There has been significant progress in the ab initio approaches to the structure of light nuclei. One such method is the ab initio no-core shell model (NCSM). Starting from realistic two- and three-nucleon interactions this method can predict low-lying levels in p-shell nuclei. In this contribution, we present a brief overview of the NCSM with examples of recent applications. We highlight our study of the parity inversion in {sup 11}Be, for which calculations were performed in basis spaces up to 9{Dirac_h}{Omega} (dimensions reaching 7 x 10{sup 8}). We also present our latest results for the p-shell nuclei using the Tucson-Melbourne TM three-nucleon interaction with several proposed parameter sets.

BlueGene/L is the next large supercomputer for the DOE ASC program. BlueGene/L will consist of 65,000 dual processor IBM PowerPC 440 processors, each with attached FPU. Several interconnect networks consisting of a full 3D torus, combining tree, barrier tree, and interrupt tree are used to maximize computing efficiency. The theoretical peak performance of the system is 360 Teraflops/s.

The first quarter of 2004 was dedicated to tree planting activities in two locations in Kentucky. During the first year of this project there was not available mine land to plant in the Hazard area, so 107 acres were planted in the Martin County mine location. This year 120 acres were planted in the Hazard area to compensate for the prior year and an additional 57 acres were planted on Peabody properties in western Kentucky. Additional sets of special plots were established on each of these areas that contained 4800 seedlings each for carbon sequestration demonstrations. Plantings were also conducted to continue compaction and water quality studies on the newly established areas as well as continual measurements of the first year's plantings. Total plantings on this project now amount to 357 acres containing 245,960 seedlings. During the second quarter of this year monitoring systems were established for all the new research areas. Weather data pertinent to the research as well as hydrology and water quality monitoring continues to be conducted on all areas. Studies established to assess specific questions pertaining to carbon flux and the invasion of the vegetation by small mammals are being quantified. Experimental practices initiated with this …

A monitoring program to measure treatment effects on above ground, and below ground carbon and nitrogen pools for the planting areas is being conducted. The collection of soil and tissue samples from both the 2003 and 2004 plantings is complete and are currently being processed in the laboratory. Detailed studies have been initiated to address specific questions pertaining to carbon cycling. Examinations of decomposition and heterotropic respiration on carbon cycling in the reforestation plots were continued during this reporting period. A whole-tree harvesting method was employed to evaluate carbon accumulation as a function of time on the mined site. The trees were extracted from the sites and separated into the following components: foliage, stems, branches, and roots.

Ti K-edge x-ray absorption spectroscopy was used to explore the local titanium environment and valence in 2-4 mol% Ti-doped sodium alanate. An estimate of the oxidation state of the dopant, based upon known standards, revealed a zero-valent titanium atom. An analysis of the near-edge and extended fine structures indicates that the Ti does not enter substitutional or interstitial sites in the NaAlH{sub 4} lattice. Rather, the Ti is located on/near the surface and is coordinated by 10.2 {+-} 1 aluminum atoms with an interatomic distance of 2.82 {+-} 0.01 {angstrom}, similar to that of TiAl{sub 3}. The Fourier transformed EXAFS spectra reveals a lack of long-range order around the Ti dopant indicating that the Ti forms nano-clusters of TiAl{sub 3}. The similarity of the spectra in the hydrided and dehydrided samples suggests that the local Ti environment is nearly invariant during hydrogen cycling.

Mechanically alloyed oxide dispersion strengthened (ODS) Fe-Cr-Al alloy thin walled tubes and sheets, produced via powder processing and consolidation methodologies, are promising materials for eventual use at temperatures up to 1200 C in the power generation industry, far above the temperature capabilities of conventional alloys. Target end-uses range from gas turbine combustor liners to high aspect ratio (L/D) heat exchanger tubes. Grain boundary creep processes at service temperatures, particularly those acting in the hoop direction, are the dominant failure mechanisms for such components. The processed microstructure of ODS alloys consists of high aspect ratio grains aligned parallel to the tube axis, a result of dominant axial metal flow which aligns the dispersoid particles and other impurities in the longitudinal direction. The dispersion distribution is unaltered on a micro scale by recrystallization thermal treatments, but the high aspect ratio grain shape typically obtained limits transverse grain spacing and consequently the hoop creep response. Improving hoop creep in ODS-alloy components will require understanding and manipulating the factors that control the recrystallization behavior, and represents a critical materials design and development challenge that must be overcome in order to fully exploit the potential of ODS alloys. The objectives of this program are to …

