By Peter Gray (auth.), Surya N. Bulusu (eds.)
This ebook represents a set of lectures awarded on the NATO complicated research Institute(ASI) on "Chemistry & Physics of the Molecular methods in vigorous Materials", held at inn Torre Normanna, Altavilla Milicia, Sicily, Italy, September three to fifteen, 1989. The institute used to be attended through seventy members together with twenty teachers, drawn from 13 international locations. the aim of the institute was once to study the main advert vances made in recent times within the theoretical and experi psychological features of explosives and propellants. in keeping with the layout of the NATO ASI, it used to be prepared to have a comparatively small variety of audio system to provide intensive, re view kind lectures emphasizing the elemental study features of the topic, over a week interval. many of the audio system gave lectures, every one in far more than one hour with addition al time for discussions. The scope of the assembly used to be restrict ed to molecular and spectroscopic reports because the hydro dynamic points of detonation and diverse functionality crite ria of lively fabrics are frequently lined thoroughly in different foreign conferences. An try used to be made to have a coherent presentation of assorted theoretical, computational and spectroscopic ways to aid a greater knowing of vigorous fabrics from a molecular standpoint. The growth already made in those parts is such that constitution estate (e. g.
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Additional resources for Chemistry and Physics of Energetic Materials
How the molecule will decompose. This is illustrated in Fig. 9 for HMX where the bond breaking energies (including any additional activation barrier energies) have been estimated from smaller prototype molecular species 12. In the HMX molecule, the weakest bond is N-N02, which is -48 kcal-mol-l. The C-N and C-H bonds are significantly stronger. , the C-N bond breaking energy is -18 kcal-mol-1). , the N-N02 bond energy is negative with only a 2 kcal-mol-1 barrier for leaving). Similar results apply for the RDX molecule.
The factor gkij (Eqn. 3) is an empirically determined correction term due to a neighboring bond Ak-Ai. ), reduces the size of the bond-additivity correction. 1 for each additional bond adjacent to bond Ai-Aj in the molecule. The parameters Aij. aij, and Bk are empirically determined by fitting the heats of formation of selected molecules to match experimental values. In the BAC-MP4 method, an additional error in determining heats of formation occurs for open-shell molecules. This error arises from the use of the unrestricted Hartree-Fock (UHF) wavefunction in calculating the Mpller-Plesset perturbation theory energy.
Application to Ignition and Combustion of Energetic Materials* Carl F. Melius Combustion Research Facility Sandia National Laboratories Livermore, CA 94551-0969 Lecture presented at NATO Advanced Study Institute on Chemistry and Physics of the Molecular Processes in Energetic Materials, Altavilla Milicia, Sicily, September 3-15, 1989 Abstract. The ignition and combustion of energetic materials is modeled using detailed chemical kinetics combined with mass and energy transport in the chemically reacting fluid.