Thermochemical and explosive properties

Gilbert and Voreck synthesized hexakis(azidomethyl)benzene (HAB) (45) from the reaction of hexakis(bromomethyl)benzene (44) with sodium azide in DMF. This azide has been comprehensively characterized for physical, thermochemical and explosive properties and stability. HAB is a thermally and hydrolytically stable solid and not highly sensitive to shock, friction or electrostatic charge but is sensitive to some types of impact. It shows preliminary... 

Physical (including thermochemical and explosive) properties Chemical properties of 2,4,6-trinitrotoluene Reaction with sodium sulphite Oxidation of 2,4,6-trinitrotoluene Reduction of 2,4,6-trinitrotoluene Melhylation of 2,4,6-trinitrotoluene... 

Trioitro derivatives of chlorobenzene Picryl chloride Ph> ical properties Chemical properties ] Ch]oro-2,4,5-irinitrobenzcnc Diagram of the nitration of chlorobenzene Thermochemical and explosive properties of chloronitrobenzenes Nitro derivatives of p-chlorobenzene Mononitro derivative ofp-chlorobenzene Dinitro derivative of p dichIorobenzene 2 4,6 Trinitroderivative of 1.3.S-trichtorobenzene Manufacture of l,3,5-trichloro-2.4.6-irinitrobenzenc Nitro derivatives of fluorobenzene Literature... 

Structure and physical properties Solubility of octogen Chemical properties Thermal decomposition Thermochemical and explosive properties Preparation of octogen Specification for octogen Explosives with octogen as a main aimponcnl BSX (1.7-Diacetoxy-2.4,6 trinitro-2.4,6-triazaheptanc)... 

Numerous aromatic nitro compounds have explosive properties, and thus it is important to understand the role that enthalpy of formation has on the sensitivity and long-term stability of these compounds. We will examine three nitro-substituted aromatic families for which thermochemical data can be found in the literature2,84 derivatives of nitrobenzene, aniline and toluene. The choice of these three families allows us to compare the various electronic effects exerted by the parent functional group. The parent compounds differ electronically with respect to the aromatic ring in that ... 

Though the thermodynamic energies of propellants and explosives are not determined by the thermodynamic energies of their individual components, it is important to recognize the thermochemical properties through the thermodynamic energy of each component. Table 2.7 shows Tg, Mg, 0, fp, and the combustion products of the major components used in propellants and explosives, as obtained by computations with a NASA program. ]... 

Both X-ray crystallography and electronic structure calculations using the cc-pVDZ basis set at the DFT B3LYP level have been employed to study the explosive properties of triacetone triperoxide (TATP) and diacetone diperoxide (DADP).32 The thermal decomposition pathway of TATP has been investigated by a series of calculations that identified transition states, intermediates, and the final products. Calculations predict that the explosion of TATP is not a thermochemically highly favoured event. It rather involves entropy burst, which is the result of formation of one ozone and three acetone molecules from every molecule of TATP in the solid state. 

Elucidation of the structure of a-tnniirotolaene Kinetics of the nitration of dinitroioluene to trinitrotoluene Explosive properties of TNT Toxicity of a-trinitrotoluene Metabolism of iriniiroiolucne Uns mmctrical isomers of trinitrotoluenes Physical properties Thermochemical properties Heat of crystallization Heat of combustion and of formation Heat of nitration Chemical properties Reactions With alkalis Reaction with sodium sulphite Effect of light... 

Formation heat is a basic parameter in the thermochemical calculation, which can be calculated from combustion heat of a compound according to Hess s law. The measurement accuracy of combustion heat has reached a very high level. In the design of a new explosive, in order to know its explosion properties and thermochemical properties, its formation heat can be calculated first, which is necessary to design and decide the formulation of explosive. 