Bioaerosol mass spectrometry (BAMS) is being developed to analyze and identify biological aerosols in real-time. Mass spectra of individual Bacillus endospores were measured here with a bipolar aerosol time-of-flight mass spectrometer in which molecular desorption and ionization were produced using a single laser pulse from a Q-switched, frequency-quadrupled Nd:YAG laser that was modified to have an approximately flattop profile. The flattened laser profile allowed the minimum fluence required to desorb and ionize significant numbers of ions from single aerosol particles to be determined. For Bacillus spores this threshold had a mean value of approximately 1 nJ/{micro}m{sup 2} (0.1 J/cm{sup 2}). Thresholds for individual spores, however, could apparently deviate by 20% or more from the mean. Threshold distributions for clumps of MS2 bacteriophage and bovine serum albumin were subsequently determined. Finally, the flattened profile was observed to increase the reproducibility of single spore mass spectra. This is consistent with the general conclusions of our earlier paper on the fluence dependence of single spore mass spectra and is particularly significant because it is expected to enable more robust differentiation and identification of single bioaerosol particles.

This document summarizes the results of a three year effort to develop a parametric x-ray (PXR) source. The emphasis of this research was to demonstrate production of high yield monoenergetic x-rays. Production of PXR is accomplished by placing a crystal in a relativistic electron beam. The process was first demonstrated in 1985 in Russia. Numerous papers were written about the characteristics of PXR from both experimental and theoretical perspectives. The advantage of PXR over other monoenergetic x-ray sources is that it is produced at large angle relative to the electron beam and at high intensity. None of the previous work described in the literature capitalized on this effect to study what is required in order to generate an effective monoenergetic x-ray source that can be used for practical applications. The work summarized here describes the process done in order to optimize the PXR production process by selecting an appropriate crystal and the optimal conditions. The research focused on production of 18 keV x-rays which are suitable for mammography however the results are not limited to this application or energy range. We are the first group to demonstrate x-ray imaging using PXR. Such sources can improve current medical imaging modalities. More …

High-level nuclear waste produced from fuel reprocessing operations at the Savannah River Site (SRS) requires pretreatment to remove {sup 137}Cs, {sup 90}Sr and alpha-emitting radionuclides (i.e., actinides) prior to disposal. Separation processes planned at SRS include caustic side solvent extraction, for {sup 137}Cs removal, and ion exchange/sorption of {sup 90}Sr and alpha-emitting radionuclides with monosodium titanate (MST). The predominant alpha-emitting radionuclides in the highly alkaline waste solutions include plutonium isotopes {sup 238}Pu, {sup 239}Pu and {sup 240}Pu. This paper describes results from a project to produce sorbents that exhibit increased removal kinetics and capacity for {sup 90}Sr and alpha-emitting radionuclides versus that of the baseline MST material. Testing indicated that MST samples prepared in the presence of organic-based templating agents showed limited improvements in performance compared to the baseline MST. We observed significantly improved plutonium and neptunium removal performance with MST samples prepared upon the addition of a proprietary reagent. The modified MST offers the possibility of increased throughput and reduced solids handling in waste processing facilities at the SRS.

No-core shell model (NCSM) calculations using ab initio effective interactions are very successful in reproducing the experimental nuclear spectra. While a great deal of work has been directed toward computing effective interactions from bare nucleon-nucleon (NN) and three-nucleon forces, less progress has been made in calculating the effective operators. Thus, except for the relative kinetic energy, the proton radius, and the NN pair density, all investigations have used bare operators. We apply the Lee-Suzuki procedure to general two-body operators, investigating the importance of the approximations involved. In particular we concentrate on the limitations of the two-body cluster approximation.

We implement an effective operator formalism for general one- and two-body operators, obtaining results consistent with the no-core shell model (NCSM) wave functions. The Argonne V8' nucleon-nucleon potential was used in order to obtain realistic wave functions for {sup 4}He, {sup 6}Li and {sup 12}C. In the NCSM formalism, we compute electromagnetic properties using the two-body cluster approximation for the effective operators and obtain results which are sensitive to the range of the bare operator. To illuminate the dependence on the range, we employ a Gaussian two-body operator of variable range, finding weak renormalization of long range operators (e.g., quadrupole) in a fixed model space. This is understood in terms of the two-body cluster approximation which accounts mainly for short-range correlations. Consequently, short range operators, such as the relative kinetic energy, will be well renormalized in the two-body cluster approximation.

The effects of oxide film on the corrosion behavior of Titanium Grade 7 (0.12-0.25% Pd) in fluoride-containing NaCl brines have been investigated. With the presence of a 0.6 {micro}m thick oxide layer, the annealed Ti grade 7 exhibited a significant improvement on the anodic polarization behavior. However, the oxide film did not demonstrate sustainable corrosion resistance in fluoride-containing solutions.

