: Manaa RM (ed) Chemistry at extreme conditions. Elsevier, Amsterdam, p 297
Čapková P, Pospíšil M, Vávra P, Zeman S (2003) Characterization of explosive materials using molecular dynamics simulations. In: Politzer P, Murray J (eds) Theoretical and computational chemistry, vol 13, Energetic Materials, Part 1, Decomposition, crystal and molecular properties. Elsevier, Amsterdam, p 49
Pospíšil M, Vávra P (2005) In: Vágenknecht J (ed) Proc 8th Seminar New Trends in Research of Energetic Materials. Univ. of Pardubice, p 302
Sorescu DC, Rice BM, Thompson DL (2003) Molecular dynamic simulations of energetic materials. In: Politzer P, Murray J (eds) Theoretical and computational chemistry, vol 13, Energetic Materials, Part 1, Decomposition, crystal and molecular properties. Elsevier, Amsterdam, p 125
Tarzhanov VI (2003) Fiz Goreniya Vzryva 39(2):3
Bourne NK (2000) Proc R Soc London A457:1401
Iliushin MA, Tselinskii IV (2000) Zh Prikl Khim 73(3):1233
Aluker ED, Aduev BP, Belokurov GM, Tupitsin EV (2005) Fiz Goreniya Vryva 41(2):116
Aduev BP, Aluker ED, Belokurov GM, Zakharov YA, Krechetov AG (1999) J Experim Theor Phys 89(1):906
Kuklja MM, Aduev BP, Aluker ED, Krasheninin VI, Krechetov AG, Mitrofanov AY (2001) J Appl Phys 89(7):4156
Zakharov YA, Aluker ED, Aduev BP, Belokurova GM, Krechetov AG (2002) Predvryvnye yavleniya v azidakh tyazholykh metallov (Pre-explosion effects in the heavy metal azides), Tsentr ekonom. issled. Khimmash, Moscow
Aduev BP, Aluker ED, Krechetov AG, Mitrofanov AY (2003) Fiz Goreniya Vzryva 39(1):105
Aluker ED, Krechetov AG, Mitrofanov AY, Pashpekin AS (2004) Techn Phys Letters 30(4):772
Aluker ED, Aduev BP, Krechetov AG, Mitrofanov AY, Zakharov YA (2006) Early stages of explosive decomposition of energetic materials. In: Jiang SZ (ed) Decomposition of energetic materials, Focus on Combustion research. Nova Science Publ., Inc., New York
Lisitsyn VM, Oleshko VI, Tsipilev VP (2005) Rus Phys J 48(2):109
Zhilin AY, Ilyushin MA, Tselinskii IV, Kozlov AS, Lisker IS (2003) Rus J Appl Chem 76(4):572
Korepanov VI, Lisitsyn VM, Oleshko VI, Tsipilev VP (2004) Fiz Goreniya Vryva 40(1):126
Nagayama K, Inou K, Nakahara M (2001) In: Chiba A, Tanimura S, Hokamoto K (eds) Impact Engineering and Application. Elsevier, Amsterdam, p 515
Kubota S, Nagayama K, Shimada H, Matsui K (2001) In: Chiba A, Tanimura S, Hokamoto K (eds) Impact Engineering and Application. Elsevier, New York, p 521
Capellos C (1998) In: Proc 11th Detonation Symp, Snowmass Village, Colorado, p 3
Yu H, Hambir SA, Dlott DD (2006) Ultrafast dynamics of nanotechnology energetic materials. In: Thadhani NN, Armstrong RW, Gash AE, Wilson WH (eds) Multifunctional energetic materials. Mat Res Soc Symp Proc 896:71
Skinner D, Olson D, Block-Bolten A (1997) Propellants Explos Pyrotech 23:34
Sorescu DC, Rice BM, Thompson DL (1999) J Phys Chem B103:6783
Kuklja MM, Kunz AB (2000) J Appl Phys 87(1):2215
Manaa MR (2003) Initiation and decomposition mechanism of energetic materials. In: Politzer P, Murray J (eds) Theoretical and computational chemistry, Vol. 13, Energetic materials, Part 2, Detonation, combustion. Elsevier, Amsterdam, p 71
Goto N, Yamawaki H, Tonokura K, Wakabayashi K, Yoshida M, Koshi M (2004) Mat Sci Forum, Vols. 465–466. Trans Tech Publ, Switzerland, p 189
