Ultra supercritical (USC) power plants offer the promise of higher efficiencies and lower emissions. Current goals of the U.S. Department of Energy’s Advanced Power Systems Initiatives include coal generation at 60% efficiency, which would require steam temperatures of up to 760°C. This research examines the steamside oxidation of alloys for use in USC systems, with emphasis placed on applications in high- and intermediate-pressure turbines.

The relationship between charge transport and mechanical properties of alkanethiol self-assembled monolayers (SAM) on Au(111) films has been investigated using an atomic force microscope with a conductive tip. Molecular tilts induced by the pressure applied by the tip cause stepwise increases in film conductivity. A decay constant {beta} = 0.57 {+-} 0.03 {angstrom}{sup -1} was found for the current passing through the film as a function of tip-substrate separation due to this molecular tilt. This is significantly smaller than the value of {approx} 1 {angstrom}{sup -1} found when the separation is changed by changing the length of the alkanethiol molecules. Calculations indicate that for isolated dithiol molecules S-bonded to hollow sites, the junction conductance does not vary significantly as a function of molecular tilt. The impact of S-Au bonding on SAM conductance is discussed.

This remedial action work plan identifies the approach and requirements for implementing the medial zone remedial action for Test Area North, Operable Unit 1-07B, at the Idaho National Laboratory. This plan details the management approach for the construction and operation of the New Pump and Treat Facility (NPTF). As identified in the remediatial design/remedial action scope of work, a separate remedial design/remedial action work plan will be prepared for each remedial component of the Operable Unit 1-07B remedial action.

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An investigation is being made into the feasibility of making a compact proton dielectric wall (DWA) accelerator for medical radiation treatment based on the high gradient insulation (HGI) technology. A small plasma device is used for the proton source. Using only electric focusing fields for transporting and focusing the beam on the patient, the compact DWA proton accelerator m system can deliver wide and independent variable ranges of beam currents, energies and spot sizes.

Dynamic mechanical analysis has been used to characterize the effects of tritium gas (initially 1 atm. pressure, ambient temperature) exposure over times up to 2.3 years on several thermoplastics-ultrahigh molecular weight polyethylene (UHMW-PE), polytetrafluoroethylene (PTFE), and Vespel{reg_sign} polyimide, and on several formulations of elastomers based on ethylene propylene diene monomer (EPDM). Tritium exposure stiffened the elastic modulus of UHMW-PE up to about 1 year and then softened it, and reduced the viscous response monotonically with time. PTFE initially stiffened, however the samples became too weak to handle after nine months exposure. The dynamic properties of Vespel{reg_sign} were not affected. The glass transition temperature of the EPDM formulations increased approximately 4 C. following three months tritium exposure.

Gas centrifuges exhibit very complex flows. Within the centrifuge there is a rarefied region, a transition region, and a region with an extreme density gradient. The flow moves at hypersonic speeds and shock waves are present. However, the flow is subsonic in the axisymmetric plane. The analysis may be simplified by treating the flow as a perturbation of wheel flow. Wheel flow implies that the fluid is moving as a solid body. With the very large pressure gradient, the majority of the fluid is located very close to the rotor wall and moves at an azimuthal velocity proportional to its distance from the rotor wall; there is no slipping in the azimuthal plane. The fluid can be modeled as incompressible and subsonic in the axisymmetric plane. By treating the centrifuge as long, end effects can be appropriately modeled without performing a detailed boundary layer analysis. Onsager's pancake approximation is used to construct a simulation to model fluid flow in a gas centrifuge. The governing 6th order partial differential equation is broken down into an equivalent coupled system of three equations and then solved numerically. In addition to a discussion on the baseline solution, known problems and future work possibilities are …

The area of transcriptomics analysis is among the more established in computational biology, having evolved in both technology and experimental design. Transcriptomics has a strong impetus to develop sophisticated computational methods due to the large amounts of available whole-genome datasets for many species and because of powerful applications in regulatory network reconstruction as well as elucidation and modeling of cellular transcriptional responses. While gene expression microarray data can be noisy and comparisons across experiments challenging, there are a number of sophisticated methods that aid in arriving at statistically and biologically significant conclusions. As such, computational transcriptomics analysis can provide guidance for analysis of results from newer experimental technologies. More recently, search methods have been developed to identify modules of genes, which exhibit coherent expression patterns in only a subset of experimental conditions. The latest advances in these methods allow to integrate multiple data types anddatasets, both experimental and computational, within a single statistical framework accounting for data confidence and relevance to specific biological questions. Such frameworks provide a unified environment for the exploration of specific biological hypothesis and for the discovery of coherent data patterns along with the evidence supporting them.

