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A novel model has been developed to capture size scale and gradient effects within the context of continuum crystal plasticity by explicitly incorporating details of dislocation transport, coupling dislocation transport to slip, evolving spatial distributions of dislocations consistent with the flux, and capturing the interactions among various dislocation populations. Dislocation flux and density are treated as nodal degrees of freedom in the finite element model, and they are determined as part of the global system of equations. The creation, annihilation and flux of dislocations between elements are related by transport equations. Crystallographic slip is coupled to the dislocation flux and the stress state. The resultant gradients in dislocation density and local lattice rotations are analyzed for geometrically necessary and statistically stored dislocation contents that contribute to strength and hardening. Grain boundaries are treated as surfaces where dislocation flux is restricted depending on the relative orientations of the neighboring grains. Numerical results show different behavior near free surfaces and non-deforming surfaces resulting from differing levels of dislocation transmission. Simulations also show development of dislocation pile-ups at grain boundaries and an increase in flow strength reminiscent of the Hall-Petch model. The dislocation patterns have a characteristic size independent of the numerical discretization.

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This report describes the work performed during the first semi-annual third year of the project, ''Preferred Waterflood Management Practices for the Spraberry Trend Area''. The objective of this project is to significantly increase field-wide production in the Spraberry Trend in a short time frame through the application of preferred practices for managing and optimizing water injection. Our goal is to dispel negative attitudes and lack of confidence in water injection and to document the methodology and results for public dissemination to motivate waterflood expansion in the Spraberry Trend. To achieve this objective, in this period we concentrated our effort on analyzing production and injection data to optimize the reservoir management strategies for Germania Spraberry Unit. This study address the reservoir characterization and monitoring of the waterflooding project and propose alternatives of development of the current and future conditions of the reservoir to improve field performance. This research should serve as a guide for future work in reservoir simulation and can be used to evaluate various scenarios for additional development as well as to optimize the operating practices in the field. The results indicate that under the current conditions, a total of 1.410 million barrels of oil can be produced in …

The SpinTek rotary microfilter is being considered as an alternative to crossflow filtration. Prior testing evaluated the vendor's standard design for a 1-disk and 3-disk design. We noted several areas of improvement during the testing of the two filter systems that can be included in the 25-disk plant size unit.This report outlines several potential enhancements and improvements to the vendor's standard design which would extend the lifetime of the unit and increase the ability to perform maintenance for units deployed in radioactive service. The enhancements proposed in this report can be implemented to the current design with minimal impact to the cost and schedule of the purchase of the standard unit. An example of this is the replacement of the current mechanical seal with a bellows seal. The improvements proposed will require an extensive redesign of components found in the current system such as the filter chamber.

Argonne's mission is to serve DOE and national security by advancing the frontiers of knowledge, by creating and operating forefront scientific user facilities, and by providing innovative and effective approaches and solutions to energy, environmental, and security challenges to national and global well-being, in the near and long term, as a contributing member of the DOE laboratory system. We contribute significantly to DOE's mission in science, energy resources, environmental stewardship, and national security, with lead roles in the areas of science, operation of scientific facilities, and energy. In accomplishing our mission, we partner with DOE, other federal laboratories and agencies, the academic community, and the private sector. Argonne is pursuing ten visionary strategic goals to deliver extraordinary science and technology with significant value to the nation: (1) Develop the technologies and infrastructure needed to produce, store, and distribute hydrogen fuel. (2) Close the nuclear fuel cycle, reducing the cost of nuclear waste disposal by billions of dollars and disposing of weapons-grade plutonium and actinides. (3) Develop advanced nuclear power technologies that are safe, economical, proliferation-resistant, and environmentally sustainable. (4) Plan, design, construct, and operate the Rare Isotope Accelerator (RIA) and make fundamental discoveries in nuclear physics and astrophysics. (5) Construct …

The Analytical Development Section (ADS) of the Savannah River Technology Center (SRTC) has been requested to perform beryllium (Be) analysis on digested Air Filter Paper and GHOSTWIPE (Trade Mark) samples by Inductively Coupled Plasma Emission Spectrometry (ICP-ES). One of the important figures of merit for this analysis is the detection limit (LOD), the smallest concentration of an element that can be detected with a defined certainty. To meet the site Industrial Hygiene (IH) requirements, an instrument LOD of 0.03 mg per Air Filter Paper (1 hr sample) and 0.2 mg per GHOSTWIPE (Trade Mark) must be demonstrated. Another important analytical parameter is the effect on the Be quantization from potential spectral interfering matrix elements. Any existing spectral overlaps could give false positives or increase the measured Be concentrations in these matrices. The purpose of this study was to document the Analytical Development Sections' s contained ICP-ES performance in these two areas. In addition, other Quality Control recommendations will be discussed.

