Article discussing mechanistic and thermodynamic studies and reversible beta-hydrogen elimination of three-coordinate iron(II) alkyl complexes.

A Web-based bilingual diabetes information pathfinder was created to help the Chinese population access quality health information on the Internet as part of a collaborative outreach project in the Dallas-Fort Worth area.

Article on a general treatment of solubility and quantitative structure-property relationship (QSPR) prediction of free energies of solvation of specified solutes in ranges of solvents.

Article on the surface tension calculation of mixed solvents with respect to solvent composition and temperature by using Jouyban-Acree model.

The pixel purity index (PPI) algorithm proposed by Boardman, et al.1 identifies potential endmember pixels in multispectral imagery. The algorithm generates a large number of skewers (unit vectors in random directions), and then computes the dot product of each skewer with each pixel. The PPI is incremented for those pixels associated with the extreme values of the dot products. A small number of pixels (a subset of those with the largest PPI values) are selected as pure and the rest of the pixels in the image are expressed as linear mixtures of these pure endmembers. This provides a convenient and physically-motivated decomposition of the image in terms of a relatively few components. We report on a variant of the PPI algorithm in which blocks of B skewers are considered at a time. From the computation of B dot products, one can produce a much larger set of derived dot products that are associated with skewers that are linear combinations of the original B skewers. Since the derived dot products involve only scalar operations, instead of full vector dot products, they can be very cheaply computed. We will also discuss a hardware implementation on a field programmable gate array (FPGA) processor …

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Sensitivity and uncertainty methods have been developed to aid in the establishment of areas of applicability and validation of computer codes and nuclear data for nuclear criticality safety studies. A key component in this work is the generation of sensitivity and uncertainty parameters for typically several hundred benchmarks experiments used in validation exercises. Previously, only one-dimensional sensitivity tools were available for this task, which necessitated the remodeling of multidimensional inputs in order for such an analysis to be performed. This paper describes the development of the SEN3 Monte Carlo based sensitivity analysis sequence for SCALE. Two options in the SEN3 package for the reconstruction of angular-dependent forward and adjoint fluxes are described and contrasted. These options are the direct calculation of flux moments versus the calculation of angular fluxes, with subsequent conversion to flux moments prior to sensitivity coefficient generation. The latter technique is found to be significantly more efficient.

A number of laboratories have now demonstrated that catalyst-assisted NaAlH{sub 4} can reversibly absorb and desorb hydrogen in the solid state at moderate temperatures. An understanding of the mechanisms by which bulk decomposition and reformation of the compound can occur in the presence of a surface catalyst is important to improving the kinetic and thermodynamic properties of alanates for use in hydrogen storage applications. Using scanning electron microscopy (SEM) and energy dispersive spectroscopy (EDS), the authors have examined the microstructure and elemental composition of Na alanate samples, doped using a liquid Ti/Zr catalyst precursor, for a number of conditions. First, microscopy and compositional analyses were performed at different stages of the decomposition process within the first desorption cycle. Second, the material was characterized after multiple absorption/desorption cycles (5 cycles). Finally, the effects of the catalyst doping procedure on particle size, surface morphology and surface composition were examined. Significant changes in particle morphology and in elemental distribution were found to be induced by the desorption and cycling processes. Importantly, the measurements indicate that the initial dehydriding reactions were accompanied by significant enhancement of Al concentration toward the surface of particles and that elemental segregation occurred with repeated absorption/desorption cycles.

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The use of Probabilistic Structural Analysis Methods (PSAM) has received much attention over the past several decades due in part to enhanced reliability theories, computational capabilities, and efficient algorithms. The need for this development was already present and waiting at the door step. Automotive design and manufacturing has been greatly enhanced because of PSAM and reliability methods, including reliability-based optimization. This demand was also present in the US Department of Energy (DOE) weapons laboratories in support of the overarching national security responsibility of maintaining the nations nuclear stockpile in a safe and reliable state.

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A great advantage of some neutron sources, such as accelerator-produced sources, is that they can be tuned to produce different spectra. Unfortunately, optimization studies are often time-consuming and difficult, as they require a lengthy Monte Carlo simulation for each source. When multiple characteristics, such as energy, angle, and spatial distribution of a neutron beam are allowed to vary, an overwhelming number of simulations may be required. Many optimization studies, therefore, suffer from a small number of datapoints, restrictive treatment conditions, or poor statistics. By scoring pertinent information from every particle tally in a Monte Carlo simulation, then applying appropriate source variable weight factors in a post-processing algorithm, a single simulation can be used to model any number of multiple sources. Through this method, the response to a new source can be modeled in minutes or seconds, rather than hours or days, allowing for the analysis of truly variable source conditions of much greater resolution than is normally possible when a new simulation must be run for each datapoint in a study. This method has been benchmarked and used to recreate optimization studies in a small fraction of the time spent in the original studies.

CD-ROM presented at the Proceedings of the 2001 DOE National Center for Photovoltaics (NCPV) Program Review Meeting, October 15-17, Denver, Colorado

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The DOE G-1 aircraft made flights on 14 days during the TexAQS 2000 study. On 7 of those days, the aircraft encountered highly localized plumes exhibiting O{sub 3} concentrations in excess of 150 ppb; on some days, peak O{sub 3} concentrations were in excess of 200 ppb. These ozone plumes were rapidly formed with an efficiency (O{sub 3} per NO{sub x} molecule consumed) much higher (7-20) than observed in other urban areas (3-4), and were frequently associated with high concentrations (>20 ppb) of secondary hydrocarbon species such as formaldehyde. Back trajectory analysis showed that the plumes were invariably associated with emissions from one or more of the large industrial complexes clustered about the Houston Ship Channel and Galveston Bay. Very high hydrocarbon reactivities were found in the vicinity of these facilities during morning flights. These hydrocarbon reactivities, in combination with local NO{sub x} emissions, were large enough to support instantaneous O{sub 3} production rates as high as 200 ppb/h. It is hypothesized that the combination of nitrogen oxides and hydrocarbon emissions emanating from this complex of industries provided a potent mixture of chemicals that caused the rapid formation of very high concentrations of ozone which, depending on the prevailing meteorology, …

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