The West Virginia State Building Code contains two options for energy efficiency requirements in one- and two-family dwellings. One is the International Code Council?s (ICC) 2000 International Energy Conservation Code (IECC) (ICC 1999a,b) (87-4-4.1.6). The second is an exception (replacement) for Chapter 11 of the ICC International Residential Code (IRC) (87-4-4.1.7). The West Virginia Energy Efficiency Program, West Virginia Development Office, has asked the U.S. Department of Energy (DOE) to compare the energy use resulting from the application of the 2000 IECC code and the IRC code, as amended by West Virginia. The Department's Pacific Northwest National Laboratory (PNNL) compared the energy use from compliance with the 2000 IECC to the exception to Chapter 11 of the IRC known as the ''Alternate Energy Code''.

This report summarizes techniques that use possibility theory to estimate the risk of terrorist acts. These techniques were developed under the sponsorship of the Department of Homeland Security (DHS) as part of the National Infrastructure Simulation Analysis Center (NISAC) project. The techniques have been used to estimate the risk of various terrorist scenarios to support NISAC analyses during 2004. The techniques are based on the Logic Evolved Decision (LED) methodology developed over the past few years by Terry Bott and Steve Eisenhawer at LANL. [LED] The LED methodology involves the use of fuzzy sets, possibility theory, and approximate reasoning. LED captures the uncertainty due to vagueness and imprecision that is inherent in the fidelity of the information available for terrorist acts; probability theory cannot capture these uncertainties. This report does not address the philosophy supporting the development of nonprobabilistic approaches, and it does not discuss possibility theory in detail. The references provide a detailed discussion of these subjects. [Shafer] [Klir and Yuan] [Dubois and Prade] Suffice to say that these approaches were developed to address types of uncertainty that cannot be addressed by a probability measure. An earlier report discussed in detail the problems with using a probability measure to …

These contract efforts involved the demonstration of a unique liquid free stimulation technology which was, at the beginning of these efforts, in 1993 unavailable in the US. The process had been developed, and patented in Canada in 1981, and held promise for stimulating liquid sensitive reservoirs in the US. The technology differs from that conventionally used in that liquid carbon dioxide (CO{sub 2}), instead of water is the base fluid. The CO{sub 2} is pumped as a liquid and then vaporizes at reservoir conditions, and because no other liquids or chemicals are used, a liquid free fracture is created. The process requires a specialized closed system blender to mix the liquid CO{sub 2} with proppant under pressure. These efforts were funded to consist of up to 21 cost-shared stimulation events. Because of the vagaries of CO{sub 2} supplies, service company support and operator interest only 19 stimulation events were performed in Montana, New Mexico, and Texas. Final reports have been prepared for each of the four demonstration groups, and the specifics of those demonstrations are summarized. A summary of the demonstrations of a novel liquid-free stimulation process which was performed in four groups of ''Candidate Wells'' situated in Crockett Co., …

Following a Design Basis Event (DBE), potential plugging of the PJM systems is highly probable after air compressors and/or electric power become unavailable for up to 100 hrs. Under such conditions, the rheologically bounding yield stress of the pretreated sludge simulant could reach 300-625 Pa. (Defined in WTP-RPP-100, Rev. 0, Sec. 6.1. [1] and WTP-RPP-98, Rev. 0, Secs. 5.1 and 5.2 [2].) The tests covered under this report are conservative since this range of bounding yield stress is based on the settled solids component in the tank. Also, note that CCN 065607 states that the design basis is 70 Pa for 'gelled material' over the entire tank. Three issues must be addressed by these tests: (1) Determine the required pressure and air flow to overcome the plugged sparger tube resistance following a DBE event. (2) Can the UFP PJMs be restarted with or without assistance from air spargers? (3) Show that solids can be mixed by air spargers following a DBE to allow generated hydrogen gas to rise and be vented to the vessel head space. This is to limit hydrogen concentrations below LFL level. In the first test, a full-scale sparger was simulated by a 2-inch dia. Schedule 160 …

The objective of the research is the reduction of emissions of NOx and carbon from wood waste combustion and dryer systems. Focus in on suspension (dust) burners, especially the cyclone burners that are widely used in the industry. Computational fluid dynamics (CFD) is used to help understand the details of combustion and pollutant formation in wood waste combustion systems, and to help determine the potential of combustion modification for reducing emissions. Field burners are examined with the modeling.