The Office of Environmental Management's (EM) Roadmap, U.S. Department of Energy--Office of Environmental Management Engineering & Technology Roadmap (Roadmap), defines the Department's intent to reduce the technical risk and uncertainty in its cleanup programs. The unique nature of many of the remaining facilities will require a strong and responsive engineering and technology program to improve worker and public safety, and reduce costs and environmental impacts while completing the cleanup program. The technical risks and uncertainties associated with cleanup program were identified through: (1) project risk assessments, (2) programmatic external technical reviews and technology readiness assessments, and (3) direct site input. In order to address these needs, the technical risks and uncertainties were compiled and divided into the program areas of: Waste Processing, Groundwater and Soil Remediation, and Deactivation and Decommissioning (D&D). Strategic initiatives were then developed within each program area to address the technical risks and uncertainties in that program area. These strategic initiatives were subsequently incorporated into the Roadmap, where they form the strategic framework of the EM Engineering & Technology Program. The EM-21 Multi-Year Program Plan (MYPP) supports the goals and objectives of the Roadmap by providing direction for technology enhancement, development, and demonstrations that will lead to …

Simulation of ductile fracture at the atomic scale reveals many aspects of the fracture process including specific mechanisms associated with void nucleation and growth as a precursor to fracture and the plastic deformation of the material surrounding the voids and cracks. Recently we have studied void coalescence in ductile metals using large-scale atomistic and continuum simulations. Here we review that work and present some related investigations. The atomistic simulations involve three-dimensional strain-controlled multi-million atom molecular dynamics simulations of copper. The correlated growth of two voids during the coalescence process leading to fracture is investigated, both in terms of its onset and the ensuing dynamical interactions. Void interactions are quantified through the rate of reduction of the distance between the voids, through the correlated directional growth of the voids, and through correlated shape evolution of the voids. The critical inter-void ligament distance marking the onset of coalescence is shown to be approximately one void radius based on the quantification measurements used, independent of the initial separation distance between the voids and the strain-rate of the expansion of the system. No pronounced shear flow is found in the coalescence process. We also discuss a technique for optimizing the calculation of fine-scale information …

(C5Me5)2LnOTf where Ln = La, Ce, Sm, Gd, and Yb have been synthesized and these derivatives are good starting materials for the synthesis of (C5Me5)2LnX derivatives. (C5Me5)2Ln(2,2'-bipyridine), where Ln = La, Ce, Sm, and Gd, along with several methylated bipyridine analogues have been synthesized and their magnetic moments have been measured as a function of temperature. In lanthanum, cerium, and gadolinium complexes the bipyridine ligand ligand is unequivocally the radical anion, and the observed magnetic moment is the result of intramolecular coupling of the unpaired electron on the lanthanide fragment with the unpaired electron on the bipyridine along with the intermolecular coupling between radicals. Comparison with the magnetic moments of the known compounds (C5Me5)2Sm(2,2'-bipyridine) and (C5Me5)2Yb(2,2'-bipyridine) leads to an understanding of the role of the Sm(II)/Sm(III) and Yb(II)/Yb(III) couple in the magnetic properties of (C5Me5)2Sm(2,2'-bipyridine) and (C5Me5)2Yb(2,2'-bipyridine). In addition, crystal structures of (C5Me5)2Ln(2,2'-bipyridine) and [(C5Me5)2Ln(2,2'-bipyridine)][BPh4](Ln= Ce and Gd), where the lanthanide is unequivocally in the +3 oxidation state, give the crystallographic characteristics of bipyridine as an anion and as a neutral ligand in the same coordination environment, respectively. Substituted bipyridine ligands coordinated to (C5Me5)2Yb are studied to further understand how the magnetic coupling in (C5Me5)2Yb(2,2'-bipyridine) changes with substitutions. In the …

We describe a domain decomposition algorithm for use in several variants of the parallel adaptive meshing paradigm of Bank and Holst. This algorithm has low communication, makes extensive use of existing sequential solvers, and exploits in several important ways data generated as part of the adaptive meshing paradigm. We show that for an idealized version of the algorithm, the rate of convergence is independent of both the global problem size N and the number of subdomains p used in the domain decomposition partition. Numerical examples illustrate the effectiveness of the procedure.

The path towards realizing peta-scale computing isincreasingly dependent on building supercomputers with unprecedentednumbers of processors. To prevent the interconnect from dominating theoverall cost of these ultra-scale systems, there is a critical need forhigh-performance network solutions whose costs scale linearly with systemsize. This work makes several unique contributions towards attaining thatgoal. First, we conduct one of the broadest studies to date of high-endapplication communication requirements, whose computational methodsinclude: finite-difference, lattice-bolzmann, particle in cell, sparselinear algebra, particle mesh ewald, and FFT-based solvers. Toefficiently collect this data, we use the IPM (Integrated PerformanceMonitoring) profiling layer to gather detailed messaging statistics withminimal impact to code performance. Using the derived communicationcharacterizations, we next present fit-trees interconnects, a novelapproach for designing network infrastructure at a fraction of thecomponent cost of traditional fat-tree solutions. Finally, we propose theHybrid Flexibly Assignable Switch Topology (HFAST) infrastructure, whichuses both passive (circuit) and active (packet) commodity switchcomponents to dynamically reconfigure interconnects to suit thetopological requirements of scientific applications. Overall ourexploration leads to a promising directions for practically addressingthe interconnect requirements of future peta-scale systems.