The Defense Waste Processing Facility (DWPF) melter has operated for over eight years with more than six years of radioactive operations. For each sludge batch of waste processed a sample of the radioactive glass is analyzed. In conjunction with the pour stream sampling of Sludge Batch 2, a sample of the glass in contact with the pour spout insert was also collected for analysis. The samples were evaluated for chemical composition, crystal content and redox.

The Department of Energy selected caustic-side solvent extraction (CSSX) as the preferred cesium-removal technology for SRS high-level waste. In the pretreatment step of the CSSX flowsheet, the incoming salt solution, which contains entrained sludge, is contacted with MST to adsorb strontium and selected actinides. An alternative approach replaces MST with the addition of sodium permanganate, strontium nitrate, and hydrogen peroxide. The pretreatment operation then filters the resulting slurry to remove the sludge and MST or manganese oxide and strontium carbonate solids. The filtrate receives further treatment in the solvent extraction system. SRTC personnel coordinated tests using a SpinTek rotary microfilter at the vendor location in FY01. These tests demonstrated a significant improvement - 2.5 to 6 times increase - in performance relative to the conventional cross-flow filter units. Rotary microfilter testing used a filter disk with nominal pore size of either 0.1-micron or 0. 5-micron. The custom-made disks used sintered metal sheets as the filter media. The disks differed slightly in design of the permeate carrier, which facilitates flow of the product liquid. We measured filter flux and filter decontamination factor. For determining the decontamination factor, we collected samples of filtrate and feed during each test and analyzed the samples …

It has long been recognized that a common ground exists between governing equations used for describing various flow and transport phenomena in porous media. Put another way they are all generally based on the same form of mass and/or energy conservation laws. This implies that there may exist a unified formulation and numerical scheme applicable to modeling all of these physical processes. This paper explores such a possibility and proposes a generalized framework, as well as a mathematical formulation for modeling all known transport phenomena in porous media. Based on this framework, a unified numerical approach is developed and tested using multidimensional, multiphase flow, isothermal and nonisothermal reservoir simulators. In this approach, a spatial domain of interest is discretized with an unstructured grid, then a time discretization is carried out with a backward, first-order, finite-difference method. The final discrete nonlinear equations are handled fully implicitly, using Newton iteration. In addition, the fracture medium is handled using a general dual-continuum concept with continuum or discrete modeling methods. A number of applications are discussed to demonstrate that with this unified approach, modeling a particular porous-medium flow and transport process simply becomes a matter of defining a set of state variables, along with …

Air pollution is a growing concern for both the US government and its citizens. Current legislation is moving in the direction of lower emissions standards for the major pollutants, SO{sub x} and NO{sub x}. The work performed under this DOE grant focused on finding a catalyst that, when added to coal, will effectively reduce the amount of NO{sub x} produced during combustion. The test program was divided into four major tasks: (1) evaluating the impact of a combustion catalyst on nitrogen release; (2) optimizing catalyst formulation; (3) preparing a preliminary economic evaluation; and (4) outlining future test plans, costs and schedule. More than 100 bench-scale, proof-of-concept tests were completed with more than 30 different catalysts, using two different coal types, River Hill Pittsburgh 8 (River Hill) and PRB, under oxidizing and reducing conditions. The results showed that catalysts were effective in increasing, by more than 30%, the nitrogen gas (N{sub 2}) release in River Hill Pittsburgh 8 coal and more than 20% in the PRB coal. Preliminary economics suggest this technology is comparable with current combustion NO{sub x} control technologies such as overfire air addition, SNCR and reburning. Pilot-scale tests are planned in a system with low-NO{sub x} burners to …

This paper presents analytical solutions for one-dimensional radial transient flow through horizontal, unsaturated fractured rock formation. In these solutions, unsaturated flow through fractured media is described by a linearized Richards' equation, while fracture-matrix interaction is handled using the dual-continuum concept. Although linearizing Richards' equation requires a specially correlated relationship between relative permeability and capillary pressure functions for both fractures and matrix, these specially formed relative permeability and capillary pressure functions are still physically meaningful. These analytical solutions can thus be used to describe the transient behavior of unsaturated flow in fractured media under the described model conditions. They can also be useful in verifying numerical simulation results, which, as demonstrated in this paper, are otherwise difficult to validate.

