Decomposition of Energetic materials

Brill, T. B., Brush, P. J., and Patil, D. G., Thermal Decomposition of Energetic Materials 60. Major Reaction Stages of a Simulated Burning Surface of NH4CIO4, Combustion and Flame, Vol. 94,1993, pp. 70-76. 

Beal, R. W., and Brill, T. B., Thermal Decomposition of Energetic Materials 78. Vibrational and Heat of Formation Analysis of Furazans by DFT, Propellants, Explosives, Pyrotechnics, Vol. 25, 2000, pp. 247-254. 

B.D. Roos, T.B. Brill, Thermal Decomposition of Energetic Materials 82. Correlations of Gaseous Products with the Composition of Aliphatic Nitrate Esters, Combust. Flame, 128(1-2) (2002) 181-190. Y. Oyumi,... 

T.B. Brill, K.J. James, Kinetics and Mechanisms of Thermal Decomposition of Nitroaromatic Explosives, J. Phys. Chem., 93 (1993) 2667-2692. ibid Thermal Decomposition of Energetic Materials. 61 Perfidy in the Amino-2,4,6-Trinitrobenzene Series of Explosives, J. Phys. Chem. 97(34) (1993) 8752-8758. ibid. Thermal Decomposition of Energetic Materials. 62 Reconciliation of the Kinetics and Mechanisms of TNT on the Time Scale from Microseconds to Hours, J. Phys. Chem., 97(34) (1993) 8759-8763. 

N. L. Garland, H. D. Ladouceur, A.P. Baronavski, H.H. Nelson, Laser-Induced Decomposition of Energetic Materials JANNAF 35th Combustion Subcom 17th Propulsion Syst. Hazards Sub. Tucson, AZ, 1998 pp 161-166. 

Y. Oyumi, T. B.Brill, Thermal Decomposition of Energetic Materials. 4. High-Rate, In Situ, Thermolysis of the Four, Six, and Eight Membered, Oxygen-Rich, Gem-Dinitroalkyl Cyclic Nitramines, TNAZ, DNNC, and HNDZ, Combust. Flame, 62 (1985) 225-231. 

G.K. Williams, T.B. Brill, Thermal Decomposition of Energetic Materials 68. Decomposition and Sublimation Kinetics of NTO and Evaluation of Prior Kinetic Data, J. Phys. Chem., 99 (1995) 12536-12539. 

B.C. Tappan, C.D. Incarvito, A.L. Rheingold, T.B. Brill, Thermal Decomposition of Energetic Materials 79 Thermal, Vibrational, and X-ray Structural Characterization of Metal Salts of Mono- and Di-Anionic 5-Nitraminotetrazole Thermochim. Acta, 384(2002) 113-120. 

Molecular dynamics simulations are attractive because they can provide not only quantitative information about rates and pathways of reactions, but also valuable insight into the details of ho y the chemistry occurs. Furthermore, a dynamical treatment is required if the statistical assumption is not valid. Yet another reason for interest in explicit atomic-level simulations of the gas-phase reactions is that they contribute to the formulation of condensed-phase models and, of course, are needed if one is to include the initial stages of the vapor-phase chemistry in the simulations of the decomposition of energetic materials. These and other motivations have lead to a lot of efforts to develop realistic atomic-level models that can be used in MD simulations of the decomposition of gas-phase energetic molecules. 

It is likely that theoretical methods, both ab initio and MD simulations, will be needed to resolve the complicated chemical decomposition of energetic materials. There are species and steps in the branching, sequential reactions that cannot be studied by extant experimental techniques. Even when experiments can provide some information it is often inferred or incomplete. The fate of methylene nitramine, a primary product observed by Zhao et al. [33] in their IRMPD/molecular beam experiments on RDX, is a prime example. Rice et al. [99, 100] performed extensive classical dynamics simulations of the unimolecular decomposition of methylene nitramine in an effort to help clarify its role in the mechanism for the gas-phase decomposition of RDX. 

