The structural changes in the heme macrocycle and substituents caused by binding of Ca{sup 2+} to the diheme cytochrome c peroxidase from Paracoccuspantotrophus were clarified by resonance Raman spectroscopy of the inactive filly oxidized form of the enzyme. The changes in the macrocycle vibrational modes are consistent with a Ca{sup 2+}-dependent increase in the out-of-plane distortion of the low-potential heme, the proposed peroxidatic heme. Most of the increase in out-of-plane distortion occurs when the high affinity site I is occupied, but a small further increase in distortion occurs when site II is also occupied by Ca{sup 2+}or Mg{sup 2+}. This increase in the heme distortion also explains the red shift in the Soret absorption band that occurs upon Ca{sup 2+} binding. Changes also occur in the low frequency substituent modes of the heme, indicating that a structural change in the covalently attached fingerprint pentapeptide of the LP heme occurs upon CM{sup 2+} binding to site I. These structural changes, possibly enhanced in the semi-reduced form of the enzyme, may lead to loss of the sixth ligand at the peroxidatic heme and activation of the enzyme.

A surface oxidation treatment is described to remove surface contamination from uranium (U) metal and/or hydrides of uranium and heavy metals (HM) from U-metal parts. In the case of heavy metal atomic contamination on a surface, and potentially several atomic layers beneath, the surface oxidation treatment combines both chemical and chemically driven mechanical processes. The chemical process is a controlled temperature-time oxidization process that creates a thin film of uranium oxide (UO{sub 2} and higher oxides) on the U-metal surface. The chemically driven mechanical process is strain induced by the volume increase as the U-metal surface transforms to a UO{sub 2} surface film. These volume strains are sufficiently large to cause surface failure spalling/scale formation and thus, removal of a U-oxide film that contains the HM-contaminated surface. The case of a HM-hydride surface contamination layer can be treated similarly by using inert hot gas to decompose the U-hydrides and/or HM-hydrides that are contiguous with the surface. A preliminary analysis to design and to plan for a sequence of tests is developed. The tests will provide necessary and sufficient data to evaluate the effective implementation and operational characteristics of a safe and reliable system. The following description is limited to only …

The contact adhesive forces between two surfaces, one being a soft hemisphere and the other being a hard plate, can readily be determined by applying an external compressive load to mate the two surfaces and subsequently applying a tensile load to peel the surfaces apart. The contact region is assumed the superposition of elastic Hertzian pressure and of the attractive surface forces that act only over the contact area. What are the effects of the degree of surface contamination on adhesive forces? Clean aluminum surfaces were coated with hexadecane as a controlled contaminant. The force required to pull an elastomeric hemisphere from a surface was determined by contact mechanics, via the JKR model, using a model siloxane network for the elastomeric contact sphere. Due to the dispersive nature of the elastomer surface, larger forces were required to pull the sphere from a contaminated surface than a clean aluminum oxide surface.

We present a simulation technique that allows the calculation of a phase coexistence curve from a single nonequilibrium molecular dynamics (MD) simulation. The approach is based on the simultaneous simulation of two coexisting phases, each in its own computational cell, and the integration of the relevant Clausius-Clapeyron equation starting from a known coexistence point. As an illustration of the effectiveness of our approach we apply the method to explore the melting curve in the Lennard-Jones phase diagram.

The elevated temperature creep properties of the 50Au-50Cu wt% and 47Au-50Cu-3Ni braze alloys have been evaluated over the temperature range 250-850 C. At elevated temperatures, i.e., 450-850 C, both alloys were tested in the annealed condition (2 hrs. 750 C/water quenched). The minimum strain rate properties over this temperature range are well fit by the Garofalo sinh equation. At lower temperatures (250 and 350 C), power law equations were found to characterize the data for both alloys. For samples held long periods of time at 375 C (96 hrs.) and slowly cooled to room temperature, an ordering reaction was observed. For the case of the 50Au-50Cu braze alloy, the stress necessary to reach the same, strain rate increased by about 15% above the baseline data. The limited data for ordered 47Au-50Cu-3Ni alloy reflected a,smaller strength increase. However, the sluggishness of this ordering reaction in both alloys does not appear to pose a problem for braze joints cooled at reasonable rates following brazing.

Adhesively bonded joints of LaRC{trademark} PETI-5, a phenylethynyl-terminated polyimide, with chromic acid anodized titanium were fabricated and debonded interfacially. The adhesive-substrate failure surfaces were investigated using several surface analysis techniques. From Auger spectroscopy, field emission scanning electron microscopy, and atomic force microscopy studies, polymer appears to be penetrating the pores of the anodized substrate to a depth of approximately 100 nm. From x-ray photoelectron spectroscopy data, the polymer penetrating the pores appears to be in electrical contact with the titanium substrate, leading to differential charging. These analyses confirm that the polymer is becoming mechanically interlocked within the substrate surface.

