Explosive chemistry: Simulating the chemistry of energetic materials at extreme conditions

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.     

Attraction of moth species of Tortricidae,Gelechiidae, Geometridae,Drepanidae, Pyralidae,and Gracillariidae families to field traps baited with conjugated dienes

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.     

The effect of secondary scattering on the induced current in a longwire over an imperfect ground from an incident EMP

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     

Intelligent Monitoring for Adaptation in Grid Applications

Grid applications access distributed, and often shared, resources. One consequence of this resource sharing is that measured application performance can vary widely and in unexpected ways. Determining the causes of poor performance, due to either anomalous application behavior or contention for shared resource use, and adapting to changing circumstances are critical to creation of robust Grid applications. Performance contracts and real-time adaptive control are two mechanisms to realize soft performance guarantees in Grid environments. Performance contracts formalize the relationship between application performance needs and resource capabilities. During execution, contract monitors use performance data to verify that expectations are met. When the contracted specifications are not satisfied, the system can choose to either adapt the application to available resources or reschedule the application on a new set of resources that can satisfy the original contract specifications. We describe an infrastructure for Grid application contract development and monitoring. This infrastructure, based on the Autopilot toolkit, provides flexible and scalable tools to assess both application and system behavior.     

Undergraduate software engineering education: the mark of a discipline

Undergraduate software engineering education is now well established in many countries, and many of these degree programs have received formal accreditation by the relevant country's professional body for computing. SE 2004 represents an enormous effort by numerous individuals across the discipline. Its quality has been clearly recognized by the sponsoring organizations. The developmental team confidently looks forward to the volume's use and to your participation in future evaluations and in the next phase of development. The volume provides usable results for those in emerging economies who wish to enter the software engineering community, and we know that individual project members and the participating national bodies are ready to assist.     

Effect of broaching on high-temperature fatigue behavior in notched specimens of INCONEL 718

Notches were machined in specimens of INCONEL 718 by a broaching process, where differing broaching runs led to differing extents of subsurface deformation and surface roughness. Fatigue tests were carried out at 600 °C with a trapezoidal loading waveform at 0.25 Hz. The broaching process that led to the more severe subsurface deformation (but lower surface roughness) showed the worst fatigue performance. Analysis of total strain amplitude in the notch root with the aid of an elastoplastic finite-element (FE) model showed that the work hardening related to the subsurface deformation caused by the different broaching can account for the difference in fatigue lives. Differences in initiation and growth behavior were seen for the two broached finishes as well as for broached and subsequently polished samples. These differences are discussed in terms of a change in crack growth initiation and growth mechanisms due to the presence of the work-hardened layer.     

Ferrocene-bound polyester resins

Seven ferrocene-bound polyester resins were prepared from fumaric acid and diethylene glycol in the presence of different ferrocene derivatives. To accomplish the incorporation of the organometallic moiety into the polyester resin chain, the cyclopentadienyl rings of ferrocene were substituted in the 1,1′ positions with reactive functional groups. The ferrocene derivatives used were: 1,1′-bis(1-hydroxyethyl) ferrocene 1 , 1,1′-ferrocene dicarboxylic acid 2 , and 1,1′-ferrocene diacetic acid 3 . The incorporation of an organometallic complex significantly increased the rate of the polyesterification process. In order of increasing rate enhancement, the effect was 2 < 3 < 1 . The effectiveness of ferrocene derivatives chemically incorporated into the polyester backbone during copolymerization with styrene was studied by monitoring the gel time, cure rate, and the resin properties. The efficiency of the copolymerization reaction of ferrocene-bound polymers with styrene decreased in the order 1 ≥ 3 > 2 . Mechanisms to account for these results are presented. Some of the strength related properties were also studied.     

Dialogical Argument as an Interface to Complex Debates

The Magtalo prototype environment harnesses dialogue protocols to support flexible, intuitive interaction with data in complex, contentious domains and provides mechanisms for eliciting structured knowledge. Magtalo represents the first example of an implemented online system that uses a closely specified argument-based dialogue protocol combined with a rich language for representing monologic argument to provide a tool for intuitive user exploration of a disagreement space. This approach also enables the expansion of argument resources through knowledge elicitation, which is structured by the argument dialogue protocol. The continuing aim of our research is to use advances in argumentation theory to push the practice of argumentation technology in providing tools and interfaces that have wide appeal.