Armstrong RW, Elban WL (2004) Dislocation in energetic materials. In: Nabarro FRN, Hirth JP (eds) Dislocation in solids. Elsevier, Amsterdam, p 404
Armstrong RW, Elban WL (2006) Mater Sci Technol 22:381
Kunz AB, Kuklja MM, Botcher TR, Russell TP (2002) Thermochim Acta 384:279
Kuklja MM, Kunz B (2001) J Appl Phys 89:4962
Kuklja MM, Rashkeev SN, Zerilli FJ (2006) Appl Phys Lett 89:071904
Coffey CS (2003) Initiation due to plastic deformation from shock or impact. In: Politzer P, Murray J (eds) Theoretical and computational chemistry, vol 13, Energetic materials, Part 2, Detonation, combustion. Elsevier, Amsterdam, p 101
Coffey CS (1998) Khim Fiz 17(1):4
Kuklja MM, Kunz AB (2000) J Phys Chem 61:35
Kuklja MM, Stefanovich EV, Kunz AB (2000) J Chem Phys 112(7):3417
Kuklja MM, Kunz AB (1999) J Phys Chem B103:8424
Holmes W, Francis RS, Fayer MD (1999) J Chem Phys 110(7):3576
Dlott DD (2003) Fast molecular processes in energetic materials. In: Politzer P, Murray J (eds) Theoretical and computational chemistry, vol 13, Energetic materials, Part 2, Detonation, combustion. Elsevier, Amsterdam, p 125
McNesby KL, Coffey CS (1997) J Phys Chem B101:3097
Ye S, Tonokura K, Koshi M (2003) Combust Flame 132:240
Alper HE, Abu-Awwad F, Politzer P (1999) J Phys Chem B103:9738
Politzer P, Murray JS, Seminario JM, Lane P, Grice ME, Concha MC (2001) J Mol Struct (Theochem) 573:1
Politzer P, Boyd S (2002) Struct Chem 13(2):105
Murray JS, Lane P, Politzer P (1998) Mol Phys 93(2):187
Politzer P, Murray JS (2003) Sensitivity correlations. In: Politzer P, Murray J (eds) Theoretical and computational chemistry, vol 13, Energetic materials, Part 2, Detonation, combustion. Elsevier, Amsterdam, p 5
Politzer P, Lane P, Concha MC (2005) Computtional determination of the energetics of boron and aluminium combustion reaction. In: Manaa RM (ed) Chemistry at extreme conditions. Elsevier, Amsterdam, p 473
Rice BM, Sahu S, Owens FJ (2002) J Mol Struct (Theochem) 583:69
Fried LE, Manaa MR, Pagoria PF, Simpson RL (2001) Annu Rev Mater Res 31:291
Rice BM, Hare JJ (2002) J Phys Chem A106:1770
Edwars J, Eybl C, Johnson B (2004) Int J Quant Chem 100:713
Chen ZX, Xiao H, Yang S (1999) Chem Phys 250:243
Türker L (2005) J Mol Struct (Theochem) 725:85
Xiao MM, Fan JF, Gong XD (1997) Propellants Explos Pyrotech 22:360
Zhang C, Shu Y, Huang Y, Zhao X, Dong H (2005) J Phys Chem B109:8978
Zhang C, Shu Y, Wang X (2005) Energ Mater 23:107
Xiao HM, Li JS, Dong HS (2000) Acta Chim Sin 58(3):297
Loginov NP, Surkova SN (2006) Fiz Goreniya Vzryva 42(1):100
Vaullerin M, Espagnacq A (1998) Propellants Explos Pyrotech 23:237
Cho SG, No KT, Goh EM, Kim JK, Shin JH, Joo YD, Seong S (2005) Bull Korean Chem Soc 26(3):399
Keshavarsz MH, Jaafari M (2006) Propellants Explos Pyrotech 31:216
Wolker FE (1998) Khim Fiz 17(1):25
Zeman S (1999) J Energ Mater 17:305
Klimenko VY, Yakoventsev MA, Dremin AN (1993) Khim Fizika 12:671
Klimenko VY (1998) Khim Fizika 17:11
Dremin AN (1999) Toward detonation theory. Springer, Berlin Heidelberg New York
Hong X, Hill JR, Dlot DD (1995) Vibrational Energy Transfer in High Explosives: Nitromethane. In: Brill TB, Russell TP, Tao VC, Wardl RB (eds) Mat Res Soc Symp Proc 418:357
Tarver CM (1997) J Phys Chem A101:4845
Tarver CM, Utriew PA, Forbes JW (2001) Khim Fiz 20(3):38
Koshi M, Ye S, Widijaja J, Tonokura K (2001) Estimation of shock sensitivity based on molecular properties. In: Chiba A, Tanimura S, Hokamoto K (eds) Impact engineering and application. Elsevier, Amsterdam, p 175
