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M. Riad Manaa Laurence E. Fried Evan J. Reed 《Journal of Computer-Aided Materials Design》2003,10(2):75-97
In this article, we review recent atomistic computational techniques to study the electronic structure aspects and chemistry
of energetic materials at high-pressure and/or high temperature. While several mechanisms have been proposed for the initial
events of energetic materials at high-pressure, we explore the validity of a proposed shear-induced local metallization via
molecular bond bending in the insensitive explosive TATB. We study the effect of high-stress (both uniform and uniaxial) on
the electronic energy band-gap and the first chemical event of a prototypical energetic material, that of nitromethane. We
also determine chemical reactions rate laws and decomposition mechanisms from a quantum-based molecular dynamics simulation
of HMX, a widely used explosive material, at conditions of high density and temperature similar to that encounter under detonation.
Finally, we review a new multi-scale computational tool recently developed to model the shock-induced chemistry of energetic
materials at the atomistic level, and report its applicability to shocked solid nitromethane.
This revised version was published online in June 2006 with corrections to the Cover Date. 相似文献
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Field surveys of a series of conjugated diunsaturated straight-chain primary alcohols, acetates, and aldehydes (dienes), including the 3,5-dode-cadienyl, 8,10-dodecadienyl, 3,5-tetradecadienyl, 8,10-tetradecadienyl, 9,11-tetradecadienyl, and 10,12-tetradecadienyl primary alcohols, acetates, and most aldehydes, and the related monounsaturated straight-chain primary alcohols, acetates, and aldehydes (monoenes), including the 3-dodecadienyl alcohol and acetates, attracted the following species from the title families. Diene attractants have been demonstrated for at least onePhyllonorycter sp.,Chionodes lugubrella (Fabr.),Leptostales ferruminaria (Zell.),Drepana bilineata (Pack.),Pyrausta fodinalis (Led.),Notocelia purpurissatana Heinr.,Phaneta alterana Heinr. Monoene attractants were demonstrated forHedya separatana (Kft.),Cydia fletcherana (Kft.),Barbara mappana Free.,Ancylis burgessiana (Zell.),Ancylis nubeculana Clem.,Evippe prunifoliella Cham.,Phlyctaenia coronata tertialis (Gn.), aChionodes sp., a Gelechiidae sp., and an unidentifiedPhyllonorycter sp. Replicated field experiments showed attraction-inhibition relationships for most species. Electroantennagram data are presented forLeptostales ferruminaria andDrepana bilineata. 相似文献
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The effect of secondary scattering that is produced by the induced current in an infinitely long, finitely conducting wire over a plane, finitely conducting earth from an incident electromagnetic pulse is investigated. This is accomplished by finding the field of a Hertzian dipole over the earth and identifying the part that is due to secondary scattering. Frequency-domain results for the overall induced current require that certain infinite integrals be numerically evaluated. Fourier inversion to the time domain in turn requires the numerical evaluation of another infinite integral. When the results are compared to those obtained when secondary scattering is ignored, it is found that secondary scattering slightly increases the current for the case of broadside incidence and reduces it for the case of grazing incidence by as much as two orders of magnitude. Peak currents are much smaller than previously thought. These general results hold for all of the earth parameters that were used in the study 相似文献
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