Beach, S., Latham, D., Sidgwick, C., Hanna, M. and York, P. (1999). Control of the physical form of salmeterol xinofoate. Org. Process Res. Develop., 3, 370-6. [256] Beal, R. W. and Brill, T. B. (2000). Thermal decomposition of energetic materials 77. Behavior of N-N bridged bifurazan compounds on slow and fast heating. Propell Explos. Pyrot., 25, 241-6. [275]... 

Oyumi, Y. and Brill, T. B. (1985). Thermal decomposition of energetic materials. 6. Solid-phase transitions and the decomposition of 1,2,3-triaminoguanidinium nitrate. J. Phys. Chem., 89,4325-9. [284]... 

Oyumi, Y, Brill, T. B. and Rheingold, A. L. (1987 ) Thermal decomposition of energetic materials. A comparison of energetic materials and thermal reactivity of an acyclic and cyclic tetramethylenetetranitramine pair. Thermochim. Acta, 114, 209-25. [285]... 

Equilibrium MD simulations can provide valuable information about the thermal decomposition of energetic materials and can also enable the exploration of phenomena with time-scales much longer than in shockwaves. As an example, we studied the decomposition and subsequent reactions of RDX under various temperatmes (between T = 1200 K and T = 3000 K) and densities (at low density, 0.21 g/cm near normal density, 1.68 g/cm and under compression, 2.11 g/cm ), using MD with RDX interactions given by the reactive potential ReaxFF. 

The techniques used in these experiments have several features tant for the study of the decomposition of energetic materials. First, the excitation step using the CO2 laser infrared multiphoton absorption provides a way of heating the molecule under isolated conditions. After an initial coherent multiphoton absorption step, the infrared photons are sequentially absorbed, proceeding through the high density of states legton... 

Melirrs CF (1990) Thermochemical modeling I. Application to decomposition of energetic materials. In Chemistry and Physics of Energetic Materials. Birlirsu SN (ed), Kluwer, Dordrecht Miller JA, Kee RJ, Westbrook CK (1990) Chemical kinetics and combustion modeling. Atm Rev Phy Chem 41 345-387... 

Tappan BC, Brill TB (2003) Thermal decomposition of energetic materials 85 Cryogels of nanoscale hydrazinium perchlorate in resorcinol-formaldehyde. Propellants Explosives and Pyrotechnics 28(2) 72-76. Li J, Brill TB (2005) Nanostructured energetic composites of CL-20 and binders by sol-gel methods. Propellants Explosives and Pyrotechnics 31(1) 61-69. 

Providing structural information for sample components down to nanogram levels, TG/FT-IR applications include decomposition studies of polymers and laminates [ 123]. the analysis of coal, oil shales, and petroleum source rocks [124], [125], and the determination of activation energies [126] and thermal decomposition of energetic materials [127],... 

From what has been said so far, and from the published papers [6,7,9,14, 16,98,145,151-153] it follows that there exist logical relationships between the characteristics of low-temperature thermal decomposition and those of initiation and detonation, respectively. The homolytic character of primary fission in both the detonation and low-temperature thermal decompositions of energetic materials (for relevant quotations, see [9]) was a motive for Zeman to use the Evans-Polanyi-Semenov equation (E-P-S) [ 168] to study the chemical micro-mechanism governing initiation of energetic materials [9]. A relationship formally similar to the E-P-S equation can also be obtained by mutual comparison of the dependences shown in Figs. 2 and 17 it has the following form ... 

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... 

In view of the important role that the C-NO2 and N-NO2 bonds appear to play in triggering the decomposition of energetic materials [6-13,18,26,27], it may be anticipated that sensitivity will increase as the stability or strength of one or more of these bonds decreases. Within this framework, we have foimd it best to treat nitroaromatics, nitramines and nitroaliphatics separately, in our ongoing effort to develop relationships between molecular properties and sensitivities. 

Decomposition of Energetic Materials 37. Simultaneous Mass Change... 

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