The stability of lamellar interfaces in lamellar TiAl by straining at ambient temperatures has been investigated using in-situ straining techniques performed in a transmission electron microscope in order to obtain direct evidence to support the previously proposed creep mechanisms in refined lamellar TiAl based upon the interface sliding in association with the cooperative motion of interfacial dislocations. The results have revealed that both sliding and migration of lamellar interfaces can take place as a result of the cooperative motion of interfacial dislocations.

We have utilized atomic force microscopy (AFM) to visualize the native surface topology and ultrastructure of Bacillus thuringiensis and Bacillus cereus spores in water and in air. AFM was able to resolve the nanostructure of the exosporium and three distinctive classes of appendages. Removal of the exosporium exposed either a hexagonal honeycomb layer (B. thuringiensis) or a rodlet outer spore coat layer (B. cereus). Removal of the rodlet structure from B. cereus spores revealed an underlying honeycomb layer similar to that observed with B. thuringiensis spores. The periodicity of the rodlet structure on the outer spore coat of B. cereus was {approx}8 nm, and the length of the rodlets was limited to the cross-patched domain structure of this layer to {approx}200 nm. The lattice constant of the honeycomb structures was {approx}9 nm for both B. cereus and B. thuringiensis spores. Both honeycomb structures were composed of multiple, disoriented domains with distinct boundaries. Our results demonstrate that variations in storage and preparation procedures result in architectural changes in individual spore surfaces, which establish AFM as a useful tool for evaluation of preparation and processing ''fingerprints'' of bacterial spores. These results establish that high-resolution AFM has the capacity to reveal species-specific assembly …

A 3D solid model-aided object cueing method that matches phase angles of directional derivative vectors at image pixels to phase angles of vectors normal to projected model edges is described. It is intended for finding specific types of objects at arbitrary position and orientation in overhead images, independent of spatial resolution, obliqueness, acquisition conditions, and type of imaging sensor. It is shown that the phase similarity measure can be efficiently evaluated over all combinations of model position and orientation using the FFT. The highest degree of similarity over all model orientations is captured in a match surface of similarity values vs. model position. Unambiguous peaks in this surface are sorted in descending order of similarity value, and the small image thumbnails that contain them are presented to human analysts for inspection in sorted order.

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The measurement of diffusivity at low temperature in the Ni-CrMo alloy system, relative to the melt point, is accomplished through the use of a composition-modulated structure. The composition-modulated structure consists of numerous pairs of alternating Ni and Cr-Mo layers that are each just a few nanometers thick. A direct assessment of alloy stability is made possible through measurement of the atomic diffusion between these layers that occurs during anneal treatments. X ray diffraction under the Bragg condition in the {theta}/2{theta} mode is the method used to quantify the changes that occur in the short-range order, i.e. the artificial composition fluctuation. The relative intensities of satellite reflections about the Bragg peaks are monitored as a function of the time at temperature. The decay rate of the artificial composition fluctuation of Ni with Cr-Mo is analyzed using the microscopic theory of diffusion to quantify a macroscopic diffusion coefficient D as 1.52 x 10{sup -19} cm{sup 2} {center_dot} sec{sup -1} for Ni{sub 2}(Cr,Mo) at 760 K.

We have developed a novel method for patterning surface chemistry: Photocatalytic Lithography. This technique relies on inexpensive stamp materials and light; it does not necessitate mass transport or specified substrates, and the wavelength of light should not limit feature resolution. We have demonstrated the utility of this technique through the patterning of proteins, single cells and bacteria.

Unlike other fuels, hydrogen (H{sub 2}) can be generated and consumed without generating carbon dioxide (CO{sub 2}). This creates both significant engineering challenges and unsurpassed ecological advantages for H{sub 2} as a fuel, while enabling an inexhaustible (closed) global fuel cycle based on the cleanest, most abundant, natural, and elementary substances: H{sub 2}, O{sub 2}, and H{sub 2}O. If generated using light, heat, and/or electrical energy from solar, wind, fission, or (future) fusion power sources, H{sub 2} becomes a versatile, storable, and universal carbonless energy carrier, a necessary element for future global energy system(s) aimed at being free of air and water pollution, CO{sub 2}, and other greenhouse gases. The case for hydrogen rests fundamentally on the need to eliminate pollution and stabilize Earth's atmosphere and climate system.

