152
4 Vibrational Up-Pumping in Some Molecular Energetic Materials
• Explicit consideration of anharmonicity constants may prove important in further
resolving differences in predicted sensitivities.
• In this model, the phonon bath has been assumed to remain unchanged by uppumping. This is clearly not a realistic assumption. Further work is required to
include this consideration.
• Further investigation is required to unambiguously define the phonon bath region,
particularly in cases such as NTO.
The addition of temperature opens the door to very many possibilities within
the model presented in this chapter. In particular in its ability to introduce a shock
temperature to model the effects of different input energies. However, an impact is
associated with compression of the sample, which has been neglected in this work.
Explicit consideration for the effect of pressure on the vibrational structure will
therefore be a great asset to developing this model further.
References
1. Simpson RL, Urtiew PA, Ornellas DL, Moody GL, Scribner KJ, Hoffman DM (1997) CL-20
Performance exceeds that of HMX and its sensitivity is moderate. Propellants Explos Pyrotech
22:249–255
2. Storm CB, Stine JR, Kramer JF (1990) Sensitivity relationships in energetic materials. In:
Bulusu SN (ed) Chemistry and physics of energetic materials. Springer, Dordrecht, pp 605–639
3. Kamlet MJ, Adolph HG (1979) The relationship of impact sensitivity with structure of organic
high explosives II polynitroaromatic explosives. Propellants Explos Pyrotech 4(2):30–34
4. Tsyshevsky RV, Sharia O, Kuklja MM (2016) Molecular theory of detonation initiation: insight
from first principles modeling of the decomposition mechanisms of organic nitro energetic
materials. Molecules 21:236
5. Murray JS, Lane P, Politzer P (1995) Relationships between impact sensitivities and molecular
surface electrostatic potentials of nitroaramatic and nitroheterocyclic molecules. Mol Phys
85(1):1–8
6. Zhang J, Zhang Q, Vo TT, Parrish DA, Shreeve JM (2015) Energetic salts with stacking and
hydrogen-bonding interactions lead the way to future energetic materials. J Am Chem Soc
137(4):1697–1704
7. Rice BM, Sahu S, Owens FJ (2002) Density functional calculations of bond dissociation energies for NO 2 scission in some nitroaromatic molecules. J Mol Struct Theochem
583(1):69–72
8. Song XS, Cheng XL, Yang XD, He B (2006) Relationship between the bond dissociation energies and impact sensitivities of some nitro-explosives. Propellants Explos Pyrotech
31(4):306–310
9. Kuklja MM, Rashkeev SN, Zerilli FJ (2006) Shear-strain induced decomposition of 1,1Diamino-2,2-Dinitroethylene. Appl Phys Lett 89(7):071904
10. Kuklja MM, Rashkeev SN (2007) Shear-strain-induced chemical reactivity of layered molecular crystals. Appl Phys Lett 90:15
11. Mathieu D (2016) Physics-based modeling of chemical hazards in a regulatory framework:
comparison with quantitative structure-property relationship (QSPR) methods for impact
sensitivities. Ind Eng Chem Res 55(27):7569–7577
12. Fayet G, Rotureau P (2014) Development of simple QSPR models for the impact sensitivity
of nitramines. J Loss Prev Process Ind 30(1):1–8
4 Vibrational Up-Pumping in Some Molecular Energetic Materials
• Explicit consideration of anharmonicity constants may prove important in further
resolving differences in predicted sensitivities.
• In this model, the phonon bath has been assumed to remain unchanged by uppumping. This is clearly not a realistic assumption. Further work is required to
include this consideration.
• Further investigation is required to unambiguously define the phonon bath region,
particularly in cases such as NTO.
The addition of temperature opens the door to very many possibilities within
the model presented in this chapter. In particular in its ability to introduce a shock
temperature to model the effects of different input energies. However, an impact is
associated with compression of the sample, which has been neglected in this work.
Explicit consideration for the effect of pressure on the vibrational structure will
therefore be a great asset to developing this model further.
References
1. Simpson RL, Urtiew PA, Ornellas DL, Moody GL, Scribner KJ, Hoffman DM (1997) CL-20
Performance exceeds that of HMX and its sensitivity is moderate. Propellants Explos Pyrotech
22:249–255
2. Storm CB, Stine JR, Kramer JF (1990) Sensitivity relationships in energetic materials. In:
Bulusu SN (ed) Chemistry and physics of energetic materials. Springer, Dordrecht, pp 605–639
3. Kamlet MJ, Adolph HG (1979) The relationship of impact sensitivity with structure of organic
high explosives II polynitroaromatic explosives. Propellants Explos Pyrotech 4(2):30–34
4. Tsyshevsky RV, Sharia O, Kuklja MM (2016) Molecular theory of detonation initiation: insight
from first principles modeling of the decomposition mechanisms of organic nitro energetic
materials. Molecules 21:236
5. Murray JS, Lane P, Politzer P (1995) Relationships between impact sensitivities and molecular
surface electrostatic potentials of nitroaramatic and nitroheterocyclic molecules. Mol Phys
85(1):1–8
6. Zhang J, Zhang Q, Vo TT, Parrish DA, Shreeve JM (2015) Energetic salts with stacking and
hydrogen-bonding interactions lead the way to future energetic materials. J Am Chem Soc
137(4):1697–1704
7. Rice BM, Sahu S, Owens FJ (2002) Density functional calculations of bond dissociation energies for NO 2 scission in some nitroaromatic molecules. J Mol Struct Theochem
583(1):69–72
8. Song XS, Cheng XL, Yang XD, He B (2006) Relationship between the bond dissociation energies and impact sensitivities of some nitro-explosives. Propellants Explos Pyrotech
31(4):306–310
9. Kuklja MM, Rashkeev SN, Zerilli FJ (2006) Shear-strain induced decomposition of 1,1Diamino-2,2-Dinitroethylene. Appl Phys Lett 89(7):071904
10. Kuklja MM, Rashkeev SN (2007) Shear-strain-induced chemical reactivity of layered molecular crystals. Appl Phys Lett 90:15
11. Mathieu D (2016) Physics-based modeling of chemical hazards in a regulatory framework:
comparison with quantitative structure-property relationship (QSPR) methods for impact
sensitivities. Ind Eng Chem Res 55(27):7569–7577
12. Fayet G, Rotureau P (2014) Development of simple QSPR models for the impact sensitivity
of nitramines. J Loss Prev Process Ind 30(1):1–8