The overall objective of the present project was to identify and assess strategies and solutions for the management of industry problems related to carbon in ash. Specific issues addressed included: (1) the effect of parent fuel selection on ash properties and adsorptivity, including a first ever examination of the air entrainment behavior of ashes from alternative (non-coal) fuels; (2) the effect of various low-NOx firing modes on ash properties and adsorptivity based on pilot-plant studies; and (3) the kinetics and mechanism of ash ozonation. This laboratory data has provided scientific and engineering support and underpinning for parallel process development activities. The development work on the ash ozonation process has now transitioned into a scale-up and commercialization project involving a multi-industry team and scheduled to begin in 2004. This report describes and documents the laboratory and pilot-scale work in the above three areas done at Brown University and the University of Utah during this three-year project.

The Run II physics program of CDF and D0 has just begun with the first 72 pb{sup -1} of analysis quality data collected at the center-of-mass energy of 1.96 TeV. The Electroweak measurements are among the first and most important benchmarks for the best understanding of the detectors and testing the Standard Model. We present measurements of the W and Z inclusive cross sections and decays asymmetries, recent results in di-boson physics and searches for new physics which make use of distinct electroweak signatures.

Creep and IG cracking of nickel-base alloys depend principally on two factors--the deformation behavior and the effect of the environment. We have shown that both contribute to the observed degradation in primary water. The understanding of cracking does not lie wholly within the environmental effects arena, nor can it be explained only by intrinsic mechanical behavior. Rather, both processes contribute to the observed behavior in primary water. In this project, we had three objectives: (1) to verify that grain boundaries control deformation in Ni-16Cr-9Fe at 360 C, (2) to identify the environmental effect on IGSCC, and (3) to combine CSLBs and GBCs to maximize IGSCC resistance in Ni-Cr-Fe in 360 C primary water. Experiments performed in hydrogen gas at 360 C confirm an increase in the primary creep rate in Ni-16Cr-9Fe at 360 C due to hydrogen. The creep strain transients caused by hydrogen are proposed to be due to the collapse of dislocation pile-ups, as confirmed by observations in HVEM. The observations only partially support the hydrogen-enhanced plasticity model, but also suggest a potential role of vacancies in the accelerate creep behavior in primary water. In high temperature oxidation experiments designed to examine the potential for selective internal oxidation …

The authors are in the re-evaluating of all the actinide cross section evaluations in LLNL's ENDL database, starting with uranium and focusing on inventory changing reactions. This article describes their first serious pass at updating the uranium cross section data, including estimates of cross section uncertainties. Furthermore, they are developing new tools to automate the re-evaluation and this article contains some preliminary results from these codes, namely the {sup 235}U(n, 2n) and {sup 238}U(n, 2n) evaluations.

Gas scrubbers for air-pollution control of volatile organic compounds (VOC) cover a wide range of technologies. In this review, we have attempted to evaluate the single-pass scrubber destruction and removal efficiencies (DREs) for a range of gas-scrubber technologies. We have focused primarily on typical industrial DREs for the various technologies, typical problems, and any DRE-related experiential information available. The very limited literature citations found suggest significant differences between actual versus design performance in some technologies. The potentially significant role of maintenance in maintaining DREs was also investigated for those technologies. An in-depth portrayal of the entire gas scrubbing industry is elusive. Available literature sources suggest significant differences between actual versus design performance in some technologies. Lack of scrubber system maintenance can contribute to even larger variances. ''Typical'' industrial single-pass performance of commonly used VOC gas scrubbers generally ranged from {approx}80 to 99%. Imperfect solid and/or liquid particulates capture (possibly as low as 95% despite design for 99+% capture efficiency) can also lead to VOC releases. Changing the VOC composition in the gas stream without modifying scrubber equipment or operating conditions could also lead to significant deterioration in attainable destruction and removal efficiencies.

This study was focused on meeting the following objectives concerning the process of methyl tertiary butyl ether (MTBE) biodegradation, with the goal of optimizing this process in situ: 1. Assess whether intrinsic bioattenuation of MTBE is feasible under aerobic conditions across several contaminated sites. 2. Determine the effect of co-contaminants, specifically water-soluble gasoline components (most notably benzene, toluene, ethylbenzene and xylenes [BTEX]) on MTBE biodegradation. 3. Determine whether microbial and/or chemical factors contribute to different MTBE degradative activities. 4. Isolate and characterize MTBE-degrading microorganisms from sediments in which MTBE biodegradation was observed.