Damage growth in optical materials used in large aperture laser systems is an issue of great importance when determining component lifetime and therefore cost of operation. Understanding the mechanisms and photophysical processes associated with damage growth are important in order to devise mitigation techniques. In this work we examined plasma-modified material and cracks for their correlation to damage growth on fused silica and DKDP samples. We employ an in-situ damage testing optical microscope that allows the acquisition of light scattering and fluorescence images of the area of interest prior to, and following exposure to a high fluence, 355-nm, 3-ns laser pulse. In addition, high-resolution images of the damage event are recorded using the associated plasma emission. Experimental results indicate that both aforementioned features can initiate plasma formation at fluences as low as 2 J/cm{sup 2}. The intensity of the recorded plasma emission remains low for fluences up to approximately 5 J/cm{sup 2} but rapidly increases thereafter. Based on the experimental results, we propose as possible mechanisms leading to damage growth the initiation of avalanche ionization by defects at the damage modified material and presence of field intensification due to cracks.

Monitoring of dielectric thin-film production in the microelectronics industry is generally accomplished by depositing a representative film on a monitor wafer and determining the film properties off line. One of the most important dielectric thin films in the manufacture of integrated circuits is borophosphosilicate glass (BPSG). The critical properties of BPSG thin films are the boron content, phosphorus content and film thickness. We have completed an experimental study that demonstrates that infrared emission spectroscopy coupled with multivariate analysis can be used to simultaneous y determine these properties directly from the spectra of product wafers, thus eliminating the need of producing monitor wafers. In addition, infrared emission data can be used to simultaneously determine the film temperature, which is an important film production parameter. The infrared data required to make these determinations can be collected on a time scale that is much faster than the film deposition time, hence infrared emission is an ideal candidate for an in-situ process monitor for dielectric thin-film production.

The purpose of the program is to investigate the response of representative scale models of nuclear containment to pressure loading beyond the design basis accident and to compare analytical predictions to measured behavior. This objective is accomplished by conducting static, pneumatic overpressurization tests of scale models at ambient temperature. This research program consists of testing two scale models: a steel containment vessel (SCV) model (tested in 1996) and a prestressed concrete containment vessel (PCCV) model, which is the subject of this paper.

We are currently developing a component based, parallel visualization and graphical analysis tool for visualizing and analyzing data on two- and three-dimensional (20, 30) meshes. The tool consists of three primary components: a graphical user interface (GUI), a viewer, and a parallel compute engine. The components are designed to be operated in a distributed fashion with the GUI and viewer typically running on a high performance visualization server and the compute engine running on a large parallel platform. The viewer and compute engine are both based on the Visualization Toolkit (VTK), an open source object oriented data manipulation and visualization library. The compute engine will make use of parallel extensions to VTK, based on MPI, developed by Los Alamos National Laboratory in collaboration with the originators of P K . The compute engine will make use of meta-data so that it only operates on the portions of the data necessary to generate the image. The meta-data can either be created as the post-processing data is generated or as a pre-processing step to using VisIt. VisIt will be integrated with the VIEWS' Tera-Scale Browser, which will provide a high performance visual data browsing capability based on multi-resolution techniques.

''Radiation Safety Training for Workers'' (ANSI 13.36) specifies a process for developing and implementing radiation safety training using performance-based concepts. In general, radiation safety training includes radiological safety policies, fundamental radiological controls, and the technical functions of specific facilities. Actual training, however, can vary significantly from one site to another, depending on the requirements and potential risks associated with the specific work involved. Performance-based training focuses on the instruction and practices required to develop job-related knowledge, skills, and abilities, rather than on simply prescribing training content and objectives. The Health Physics Society Standards Committee (HPSSC) working group recommended performance-based training, as opposed to a broad training program with prescribed performance objectives, for two main reasons: (1) the wide range of radiological workers to be trained and (2) the concern that a prescriptive program (i.e., 40 hours of training) could be misapplied. In addition, the working group preferred that the scope and depth of training be based on specific hazards and the magnitude of risk posed by those hazards. The group also proposed that passing scores be based on specified goals and the characteristics of test questions used. For instance, where passing scores are established (e.g., multiple-choice exams), they should be …

The Conjugate Gradient (CG) algorithm is perhaps the best-known iterative technique to solve sparse linear systems that are symmetric and positive definite. In previous work, we investigated the effects of various ordering and partitioning strategies on the performance of CG using different programming paradigms and architectures. This paper makes several extensions to our prior research. First, we present a hybrid(MPI+OpenMP) implementation of the CG algorithm on the IBM SP and show that the hybrid paradigm increases programming complexity with little performance gains compared to a pure MPI implementation. For ill-conditioned linear systems, it is often necessary to use a preconditioning technique. We present MPI results for ILU(0) preconditioned CG (PCG) using the BlockSolve95 library, and show that the initial ordering of the input matrix dramatically affect PCG's performance. Finally, a multithreaded version of the PCG is developed on the Cray (Tera) MTA. Unlike the message-passing version, this implementation did not require the complexities of special orderings or graph dependency analysis. However, only limited scalability was achieved due to the lack of available thread level parallelism.

