Computational and experimental study of JP-8, a surrogate, and its components in counterflow diffusion flames

Non-sooting counterflow diffusion flames have been studied both computationally and experimentally, using either JP-8, or a six-component JP-8 surrogate mixture, or its individual components. The computational study employs a counterflow diffusion flame model, the solution of which is coupled with arc length continuation to examine a wide variety of inlet conditions and to calculate extinction limits. The surrogate model includes a semi-detailed kinetic mechanism composed of 221 gaseous species participating in 5032 reactions. Experimentally, counterflow diffusion flames are established, in which multicomponent fuel vaporization is achieved through the use of an ultrasonic nebulizer that introduces small fuel droplets into a heated nitrogen stream, fostering complete vaporization without fractional distillation. Temperature profiles and extinction limits are measured in all flames and compared with predictions using the semi-detailed mechanism. These measurements show good agreement with predictions in single-component n-dodecane, methylcyclohexane, and iso-octane flames. Good agreement also exists between predicted and measured variables in flames of the surrogate, and the agreement is even better between the experimental JP-8 flames and the surrogate predictions.     

Spin hall accumulation in ballistic nanojunctions

We propose a new scheme of spin filtering employing ballistic nanojunctions patterned in a two dimensional electron gas (2DEG). Our proposal is essentially based on the spin-orbit (SO) interaction generated by a lateral confining potential (β-SO coupling ). We demonstrate that the flow of a longitudinal unpolarized current through a ballistic T and X junction with this spin-orbit coupling will induce a spin accumulation which has opposite signs for the two lateral probes and is, therefore, the principal observable signature of the spin Hall effect in these devices.     

Three-component, one-pot sequential synthesis of glyco-hydantoin conjugates

The development of new methods for linking sugars to heterocycles and peptides is an attractive area of research because glyco-conjugates play important roles in biology and medicine and are indispensable tools for probing several processes. Herein we report a one-pot, three-component sequential procedure for the synthesis of a novel class of glyco-conjugates, i.e. glyco-hydantoin conjugates, in high yields and very mild conditions, using readily accessible starting materials. We also demonstrated that some of the glyco-hydantoin conjugates obtained are synthons for the preparation of a novel class of glyco-pseudopeptides in which the amino acid is tethered to the sugar through the hydantoin ring.     

Empirical valence bond models for reactive potential energy surfaces: a parallel multilevel genetic program approach

We describe a new method for constructing empirical valence bond potential energy surfaces using a parallel multilevel genetic program (PMLGP). Genetic programs can be used to perform an efficient search through function space and parameter space to find the best functions and sets of parameters that fit energies obtained by ab initio electronic structure calculations. Building on the traditional genetic program approach, the PMLGP utilizes a hierarchy of genetic programming on two different levels. The lower level genetic programs are used to optimize coevolving populations in parallel while the higher level genetic program (HLGP) is used to optimize the genetic operator probabilities of the lower level genetic programs. The HLGP allows the algorithm to dynamically learn the mutation or combination of mutations that most effectively increase the fitness of the populations, causing a significant increase in the algorithm's accuracy and efficiency. The algorithm's accuracy and efficiency is tested against a standard parallel genetic program with a variety of one-dimensional test cases. Subsequently, the PMLGP is utilized to obtain an accurate empirical valence bond model for proton transfer in 3-hydroxy-gamma-pyrone in gas phase and protic solvent.     

An umpolung sulfoxide reagent for use as a functionalized benzyl carbanion equivalent

N-Methyl ortho-carbamoylaryl benzyl sulfoxides can be used as synthetic equivalents for α-hydroxy, α-chloro, and α-acetammido benzyl carbanions by means of a two-step sequence involving highly diastereoselective α-C-alkylation with alkyl halides followed by displacement of the sulfinyl residue (which can be recovered and recycled) by a hydroxyl, a chlorine or an acetamido, respectively, under non-oxidative Pummerer conditions. The scope and limits of the method, including a stereoselective version of the reaction, as well as the mechanism of the process are discussed in detail.     

fs Laser surface nano-structuring of high refractory ceramics to enhance solar radiation absorbance