The Net100 project was motivated by complaints from computational scientists and researchers at DOE laboratories who were frequently unable to transfer data across the country at appropriate available bandwidth rates. Many high-performance distributed computing applications transfer large volumes of data over wide area networks and require data rates on the order of gigabits per second. Even though Internet backbone speeds have increased considerably in recent years, distributed applications are rarely able to take full advantage of these new high-capacity networks. The goal of the Net100 project was to try to improve the network performance of scientific applications without requiring the intervention of a network expert. The main objective was to have the operating system dynamically tune network flows so the application and the scientist would not have to be network-aware. The Net100 project sought to accomplish this by augmenting the tools and technology developed as a part of the NSF-sponsored Web100 project.

TATB containing explosives tend to permanently expand as their temperatures are increased or thermally cycled, a phenomenon known as ''ratchet-growth.'' Mesoscale simulations using dissipative particle dynamics (DPD) have been carried out in order to study the geometric packing effects of TATB pressed powders under stress conditions. Further, our mesoscale simulations of polycrystalline TATB pressed powders have been used to predict hot-spot changes as a function of temperature (thermal cycling) and confinement. Our DPD simulations showed irreversible permanent growth in the mesoscale pressed powders only when crystal fracture induced by the anisotropic thermal expansion of TATB was incorporated into the model.

Various projects under study require an angular-momentum-dominated electron beam generated by a photoinjector. Some of the proposals directly use the angular-momentum-dominated beams (e.g. electron cooling of heavy ions), while others require the beam to be transformed into a flat beam (e.g. possible electron injectors for light sources and linear colliders). In this paper, we report our experimental study of an angular-momentum-dominated beam produced in a photoinjector, addressing the dependencies of angular momentum on initial conditions. We also briefly discuss the removal of angular momentum. The results of the experiment, carried out at the Fermilab/NICADD Photoinjector Laboratory, are found to be in good agreement with theoretical and numerical models.

The objective of the French CEA, US-DOE INERI project is to perform a lab scale demonstration of the sulfur iodine (S-I) water splitting cycle, and assess the potential of this cycle for application to nuclear hydrogen production. The project will design, construct and test the three major component reaction sections that make up the S-I cycle. The CEA will design and test the prime (Bunsen) reaction section. General Atomics will develop and test the HI decomposition section, and SNL will develop and test the H2SO4 decomposition section. Activities for this period included initial program coordination and information exchange, the development of models and analyses that will support the design of the component sections, and preliminary designs for the component reaction sections. The sections are being designed to facilitate integration into a closed loop demonstration in a later stage of the program.

Nuclear plant operators face a significant challenge designing and modifying control rooms. This report provides guidance on planning, designing, implementing and operating modernized control rooms and digital human-system interfaces.

A distributed memory message-passing parallel implementation of a finite-volume discretization of the primitive equations in the Community Atmosphere Model is presented. These three-dimensional equations can be decoupled into a set of two-dimensional equations by the introduction of a floating vertical coordinate, resulting in considerable potential parallelism. Subsequent analysis of the data dependencies--in particular those arising from the polar singularity of the latitude-longitude coordinate system--suggests that two separate domain decompositions should be employed, each tailored for a different part of the model. The implementation requires that data be periodically redistributed between these two decompositions. Furthermore, data from nearest neighbors are kept in halo regions, which are updated between iterations. These data movements are optimized through one-sided communication primitives and multithreading. The resulting algorithm is shown to scale to very large machine configurations, even for relatively coarse resolutions.

This report describes the results of the one-year project entitled ''Improved Approaches to Design of Polymer Gel Treatments in Mature Oil Fields: Field Demonstration in Dickman Field, Ness County, Kansas''. The project was a 12-month collaboration of Grand Mesa Operating Company (a small independent), TIORCO Inc. (a company focused on improved recovery technology) and the University of Kansas. The study undertook tasks to determine an optimum polymer gel treatment design in Mississippian reservoirs, demonstrate application, and evaluate the success of the program. The project investigated geologic and engineering parameters and cost-effective technologies required for design and implementation of effective polymer gel treatment programs in the Mississippian reservoir in the Midcontinent. The majority of Mississippian production in Kansas occurs at or near the top of the Mississippian section just below the regional sub-Pennsylvanian unconformity and karst surface. Dickman Field with the extremely high water cuts and low recovery factors is typical of Mississippian reservoirs. Producibility problems in these reservoirs include inadequate reservoir characterization, drilling and completion design problems, and most significantly extremely high water cuts and low recovery factors that place continued operations at or near their economic limits. Geologic, geophysical and engineering data were integrated to provide a technical foundation …