Titlebook: Chemistry and Physics of Energetic Materials; Surya N. Bulusu Book 1990 Kluwer Academic Publishers 1990 chemical reaction.chemistry.combus

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Modelling Isothermal Waves of Chemical Reaction,quadratic forms (A + 2B → 3B and A + B → 2B respectively), extremely simple prototypes are generated. They apply very well to more complex schemes. The fact that in the cubic case simple analytical solutions are possible is of great value in recognizing trends and making predictions.

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Thermochemical Modeling: I. Application to Decomposition of Energetic Materials,free energies) of the energetic molecule of interest as well as on the thermochemistry of the intermediate species formed during the decomposition process. In this paper, we discuss the quantum chemical BAC-MP4 method for calculating thermochemical properties of molecular species involved in the dec

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Thermochemical Modeling: II. Application to Ignition and Combustion of Energetic Materials,ly reacting fluid. The chemically reacting flow models, including the conservation equations for energy and mass, are discussed. The development of the set of elementary chemical reactions used in modeling of the decomposition and combustion chemistry is presented. These models are used to study the

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Fundamental Physics and Chemistry Behind Molecular Crystal Detonations at a Microscopic Level,o the Physics and Chemistry of shock induced detonation wave propagation mechanisms in energetic molecular crystals in order to help define a microscopic theory of detonations. By “.” on 1-D and 2-D models with variable physical and chemical parameters, the way to divide the complicated problem of d

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,On the Xα Local Spin Density Approximation in the Study of Organic Molecules,emands in any evaluation of thermochemical data at a level approaching chemical accuracy. By far the most useful non-empirical alternatives to configuration interaction calculations are the methods rooted in density functional theory (DFT). Building on their success in applications to inorganic chem

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On the Dissociation of Chemical Bonds,at the nuclei. Application of the Hellmann-Feynman theorem achieves a partitioning into atomic terms, from which energy expressions can be derived for the individual chemical bonds from an appropriate pairing of atomic terms. The energies associated with the individual bonds depend markedly on the e

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Structure-Sensitivity Relationships in Energetic Compounds,pact and heat. In this chapter, we discuss correlations between molecular properties and impact/shock sensitivity and also special cases that do not follow sensitivity relationships. For nitramines and nitroaliphatics, taken separately, we have shown that the strengths of all N-NO. linkages in these

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Computational Studies of Energetic Nitramines,rmal stability. An . SCF approach was used to compute optimized structures and properties. The replacement of carbons by nitrogens in aliphatic and alicyclic systems is found to provide added stability, attributed to lone pair σ-conjugation; this is amplified by NO. substitution on these nitrogens.

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Molecular Dynamical Studies of Energy Transport and Energy Sharing in Molecular Dissociation,rmine the dynamical properties of the model, to ascertain that they were realistic, and to investigate the mechanisms of energy transfer and energy sharing in such a system. The results showed that when the energy release was endothermic, the kinetics of the model followed the Arrhenius relation, co