This project had two main objectives. The first major goal was to develop new, powerful computational simulation capabilities. It was important that these tools have the combination of the accuracy needed to describe the quantum mechanical nature of nanoscale systems and the efficiency required to be applied to realistic, experimentally derived materials. The second major goal was to apply these computational methods to calculate and predict the properties of quantum dots--initially composed of silicon, but then of other elements--which could be used to build novel nanotechnology devices. The driving factor of our purpose has been that, through the development and successful application of these tools, we would generate a new capability at LLNL that could be used to make nanostructured materials ''smarter'', e.g., by selectively predicting how to engineering specific, desired properties. To carry out the necessary work to successfully complete this project and deliver on our goals, we established a two-pronged effort from the beginning: (1) to work on developing new, more efficient algorithms and quantum simulation tools, and (2) to solve problems and make predictions regarding properties of quantum dots which were being studied experimentally here at Livermore.

Extreme conditions of density and temperature of interest to DNT are similar to conditions of low-altitude atmospheres of neutron stars. Consequently, HED experimental capabilities being developed at LLNL (NIF, petawatt lasers) will open the door to laboratory studies of neutron star atmospheres. This capability will seed a new era in the study of extreme physics generated by strongly radiation dominated flows and laser-plasma interactions for the laboratory study of distant astrophysical phenomena. Indeed as has been noted by the recent Davidsen report on Frontiers of HEDPP (p. 85) ''Accretion disks and atmospheres of neutron stars likely fall in the radiation-dominated regimes, where the radiation pressure dominates the particle pressure. Unique dynamics can ensue in such a radiation dominated plasma, especially in the presence of turbulent flows and magnetic fields. With the next generation of HED facilities such as ZR, NIF, coupled with ultra-intense laser ''heater beams'', it may become possible to create radiation-dominated plasma conditions in the laboratory relevant to neutron star (and black hole) accretion dynamics''. With the recent advent of the Rossi XTE time-resolved x-ray satellite, we have entered a new era in our ability to probe the physics and dynamics of neutron stars and black holes on …

The INCCA (Integrated Climate and Carbon) strategic initiative developed and applied the ability to simulate the fate and climate impact of fossil fuel-derived carbon dioxide (CO{sub 2}) on a global scale. Coupled climate and carbon cycle modeling like that of INCCA is required to understand and predict the future environmental impacts of fossil fuel burning. At present, atmospheric CO{sub 2} concentrations are prescribed, not simulated, in large climate models. Credible simulations of the entire climate system, however, need to predict time-evolving climate forcing using anthropogenic emissions as the fundamental input. Predicting atmospheric CO{sub 2} concentrations represents a substantial scientific advance because there are large natural sources and sinks of carbon that are likely to change as a result of climate change. Both terrestrial (e.g., vegetation on land) and oceanic components of the carbon cycle are known to be sensitive to climate change. Estimates of the amount of man-made CO{sub 2} that will accumulate in the atmosphere depend on understanding the carbon cycle. For this reason, models that use CO{sub 2} emissions, not prescribed atmospheric concentrations, as fundamental inputs are required to directly address greenhouse-related questions of interest to policymakers.

The goal of the project was to understand the effect of shocks on the subsequent mechanical response of metals. The framework revolves around the sequence and timing of events during shock loading. A shock will transmit through a solid at speed of several mm per {micro}s. The result of the shock passage is a step change in the velocity of the material. This subsequent velocity will cause deformation in the material that could extend in time to several 10s or 100s of {micro}s after the passage of the shock. How the material responds in this timeframe after shock passage is intimately related to its mechanical properties. The mechanical properties of interest are the stress-strain response, the susceptibility to localization, and the failure process. In short, the shock passes through a material first before it has time to move, however it does send the material into motion that causes mechanical deformation and usually some sort of failure.

Most optical pulses, even at the 10-femtosecond timescale, consist of several oscillations of the electric field. By producing and amplifying an ultra-broadband continuum, single cycle (e 3 fs) or shorter optical pulses may be generated. This requires a very challenging pulse-compression with sub-femtosecond accuracy. Production of these single-cycle pulses will lead to new generations of experiments in the areas of coherent control of chemical excitations and reactions, 0.1-fs high-order harmonic (XUV) generation for probing of materials and fast processes, and selective 3-D micron-scale material removal and modification. We activated the first stage of a planned three-stage optical parametric amplifier (OPA) that would ultimately produce sub-3 fs pulses. Active control with a learning algorithm was implemented to optimize the continuum generated in an argon-filled capillary and to control and optimize the final compressed pulse temporal shape. A collaboration was initiated to coherently control the population of different states upon dissociation of Rb{sub 2}. Except for one final optic, a pulse compressor and diagnostics were constructed to produce and characterize pulses in the 5-fs range from the first OPA stage.