Kuklja MM (2001) Electronic excitations in initiation of chemistry in molecular solids. In: Bulatov V, Cleri F, Colombo L, Lewi L, Mousseau N (eds) Advances in materials theory and modeling, bridging over ultiple-length and time scales. Mat Res Soc Symp Proc 677:AA2.4.1
Mathieu D, Martin P, La Hargue J-P (2005) Phys Scripta T118:171
Méreau R, Mathieu D, Elstner M, Frauenheim T (2004) Phys Rev B69:104101
White CT, Swanson DR, Robertson DH (2001) Molecular dynamics simulations of detonations. In: Dressler RA (ed) Chemical dynamics in extreme environments. World Sci., Singapore, p 547
van der Hejden AEDM, Bouma RHB, van der Steen AC (2004) Propellants Explos Pyrotech 29:304
Jindal VK, Dlott DD (1998) J Appl Phys 83(5):5203
Yoo CS, Holmes NC, Souers PC, Wu CJ, Ree FH, Dick JJ (2000) J Appl Phys 88(01):70
Rice BM, Mattson W, Trevino SF (1998) Phys Rev E57(1):5106
Engelke R, Blais NC, Sheffield SA, Sander RK (2001) J Phys Chem A105:6955
Andreev SG (1998) Fiz Khim 17(1):55
Wu CJ, Ree FH, Yoo CS (2004) Propellants Explos Pyrotech 29:296
Dreger ZA, Gruzdkov YA, Gupta YM (2002) J Phys Chem B106:247
Raikova VM, Likholatov EA (2005) Propellants Explos Pyrotech 30:250
Hu WF, He TJ, Chen DM, Liu FC (2002) J Phys Chem A106(32):7294
Nguen MT, Le HT, Hajgato B, Veszpremi T, Lin MC (2003) J Phys Chem A107:4286
Arenas JF, Otero JC, Pealez D, Soto J (2003) J Chem Phys 119(15):7814
Reed EJ, Joannopoulos JD, Laurence E (2000) Phys Rev B: Condens Matter Mater Phys 62:16500
Margetis D, Kaxiras E, Elstner M, Frauenheim T, Manaa MR (2002) J Chem Phys 117:788
Zhang XX, Bauer SH (1997) J Phys Chem B101:8717
Glaborg P, Bendsen AB, Miller JA (1999) Int J Chem Kinet 31:591
Winey JM, Gupta YM (1997) J Phys Chem B101:10733
Blais NC, Engelke R, Sheffield SA (1997) J Phys Chem A101:8285
Bouyer V, Darbord I, Herve P, Baudin G, Le Gallic C, Clément F, Chavent G (2006) Combust Flame 144:139
Leiber CO (2003) Assesment of safety and risk with a microscopic model of detonation. Elsevier, Amsterdam
Bharatam PV, Lammertsma K (2003) Nitro-aci-nitro tautomerizm in high-energetic compounds. In: Politzer P, Murray J (eds) Theoretical and computational chemistry, vol 13, Energetic materials, Part 1, Detonation, combustion. Elsevier, Amsterdam, p 61
Ferm EN (1999) Propellants Explos Pyrotech 24:1
Gruzdkov YA, Gupta YM (1998) J Phys Chem A102:2322
Woods E III, Dessiaterik Y, Miller RE, Baer T (2001) J Phys Chem A105:8273
Engelke R, Schiferel D, Storm CB, Earl WI (1988) J Phys Chem 92:6815
Nabatov SS, Zakushev VV, Dremin AN (1975) Fiz Goreniya Vryva 11:300
Engelke R, Sheffield SA, Stacy HL, Quintana JP (2005) Phys Fluids 17:096102
Cudzilo S, Trzcinski WA (1999) Pol J Tech Phys 40(2):223
Andreev SG, Babkin AV, Baum FN, Imkhovik NA, Kobylkin IF, Kolpakov VI, Ladov SV, Odintsov VA, Orlenko LP, Okhitin VN, Selivanov VV, Solovev VS, Stanyukovich KP, Chelyshev VP, Shekhte BI (2002) Fizika vzryva, Tom 1 (Physics of explosion, vol 1). Fizmatlit, Moscow
Licht H-H (2000) Propellants Explos Pyrotech 25:126
Yang S, Yue S (2003) HanNeg CaiLiao 11(4):231
Agrawal JP (1998) Progr Energy Combust Sci 24:1
Pagoria PF, Lee GS, Mitchell AR, Schmidt RD (2002) Thermochim Acta 384:187
Chapman RD, Wilson WS, Fronabarger JW, Merwin LH, Ostrom GS (2002) Thermochim Acta 384:229