In the fall of 2001 a Special Session was convened at the Fall Meeting of the American Geophysical Union as a tribute to George F. Pinder's contributions to groundwater modeling in the last thirty-five years. At a subsequent meeting of the editorial board of Advances in Water Resources (AWR), we reflected on George's contributions to the field of groundwater hydrology and his particular contributions to AWR, which he co-founded in 1977 with Carlos A. Brebbia. It was at this meeting that the seed for compiling a special issue of AWR in honor of George's contributions was sown.

This paper presents the latest information on one of the Accelerated Highly Enriched Uranium (HEU) Disposition initiatives that resulted from the May 2002 Summit meeting between Presidents George W. Bush and Vladimir V. Putin. These initiatives are meant to strengthen nuclear nonproliferation objectives by accelerating the disposition of nuclear weapons-useable materials. The HEU Transparency Implementation Program (TIP), within the National Nuclear Security Administration (NNSA) is working to implement one of the selected initiatives that would purchase excess Russian HEU (93% 235U) for use as fuel in U.S. research reactors over the next ten years. This will parallel efforts to convert the reactors' fuel core from HEU to low enriched uranium (LEU) material, where feasible. The paper will examine important aspects associated with the U.S. research reactor HEU purchase. In particular: (1) the establishment of specifications for the Russian HEU, and (2) transportation safeguard considerations for moving the HEU from the Mayak Production Facility in Ozersk, Russia, to the Y-12 National Security Complex in Oak Ridge, TN.

Porous rock on the earth's surface often contains more than one fluid phase, and an important case is partial saturation with air and water. We implemented a pore-scale, percolation model coupled with a continuum model for water vapor diffusion in order to create a simulated tomographic image of water distribution within a rock core during drying. As drying proceeds, the initial, continuous water cluster breaks up into smaller and smaller clusters with an increasing surface-area-to-volume ratio. Drying times are a function of the number and location of boundary surfaces, but the surface-area-to-volume ratio is approximately the same for a given saturation. By applying a Voigt volume average of the elastic properties of water-filled and air-filled cells, and by introducing the ad hoc rule that water-filled pores on the air-water interface of a cluster behave in a drained manner, we find elastic moduli as a function of saturation that mimic laboratory experimental data.

We report the results of ab initio calculations of cross sections and molecular-frame photoelectron angular distributions for C 1s ionization of CO2, and propose a mechanism for the recently observed asymmetry of those angular distributions with respect to the CO^+and O^+ions produced by subsequent Auger decay. The fixed-nuclei, photoionization amplitudes were constructed using variationally obtained electron-molecular ion scattering wave functions. We have also carried out electronic structure calculations which identify a dissociative state of the CO2^++ dication that is likely populated following Auger decay and which leads to O^+ + CO^+ fragment ions. We show that a proper accounting of vibrational motion in the computation of the photoelectron angular distributions, along with reasonable assumptions about the nuclear dissociation dynamics, gives results in good agreement with recent experimental observations. We also demonstrate that destructive interference between different partial waves accounts for sudden changes with photon energy in the observed angular distributions.

The importance of Arctic mixed-phase clouds on radiation and the Arctic climate is well known. However, the development of mixed-phase cloud parameterization for use in large scale models is limited by lack of both related observations and numerical studies using multidimensional models with advanced microphysics that provide the basis for understanding the relative importance of different microphysical processes that take place in mixed-phase clouds. To improve the representation of mixed-phase cloud processes in the GISS GCM we use the GISS single-column model coupled to a bin resolved microphysics (BRM) scheme that was specially designed to simulate mixed-phase clouds and aerosol-cloud interactions. Using this model with the microphysical measurements obtained from the DOE ARM Mixed-Phase Arctic Cloud Experiment (MPACE) campaign in October 2004 at the North Slope of Alaska, we investigate the effect of ice initiation processes and Bergeron-Findeisen process (BFP) on glaciation time and longevity of single-layer stratiform mixed-phase clouds. We focus on observations taken during 9th-10th October, which indicated the presence of a single-layer mixed-phase clouds. We performed several sets of 12-h simulations to examine model sensitivity to different ice initiation mechanisms and evaluate model output (hydrometeors concentrations, contents, effective radii, precipitation fluxes, and radar reflectivity) against measurements from …

Polyurethane foam has been employed in impact limiters for large radioactive materials packagings since the early 1980's. Its consistent crush response, controllable structural properties and excellent thermal insulating characteristics have made it attractive as replacement for the widely used cane fiberboard for smaller, drum size packagings. Accordingly, polyurethane foam was chosen for the overpack material for the 9977 and 9978 packagings. The study reported here was undertaken to provide data to support the analyses performed as part of the development of the 9977 and 9978, and compared property values reported in the literature with published property values and test results for foam specimens taken from a prototype 9977 packaging. The study confirmed that, polyurethane foam behaves in a predictable and consistent manner and fully satisfies the functional requirements for impact absorption and thermal insulation.