This technical bulletin documents measured peak equipment load data from 39 laboratory spaces in nine buildings across five institutions. The purpose of these measurements was to obtain data on the actual peak loads in laboratories, which can be used to rightsize the design of HVAC systems in new laboratories. While any given laboratory may have unique loads and other design considerations, these results may be used as a 'sanity check' for design assumptions.

A CLIC designed 18 cells, low group velocity (2.4% to 1.0% c), X-band (11.4 GHz) accelerator structure (denoted T18) was designed at CERN, its cells were built at KEK, and it was assembled and tested at SLAC. An interesting feature of this structure is that the gradient in the last cell is about 50% higher than that in the first cell. This structure has been RF conditioned at SLAC NLCTA for about 1400 hours where it incurred about 2200 breakdowns. This paper presents the characteristics of these breakdowns, including (1) the breakdown rate dependence on gradient, pulse width and conditioning time, (2) the breakdown distribution along the structure, (3) relation between breakdown and pulsed heating dependence study and (4) electric field decay time for breakdown changing over the whole conditioning time. Overall, this structure performed very well, having a final breakdown rate of less than 1e-6/pulse/m at 106 MV/m with 230 ns pulse width.

One of the goals of the Saltstone variability study is to identify the operational and compositional variables that control or influence the important processing and performance properties of Saltstone mixes. The protocols developed in this variability study are ideally suited as a tool to assess the impact of proposed changes to the processing flow sheet for Liquid Waste Operations (LWO). One such proposal that is currently under consideration is to introduce a leaching step in the treatment of the High Level Waste (HLW) sludge to remove aluminum prior to vitrification at the Defense Waste Processing Facility (DWPF). This leachate would significantly increase the soluble aluminate concentrations as well as the free hydroxide ion concentration in the salt feed that will be processed at the Saltstone Processing Facility (SPF). Consequently, an initial study of the impact of increased aluminate concentration on the Saltstone grout properties was performed. The projected compositions and ranges of the aluminate rich salt stream (which includes the blending strategy) are not yet available and consequently, in this initial report, two separate salt stream compositions were investigated. The first stream starts with the previously projected baseline composition of the salt solution that will be fed to SPF from …

This project began with the simple goal of trying to understand the diversity of dissimilatory metal-reducing microorganisms that might be found in subsurface environments. It ended with a sophisticated understanding not only of what microorganisms are important for metal reduction in uranium-contaminated subsurface environments, but also their physiological status during in situ uranium bioremediation. These findings have provided unprecedented insight into uranium bioremediation and the methods by which this process might be optimized. A brief summary of the major accomplishments of the project is given.

The Department of Energy Savannah River Site vitrifies nuclear waste incident to defense programs through its Defense Waste Processing Facility (DWPF). The piping in the DWPF seal pot jumper configuration must withstand the stresses during an unlikely but potential deflagration event, and maintain its safety function for a 20-year service life. Carbon fiber-reinforced epoxy composites (CFR) were proposed for protection and reinforcement of piping during such an event. The proposed CFR materials have been ASME-approved (Section XI, Code Case N-589-1) for post-construction maintenance and is DOT-compliant per 49CFR 192 and 195. The proposed carbon fiber/epoxy composite reinforcement system was originally developed for pipeline rehabilitation and post-construction maintenance in petrochemical, refineries, DOT applications and other industries. The effects of ionizing radiation on polymers and organic materials have been studied for many years. The majority of available data are based on traditional exposures to gamma irradiation at high dose rates ({approx}10,000 Gy/hr) allowing high total dose within reasonable test periods and general comparison of different materials exposed at such conditions. However, studies in recent years have shown that degradation of many polymers are sensitive to dose rate, with more severe degradation often observed at similar or even lower total doses when exposed …

The goal of this project was to answer the following questions concerning response to a future anthrax release (or suspected release) in a building: 1. Based on past experience, what rules of thumb can be determined concerning: (a) the amount of sampling that may be needed to determine the extent of contamination within a given building; (b) what portions of a building should be sampled; (c) the cost per square foot to decontaminate a given type of building using a given method; (d) the time required to prepare for, and perform, decontamination; (e) the effectiveness of a given decontamination method in a given type of building? 2. Based on past experience, what resources will be spent on evaluating the extent of contamination, performing decontamination, and assessing the effectiveness of the decontamination in abuilding of a given type and size? 3. What are the trade-offs between cost, time, and effectiveness for the various sampling plans, sampling methods, and decontamination methods that have been used in the past?