Neat solution-type liquid explosives are molecular mixture of all components with the best dispersion, mixing homogeneousness, and density consistency. Liquid explosives with suspended solid particles has the liquid primary explosive as the continuous media to form a sol-gel with the help of thickening agents, and their solid phase is suspended homogeneously in the system to form a mixture system. And the solid particles are surrounded by the liquid phase solution, and there are relatively ideal dispersion and uniformity of every component. Therefore, both of these two liquid explosive mixtures have sufficient explosion thermochemical reaction conditions, which makes almost aU chemical potentials of the explosive system can be released in the explosion reaction zone. And the calculation of liquid explosives with the dispersion of solid particles can be done according to the explosion property parameters of general explosive mixtures. 

A comparison of the characteristics associated with propellant burning, explosive detonation, and the performance of conventional fuels (see Coal Gas, NATURAL Petroleum) is shown ia Table 1. The most notable difference is the rate at which energy is evolved. The energy Hberated by explosives and propellants depends on the thermochemical properties of the reactants. As a rough rule of thumb, these materials yield about 1000 cm of gas and 4.2 kj (1000 cal) of heat per gram of material. 

Exp-6 potential models can be validated through several independent means. Fried and Howard33 have considered the shock Hugoniots of liquids and solids in the decomposition regime where thermochemical equilibrium is established. As an example of a typical thermochemical implementation, consider the Cheetah thermochemical code.32 Cheetah is used to predict detonation performance for solid and liquid explosives. Cheetah solves thermodynamic equations between product species to find chemical equilibrium for a given pressure and temperature. From these properties and elementary detonation theory, the detonation velocity and other performance indicators are computed. 

The principal feature of this relationship is that F values are derived solely from molecular formulae and chemical structures and require no prior knowledge of any physical, chemical or thermochemical properties other than the physical state of the explosive that is, explosive is a solid or a liquid [72]. Another parameter related to the molecular formulae of explosives is OB which has been used in some predictive schemes related to detonation velocity similar to the prediction of bri-sance, power and sensitivity of explosives [35, 73, 74]. Since OB is connected with both, energy available and potential end products, it is expected that detonation velocity is a function of OB. As a result of an exhaustive study, Martin etal. established a general relation that VOD increases as OB approaches to zero. The values of VOD calculated with the use of these equations for some explosives are given in the literature [75] and deviations between the calculated and experimental values are in the range of 0.46-4.0%. 

OB to COj -45%, yel rhomb crysts, mp 122°, d 1.76g/cc. In recent years PA has fallen out of favor as an expl. Consequently, modern literature on PA is not voluminous and this article of necessity draws heavily upon older literature. The article is divided into the following sections I. Historical II. Physical Properties, Solubility and Toxicity III. Thermochemical Data IV. Chemical Properties V. Specifications Analytical VI. Uses VII. Preparation VIII. Explosive Characteristics and IX. References... 

In Section I, Chemistry of Explosives, methods were described that enable one to estimate detonation properties (detonation velocity D and detonation pressure Pcj) from the molecular structure of an explosive. This section gives an alternate method that utilizes the thermochemical properties of an explosive in order to estimate the values of these two output properties. This method was developed by M. J. Kamlet and S. J. Jacobs of the Naval Ordnance Laboratory in White Oak, MD (Ref 9) and is referred to in this text as the KJ method. 

As an addition a CD containing a demo version of the ICT-Database of Thermochemical Values and information about the ICT-Thermody-namic-Code ist attached to the book. The full version of the database contains detailed information of more than 14,000 substances, including structure formulae, oxygen balance, densities and enthalpies of formation. The Code may be used for calculating properties of formulations like the heat of explosion or specific impulse of explosives, propellants or pyrotechnics. Both programs, updated regularly, are available by the Fraunhofer ICT. 

Once the validity of a quantum mechanical procedure has been established by its ability to reproduce various accurate experimental results, the way is clear to calculate unknown thermochemical values of unstable or explosive compounds, unsuited to classical thermochemical methods, or to calculate thermochemical properties of molecules, radicals, or ions of fleeting existence (e.g., Zavitsas, Matsunaga, and... 

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