Silver nanocrystals are ideal building blocks for plasmonicmaterials that exhibit a wide range of unique and potentially usefuloptical phenomena. Individual nanocrystals display distinct opticalscattering spectra and can be assembled into hierarchical structures thatcouple strongly to external electromagnetic fields. This coupling, whichis mediated by surface plasmons, depends on their shape and arrangement.Here we demonstrate the bottom-up assembly of polyhedral silvernanocrystals into macroscopic two-dimensional superlattices using theLangmuir-Blodgett technique. Our ability to control interparticlespacing, density, and packing symmetry allows for tunability of theoptical response over the entire visible range. This assembly strategyoffers a new, practical approach to making novel plasmonic materials forapplication in spectroscopic sensors, sub-wavelength optics, andintegrated devices that utilize field enhancement effects.

Previous work showed that, in the presence of DNA-PK, Artemis slowly trims 3'-phosphoglycolate-terminated blunt ends. To examine the trimming reaction in more detail, long internally labeled DNA substrates were treated with Artemis. In the absence of DNA-PK, Artemis catalyzed extensive 5' {yields} 3' exonucleolytic resection of double-stranded DNA. This resection required a 5'-phosphate but did not require ATP, and was accompanied by endonucleolytic cleavage of the resulting 3' overhang. In the presence of DNA-PK, Artemis-mediated trimming was more limited, was ATP-dependent, and did not require a 5'-phosphate. For a blunt end with either a 3'-phosphoglycolate or 3'-hydroxyl terminus, endonucleolytic trimming of 2-4 nucleotides from the 3'-terminal strand was accompanied by trimming of 6 nucleotides from the 5'-terminal strand. The results suggest that autophosphorylated DNA-PK suppresses the exonuclease activity of Artemis toward blunt-ended DNA, and promotes slow and limited endonucleolytic trimming of the 5'-terminal strand, resulting in short 3' overhangs that are trimmed endonucleolytically. Thus, Artemis and DNA-PK can convert terminally blocked DNA ends of diverse geometry and chemical structure to a form suitable for polymerase mediated patching and ligation, with minimal loss of terminal sequence. Such processing could account for the very small deletions often found at DNA double-strand break …

One crucial challenge for subwavelength optics has been thedevelopment of a tunable source of coherent laser radiation for use inthe physical, information, and biological sciences that is stable at roomtemperature and physiological conditions. Current advanced near-fieldimaging techniques using fiber-optic scattering probes1,2 have alreadyachieved spatial resolution down to the 20-nm range. Recently reportedfar-field approaches for optical microscopy, including stimulatedemission depletion (STED)3, structured illumination4, and photoactivatedlocalization microscopy (PALM)5, have also enabled impressive,theoretically-unlimited spatial resolution of fluorescent biomolecularcomplexes. Previous work with laser tweezers6-8 has suggested the promiseof using optical traps to create novel spatial probes and sensors.Inorganic nanowires have diameters substantially below the wavelength ofvisible light and have unique electronic and optical properties9,10 thatmake them prime candidates for subwavelength laser and imagingtechnology. Here we report the development of an electrode-free,continuously-tunable coherent visible light source compatible withphysiological environments, from individual potassium niobate (KNbO3)nanowires. These wires exhibit efficient second harmonic generation(SHG), and act as frequency converters, allowing the local synthesis of awide range of colors via sum and difference frequency generation (SFG,DFG). We use this tunable nanometric light source to implement a novelform of subwavelength microscopy, in which an infrared (IR) laser is usedto optically trap and scan a nanowire over a sample, suggesting a …

An asymmetric total synthesis of (-)-incarvillateine, a natural product having potent analgesic properties, has been achieved in 11 steps and 15.4% overall yield. The key step is a rhodium-catalyzed intramolecular alkylation of an olefinic C-H bond to set two stereocenters. Additionally, this transformation produces an exocyclic, tetrasubstituted alkene through which the bicyclic piperidine moiety can readily be accessed.