The surface and structural modification of titanium (Ti) has been explored after the interaction of ultrashort laser pulses with the surface target. The targets were exposed by femtosecond Ti: Sapphire laser pulses in liquid (ethanol) and dry (air) environment. In order to explore the effect of pulse energy, the targets were exposed to 1,000 succeeding pulses for various pulse energies ranging from 200 to 500 μJ for pulse duration of 25 fs. SEM analyses were performed for central as well as the peripheral ablated areas of the target. It was found that in the case of ethanol (both for central and peripheral ablated areas) there is a grain growth along with nanoscale pores and dots when the target was irradiated for 200 μJ. For intermediate energies (300–400 μJ), grains of 1–2 μm with distinct boundaries are formed in the central ablated area. Whereas in the peripheral ablated area, laser-induced periodic surface structures (LIPSS) and globules are grown. For the highest pulse energy (500 μJ), distinct grains are observed for both regions. However, in the peripheral area the grains are of bigger size with cracks along the boundaries. In case of ablation in air, in the center of ablated areas, island-like structures with multiple ablative layer or LIPSS and nanoscale spheres are observed both for lower and intermediate pulse energies. For the highest pulse energy only nanoscale LIPSS could be observed. For ablation in air at the peripheral areas, well-defined, laser-induced periodic surface structures are observed for all pulse energies. Raman spectroscopy reveals that the liquid (ethanol) environment forms the carbonyl compounds with the metal and induces C–C stretching vibration, whereas in case of air, hydroxo complexes are formed. It has been found that surface treatment of Ti with ultrashort (25 fs) laser radiation in ethanol environment allows the growth of particular surface structures in the form of grains and simultaneously induces changes in its chemical composition.     

Nuclear forensics: searching for nuclear device debris in trinitite-hosted inclusions

This study documents the 3D morphology of trinitite-hosted metallic inclusions and the first observations of alloys consisting primarily of Pb, Ta, Ga, and W. Scanning electron and backscatter electron imaging, as well as energy dispersive X-ray spectra chemical composition data are reported for heavy metal inclusions in 14 different samples of trinitite. Inclusions consisting of Fe?CTi?CSi are the most abundant and presumably derived predominantly from the explosion tower. Grains of Cu, Pb, Ta?+?Ga?+?W were also observed and are likely derivatives of the trinitite device wiring, tamper, and tamper and core, respectively. Additionally, a Ba-rich grain and multiple zircons (ZrSiO₄) were observed in a large majority of samples. The spherical morphology and the ubiquitous positioning of the heavy metal inclusions on the crater walls of the glassy trinitite surfaces indicate a two-step formation. Stage one involves formation of the glassy trinitite, while the second stage involved the precipitation of the inclusions that were incorporated onto the surface of the trinitite. Furthermore, the precarious positioning of these inclusions further emphasizes the need for analysis using non-destructive techniques prior to methods employing a bulk sample digestion approach.     

Screening Electromagnetic Interference Effect using Nanocomposites

Summary: We carried out a systematic study of the electrical properties of carbon nanotube-based polymeric composite materials. Our purpose was the production and characterization of a light, thin and mechanically strong new composite material able to cover electric circuits against external electromagnetic interference. As polymeric matrix we used a commercial Shell product Epon 828 epoxy resin. Two types of curing agent were used along with the resin, namely A1 and PAP8 agent: the composite was obtained using the A1 curing agent, selected for the stability of the corresponding material over a wide range of pressure values. Setting the resistivity properties of carbon nanotube-based composites against those containing micro-sized graphite particles as constituent we showed the advantages of using carbon nanotubes. The change in the resistivity values for carbon nanotubes-based composites turned out to be significant, even for small changes in the added carbon nanotubes percentage. We also plan to show the composite's behavior in controlled humidity environments and for different temperatures. These results might be important for determining the most suitable “recipe” for the realization of composite materials useful to high-fidelity circuits applications, or even in devices exposed to predominantly electromagnetic noise.     

Inclusion of Yang–Mills fields in string corrected supergravity

We consistently incorporate Yang–Mills matter fields into string corrected (deformed) D=10$D=10$, N=1$N=1$ supergravity. We solve the Bianchi identities within the framework of the modified beta function favored constraints to second order in the string slope parameter γ also including the Yang–Mills fields. In the torsion, curvature and H   sectors we find that a consistent solution is readily obtained with a Yang–Mills modified supercurrent A_abc$A_{abc}$. We find a solution in the F sector following our previously developed method.