The U.S. Department of Energy plans to vitrify both high-level and low-activity waste at the Hanford Site in southeastern Washington State. One aspect of the planning includes a need for a caustic recycle process to separate sodium hydroxide for recycle. Sodium is already a major limitation to the waste-oxide loading in the low-activity waste glass to be vitrified at the Waste Treatment Plant, and additional sodium hydroxide will be added to remove aluminum and to control precipitation in the process equipment. Aluminum is being removed from the high level sludge to reduce the number of high level waste canisters produced. A sodium recycle process would reduce the volume of low-activity waste glass produced and minimize the need to purchase new sodium hydroxide, so there is a renewed interest in investigating sodium recycle. This document describes an electrochemical facility for recycling sodium for the WTP.

Sayers and Kachanov (1991) defined crack-influence parameters that are shown to be directly related to Thomsen (1986) weak-anisotropy seismic parameters for fractured reservoirs when the crack/fracture density is small enough. These results are then applied to the problem of seismic wave propagation in polar (i.e., non-isotropic) reservoirs having HTI seismic wave symmetry due to the presence of aligned vertical fractures and resulting in azimuthal seismic wave symmetry at the earth's surface. The approach presented suggests one method of inverting for fracture density from wave-speed data. It is also observed that the angular location {theta}{sub ex} of the extreme value (peak or trough) of the quasi-SV-wave speed for VTI occurs at an angle determined approximately by the formula tan{sup 2} {theta}{sub ex} {approx_equal} tan {theta}{sub m} = [(c{sub 33} - c{sub 44})/(c{sub 11}-c{sub 44})]{sup 1/2}, where {theta}{sub m} is an angle determined directly (as shown) from the c{sub ij} elastic stiffnesses, whenever these are known from either quasi-static or seismic wave measurements. Alternatively, {theta}{sub ex} is given in terms of the Thomsen seismic anisotropy parameters by tan {theta}{sub ex} {approx_equal} ([v{sub p}{sup 2}(0)-v{sub s}{sup 2}(0)]/[(1 + 2{epsilon})v{sub p}{sup 2}(0)-v{sub s}{sup 2}(0)]){sup 1/4}, where {epsilon} = (c{sub 11}-c{sub 33})/2c{sub 33}, v{sub p}{sup …

A new energetic particle-induced Geodesic Acoustic Mode (EGAM) is shown to exist. The mode frequency, mode structure, and mode destabilization are determined non-perturbatively by energetic particle kinetic effects. In particular the EGAM frequency is found to be substantially lower than the standard GAM frequency. The radial mode width is determined by the energetic particle drift orbit width and can be fairly large for high energetic particle pressure and large safety factor. These results are consistent with the recent experimental observation of the beam- driven n=0 mode in DIII-D. The new mode is important since it can degrade energetic particle confinement as shown in the DIII-D experiments. The new mode may also affect the thermal plasma confinement via its interaction with plasma micro-turbulence.

The inclusive B -> Xs l+ l- decay rate in the large q2 region (q2> m_psi'2) receives significant nonperturbative corrections. The resulting uncertainties can be drastically reduced by normalizing the rate to the B -> Xu l nu rate with the same q2 cut, which allows for much improved tests of short distance physics. We calculate this ratio, including the order 1/m_b3 nonperturbative corrections and the analytically known NNLO perturbative corrections. Since in the large q2 region an inclusive measurement may be feasible via a sum over exclusive states, our results could be useful for measurements at LHCb and possibly for studies of B -> Xd l+ l-.

We derive an index theorem for the Dirac operator in the background of various topological excitations on an R{sup 3} x S{sup 1} geometry. The index theorem provides more refined data than the APS index for an instanton on R{sup 4} and reproduces it in decompactification limit. In the R{sup 3} limit, it reduces to the Callias index theorem. The index is expressed in terms of topological charge and the {eta}-invariant associated with the boundary Dirac operator. Neither topological charge nor {eta}-invariant is typically an integer, however, the non-integer parts cancel to give an integer-valued index. Our derivation is based on axial current non-conservation--an exact operator identity valid on any four-manifold--and on the existence of a center symmetric, or approximately center symmetric, boundary holonomy (Wilson line). We expect the index theorem to usefully apply to many physical systems of interest, such as low temperature (large S{sup 1}, confined) phases of gauge theories, center stabilized Yang-Mills theories with vector-like or chiral matter (at S{sup 1} of any size), and supersymmetric gauge theories with supersymmetry-preserving boundary conditions (also at any S{sup 1}). In QCD-like and chiral gauge theories, the index theorem should shed light into the nature of topological excitations responsible for …