Decomposition of Condensed Phase Energetic Materials: Interplay between Uni- and Bimolecular Mechanisms

2014 ◽  
Vol 136 (11) ◽  
pp. 4192-4200 ◽  
Author(s):  
David Furman ◽  
Ronnie Kosloff ◽  
Faina Dubnikova ◽  
Sergey V. Zybin ◽  
William A. Goddard ◽  
...  
Keyword(s):  
Condensed Phase ◽  
Energetic Materials

COMBUSTION OF ENERGETIC MATERIALS GOVERNED BY REACTIONS IN THE CONDENSED PHASE

2010 ◽  
Vol 9 (2) ◽  
pp. 147-192 ◽  
Author(s):  
Valery P. Sinditskii ◽  
Viacheslav Yu. Egorshev ◽  
Valery V. Serushkin ◽  
Anton I. Levshenkov ◽  
Maxim V. Berezin ◽  
...  
Keyword(s):  
Condensed Phase ◽  
Energetic Materials

Thermal Decomposition of Energetic Materials 26. Simultaneous Temperature Measurements of the Condensed Phase and Rapid-Scan FT-IR Spectroscopy of the Gas Phase at High Heating Rates

1987 ◽  
Vol 41 (7) ◽  
pp. 1147-1151 ◽  
Author(s):  
J. T. Cronin ◽  
T. B. Brill
Keyword(s):  
Real Time ◽  
Condensed Phase ◽  
Energetic Materials ◽  
Buffer Gas ◽  
Heating Rates ◽  
Decomposition Products ◽  
Gaseous Products ◽  
Rapid Scan ◽  
Ft Ir ◽  
Better Than

Rapid-scan infrared spectroscopy (RSFT-IR) with better than 100-ms temporal resolution has been used to quantify the gas decomposition products of energetic materials in real time at various heating rates up to 800°C/s and under buffer gas pressures of 1 to 1000 psi. A new method is described that permits simultaneous real-time recording of the temperature of the condensed phase and of the IR spectra of the gaseous products under the above conditions. Endothermic and exothermic events in the condensed phase can now be correlated with the evolved gases under conditions approaching those of combustion. The design and procedure for using the cell are given and are applied to the thermolysis of 1,7-diazido-2,4,6-trinitro-2,4,6-triazaheptane (DATH) and pentaery-thrityltetrammonium nitrate (PTTN).

Laminar, cellular, transverse, and multiheaded pulsating detonations in condensed phase energetic materials from molecular dynamics simulations

2014 ◽  
Vol 90 (3) ◽  
Author(s):  
Vasily V. Zhakhovsky ◽  
Mikalai M. Budzevich ◽  
Aaron C. Landerville ◽  
Ivan I. Oleynik ◽  
Carter T. White
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Condensed Phase ◽  
Energetic Materials ◽  
Dynamics Simulations

Importance of Polarization in Simulations of Condensed Phase Energetic Materials

1999 ◽  
Vol 103 (44) ◽  
pp. 9392-9393 ◽  
Author(s):  
Michael A. Johnson ◽  
Thanh N. Truong
Keyword(s):  
Condensed Phase ◽  
Energetic Materials

The thermochemistry and reaction pathways of energetic material decomposition and combustion

1992 ◽  
Vol 339 (1654) ◽  
pp. 365-376 ◽  
Keyword(s):  
Condensed Phase ◽  
Energetic Materials ◽  
Energetic Material ◽  
Theoretical Method ◽  
Chemical Processes ◽  
Reaction Pathways ◽  
Quantum Chemical Methods ◽  
Solvation Energies ◽  
Moller Plesset ◽  
Ignition And Combustion

The chemical processes involved in the decomposition and combustion of energetic materials have been investigated theoretically using quantum chemical methods to determine the thermochemistry and reaction pathways. The Bond-Additivity-Corrected Moller-Plesset fourth-order perturbation theory method (BAC-MP4) has been used to determine heats of formation and free energies of reaction intermediates of decomposition and combustion. In addition, the BAC-MP4 method has been used to determine reaction pathways involving these intermediates. A theoretical method for calculating solvation energies has been developed to treat the non-idealities of high pressure and the condensed phase. The resulting chemical processes involving decomposition, ignition and combustion are presented for nitramines and nitromethane. Differences in decomposition mechanisms for the condensed phase and gas phase are discussed. In addition, we discuss the effects that amines can have on the initial stages of condensed-phase nitromethane decomposition. Bond dissociation energies for nitro-triazoles are compared with those of other nitro compounds.

Hot-spot ignition of condensed phase energetic materials

1996 ◽  
Vol 12 (4) ◽  
pp. 680-690 ◽  
Author(s):  
David L. Bonnett ◽  
P. Barry Butler
Keyword(s):  
Condensed Phase ◽  
Energetic Materials ◽  
Hot Spot

scholarly journals Some nitrogen-rich heterocycles derivatives as potential explosives and propellants: A theoretical study

2016 ◽  
Vol 81 (6) ◽  
pp. 687-695
Author(s):  
Dany Frem
Keyword(s):  
Condensed Phase ◽  
Detonation Velocity ◽  
Energetic Materials ◽  
Theoretical Study ◽  
Specific Impulse ◽  
Heat Of Formation ◽  
Rocket Propellant ◽  
Crystal Density ◽  
Detonation Velocity And Pressure ◽  
Thermochemical Code

Four types of nitrogen-rich heterocycles substituted with -NO2, -NHNO2 and -C(NO2)3 explosophoric groups were explored as potential explosives and propellants materials. The calculated crystal density (?0)and the condensed phase heat of formation (?H?0f)for each of the twelve structures investigated shows that all these derivatives possess high (1.834-1.980 g cm-3)(?H?0f) and (605-2130 kJ kg-1) values. Interesting properties such as detonation velocity (D), pressure (P) and specific impulse (Isp) were calculated using the Kamlet-Jacobs method and ISPBKW thermochemical code. Detonation velocity and pressure in excess of 8.44 km s-1 and 32.87 GPa was obtained in all cases. Furthermore, trinitromethyl substituted derivatives shows performance exceeding that of HMX with an estimated D = 9.32-9.72 km s-1 and P = 40.61-43.82 GPa. Some -NO2 and -NHNO2 substituted derivatives were shown to be impact insensitive while retaining good detonation performance and thus are regarded as potential replacement for current RDX -based explosives. Finally, the calculated specific impulse (Isp between 248 and 270 s) of all investigated derivatives indicate that these energetic materials can be considered as possible ingredient in future rocket propellant compositions.

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