Talawar MB, Sivabalan R, Asthana SN, Singh H (2005) Fiz Goreniya Vzryva 41(3):29
Zeman S (1980) Thermochim Acta 41:199
Zeman S (1998) In: Proc 29th Int Annual Conf on ICT, Karlsruhe, p 141/1
Zeman S, Krupka M (2003) Propellants Explos Pyrotech 28:301
Zeman S, Krupka M (2003) Propellants Explos Pyrotech 28:249
Clawson JS, Strohmeier M, Stueber D, Orend AM, Baric DH, Asay BA, Hiskey MA, Pugmire RJ, Grant DM (2002) J Phys Chem A106:6352
Zeman S, Pešková M (2005) Cent Eur J Energ Mater 2(3):71
Zeman S (1997) Thermochim Acta 290:199
Zeman S, Friedl Z (2004) J Thermal Anal Calorim 77:217
Zeman S, Kohlíček P, Maranda M (2003) Thermochim Acta 398:185
Kissinger HE (1957) Anal Chem 29:1702
Zeman S (2003) Propellants Explos Pyrotech 28:308
Kamlet MJ, Jacobs SJ (1968) J Chem Phys 48:23
Pepekin VI, Makhov NM, Lebedev YA (1977) Dokl Akad Nauk SSSR 230:852
TITAN (2001) v.1.0.8. Wavefunction. Schrödinger, USA
Zeman S, Zemanová E (2004) J Energ Mater 22:171
Zeman S, Friedl Z, Roháč M (2007) Thermochim Acta 451:105
Zeman S, Friedl Z (2004) Centr Eur J Energet Mater 1:1
Galwey AK, Brown ME (1999) Thermal decomposition of ionic solids. Elsevier, Amsterdam, p 22
Kohno Y, Ueda K, Imamura A (1996) J Phys Chem 100:4701
Bondi A (1968) Physical properties of molecular crystals, liquids, and glasses. Wiley, New York
Zeman S, Shu Y, Wang X (2005) Cent Eur J Energ Mater 2(4):47
Belmas R, Bry A, David C, Gautier L, Keromnés A, Thevenot G, Le Gallic C, Chenault J, Guillaument G (2004) Propellants Explos Pyrotech 29:282
Koroban VA, Maksimov YY (1968) Khim Khim Tekhnol 11:1032
Semenov NN (1958) Some problems of chemical kinetics and of reaction capability. USSR Acad Sci, Moscow, p 41, p 101
Zeman S, Varga R (2005) Cent Eur J Energ Mater 2(4):77
Zeman S, Roháč M (2006) HanNeng CaiLiao 14(1):361
Zeman S (1993) Thermochim Acta 216:157
Zeman S (2006) Proc 34th NATAS Annual Conf Thermal Anal Appl, Bowling Green, August 8th, p 074.1.05.208/1
Ou Y, Wang C, Pan Z, Chen B (1999) HanNeng CaiLiao 7:100
Zeman S, Valenta P, Zema V, Jakubko J, Kamenský Z (1998) HanNeng CaiLiao 6:118
Zeman V, Kočí J, Zeman S (1999) HanNeng CaiLiao 7:127
Zeman V, Kočí J, Zeman S (1999) HanNeng CaiLiao 7:172
Zeman S, Kočí J (2000) HanNeng CaiLiao 8:18
Kočí J, Zeman V, Zeman S (2001) HanNeg CaiLiao 9:60
Wang G-X, Xiao HM, Xu X-J, Ju XH (2006) Propellants Explos Pyrotech 31(2):102
Zeman S, Kočí J, Pelikán V, Majzlík J (2006) Cent Eur J Energ Mater 3(3):45
Auzanneau M, Roux M (1995) Propellants Explos Pyrotech 20:96
Varga R, Zeman S (2006) J Hazard Mater A132:165
Varga R, Zeman S, Kouba M (2006) J Hazard Mater A137:1345
Chen Z-X, Xiao H (2000) Int J Quantum Chem 79:350
Bulusu S, Autera JR (1983) J Energ Mater 1:133
Author information
Authors and Affiliations
Corresponding author
Editor information
Rights and permissions
Copyright information
© 2007 Springer-Verlag Berlin Heidelberg
About this chapter
Cite this chapter
Zeman, S. (2007). Sensitivities of High Energy Compounds. In: Klapötke, T.M. (eds) High Energy Density Materials. Structure and Bonding, vol 125. Springer, Berlin, Heidelberg. https://doi.org/10.1007/430_2006_052
Download citation
DOI: https://doi.org/10.1007/430_2006_052
Published:
Publisher Name: Springer, Berlin, Heidelberg
Print ISBN: 978-3-540-72201-4
Online ISBN: 978-3-540-72202-1
eBook Packages: Chemistry and Materials ScienceChemistry and Material Science (R0)