The molecular structures of drug target proteins and receptors form the basis for 'rational' or structure guided drug design. The majority of target structures are experimentally determined by protein X-ray crystallography, which as evolved into a highly automated, high throughput drug discovery and screening tool. Process automation has accelerated tasks from parallel protein expression, fully automated crystallization, and rapid data collection to highly efficient structure determination methods. A thoroughly designed automation technology platform supported by a powerful informatics infrastructure forms the basis for optimal workflow implementation and the data mining and analysis tools to generate new leads from experimental protein drug target structures.

The Savannah River Site operates a Relief Valve Repair Shop certified by the National Board of Pressure Vessel Inspectors to NB-23, The National Board Inspection Code. Local maintenance forces perform inspection, testing, and repair of approximately 1200 spring-operated relief valves (SORV) each year as the valves are cycled in from the field. The Site now has over 7000 certified test records in the Computerized Maintenance Management System (CMMS); a summary of that data is presented in this paper. In previous papers, several statistical techniques were used to investigate failure on demand and failure rates including a quantal response method for predicting the failure probability as a function of time in service. The non-conservative failure mode for SORV is commonly termed 'stuck shut'; industry defined as the valve opening at greater than or equal to 1.5 times the cold set pressure. Actual time to failure is typically not known, only that failure occurred some time since the last proof test (censored data). This paper attempts to validate the assumptions underlying the statistical lifetime prediction results using Monte Carlo simulation. It employs an aging model for lift pressure as a function of set pressure, valve manufacturer, and a time-related aging effect. This …

We present first-principles total-energy density-functional theory electronic structure calculations for the neutral and charge states of an oxygen vacancy in KH{sub 2}PO{sub 4} (KDP). Even though the overall DOS profiles for the defective KDP are quite similar to those of the perfect KDP, the oxygen vacancy in the neutral and +1 charge states induces defect states in the band gap. For the neutral oxygen vacancy, the gap states are occupied by two electrons. The difference between the integral of the total density of states (DOS) and the sum of the DOS projected on the atoms of 0.98 |e|, indicates that one of the two electrons resulting from the removal of the oxygen atom is trapped in the vacancy, while the other tends to delocalize in the neighboring atoms. For the +1 charge oxygen vacancy, the addition of the hole reduces the occupation of the filled gap-states in the neutral case from two to one electron and produces new empty states in the gap. The new empty gap states are very close to the highest occupied states, leading to a dramatic decrease of the band gap. The difference between the integral of the total DOS and the sum of the DOS …

Iron-based amorphous alloys possess enhanced hardness and are highly resistant to corrosion, which make them desirable for wear applications in corrosive environments. It was of interest to examine the behavior of amorphous alloys during anodic polarization in concentrated salt solutions and in the salt-fog testing. Results from the testing of one amorphous material (SAM2X5) both in ribbon form and as an applied coating are reported here. Cyclic polarization tests were performed on SAM2X5 ribbon as well as on other nuclear engineering materials. SAM2X5 showed the highest resistance to localized corrosion in 5 M CaCl{sub 2} solution at 105 C. Salt fog tests of 316L SS and Alloy 22 coupons coated with amorphous SAM2X5 powder showed resistance to rusting. Partial devitrification may be responsible for isolated pinpoint rust spots in some coatings.

This paper presents a simple approach for rendering isosurfaces of a scalar field. Using the vertex programming capability of commodity graphics cards, we transfer the cost of computing an isosurface from the Central Processing Unit (CPU), running the main application, to the Graphics Processing Unit (GPU), rendering the images. We consider a tetrahedral decomposition of the domain and draw one quadrangle (quad) primitive per tetrahedron. A vertex program transforms the quad into the piece of isosurface within the tetrahedron (see Figure 2). In this way, the main application is only devoted to streaming the vertices of the tetrahedra from main memory to the graphics card. For adaptively refined rectilinear grids, the optimization of this streaming process leads to the definition of a new 3D space-filling curve, which generalizes the 2D Sierpinski curve used for efficient rendering of triangulated terrains. We maintain the simplicity of the scheme when constructing view-dependent adaptive refinements of the domain mesh. In particular, we guarantee the absence of T-junctions by satisfying local bounds in our nested error basis. The expensive stage of fixing cracks in the mesh is completely avoided. We discuss practical tradeoffs in the distribution of the workload between the application and the graphics …

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