This brief lecture series discusses how our current understanding of chiral symmetry may be tested more globally in high-energy nuclear collisions by suitable extraction of pionic observables. After briefly recalling the general features of chiral symmetry, we focus on the SU(2) linear sigma model and show how a semi-classical mean-field treatment makes it possible to calculate its statistical properties, including the chiral phase diagram. Subsequently, we consider scenarios of relevance to high-energy collisions and discuss the features of the ensuing non-equilibrium dynamics and the associated characteristic signals. Finally, we illustrate how the presence of vacuum fluctuations or the inclusion of strangeness may affect the results quantitatively.

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The Department of Energy (DOE) is working to accelerate the acceptance and application of innovative technologies that improve the way the nation manages its environmental remediation problems. The DOE Office of Science and Technology established the Accelerated Site Technology Deployment Program (ASTD) to help accelerate the acceptance and implementation of new and innovative soil and ground water remediation technologies. Coordinated by the Department of Energy's Idaho Office, the ASTD Program reduces many of the classic barriers to the deployment of new technologies by involving government, industry, and regulatory agencies in the assessment, implementation, and validation of innovative technologies. Funding is provided through the ASTD Program to assist participating site managers in implementing innovative technologies. The program provides technical assistance to the participating DOE sites by coordinating DOE, industry, and regulatory participation in each project; providing finds for optimizing full-scale operating parameters; coordinating technology performance monitoring; and by developing cost and performance reports on the technology applications.

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Coscheduling is essential for obtaining good performance in a time-shared symmetric multiprocessor (SMP) cluster environment. However, the most common technique, gang scheduling, has limitations such as poor scalability and vulnerability to faults mainly due to explicit synchronization between its components. A decentralized approach called dynamic coscheduling (DCS) has been shown to be effective for network of workstations (NOW), but this technique is not suitable for the workloads on a very large SMP-cluster with thousands of processors. Furthermore, its implementation can be prohibitively expensive for such a large-scale machine. IN this paper, they propose a novel coscheduling technique based on the DCS approach which can achieve coscheduling on very large SMP-clusters in a scalable, efficient, and cost-effective way. In the proposed technique, each local scheduler achieves coscheduling based upon message traffic between the components of parallel jobs. Message trapping is carried out at the user-level, eliminating the need for unsupported hardware or device-level programming. A sending process attaches its status to outgoing messages so local schedulers on remote nodes can make more intelligent scheduling decisions. Once scheduled, processes are guaranteed some minimum period of time to execute. This provides an opportunity to synchronize the parallel job's components across all nodes and …

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The space charge limited emission of ions from a target in the focus of an intense relativistic electron beam is studied analytically for the case of a spatially varying target density profile. In particular, the emission in the presence of an under-dense plasma shelf in contact with the solid density target dramatically differs from the case of an abrupt solid-vacuum boundary. It is found that an under-dense gradient scale length several times that of the beam radius at the focus reduces the emission by at least an order of magnitude over that to be expected from a solid-vacuum boundary.

Ex-situ post-deposition reaction processing is considered a promising alternative to in-situ physical vapor deposition techniques for coated Y{sub 1}Ba{sub 2}Cu{sub 3}O{sub 7} conductor development. It was reported recently, that attempts at ex-situ processing of long Y{sub 1}Ba{sub 2}Cu{sub 3}O{sub 7} precursor tapes resulted in an inhomogeneous growth rate over the tape length and rather poor properties for the whole sample. We performed a set of experiments in order to clarify the mechanisms for the ex-situ processing of large area films and estimate properties of long coated conductors manufactured by the ex-situ technique. It was found that rate limiting step of ex-situ growth of Y{sub 1}Ba{sub 2}Cu{sub 3}O{sub 7} is removal of the reaction product, hydrofluoric acid, by both gas diffusion and convection in the reaction atmosphere. We report on a quantitative model that well describes the observed growth rates for films with various areas.

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We have developed high-resolution Nb-Al-AlOx-Al-Nb tunnel junction extreme ultra-violet (EUV) detectors. In the energy range between 25 and 70 eV, we have measured an energy resolution of 2.2 eV full-width at half maximum (FWHM). The energy resolution degrades significantly in the energy range between {approx}80 and {approx}230 eV where the Nb absorber is partially transparent and some of the photons are absorbed in the Al trap layers. We have for the first time observed a distinctly different response for photons absorbed in the Nb and the Al layer of the same junction electrode. We have modeled this effect with Monte-Carlo simulations of the charge generation process in superconducting multilayers.

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