Semiempirical interatomic potentials are developed for silicon and carbon by modeling the total energy of the system using tight-binding approaches. The parameters of the models were obtained by fitting to results from accurate first-principles Local Density Functional calculations. Applications to the computation of phonons as a function of volume for diamond-structured silicon and carbon and the thermal expansions for silicon and diamond yields results which agree well with experiment. The physical origin of the negative thermal expansion observed in silicon is explained. A tight-binding total energy model is generated capable of describing carbon systems with a variety of atomic coordinations and topologies. The model reproduces the total energy versus volume curves of various carbon polytypes as well as phonons and elastic constants of diamond and graphite. The model has also been used in the molecular-dynamics simulation of the properties of carbon clusters. The calculated ground-state geometries of small clusters (C{sub 2}--C{sub 10}) correlates well with results from accurate quantum chemical calculations, and the structural trend of clusters from C{sub 2} to C{sub 60} are investigated. 67 refs., 19 figs.

This report presents current data on production, consumption, stocks, imports, exports, and prices of the principal energy commodities in the United States. Also included are data on international production of crude oil, consumption of petroleum products, petroleum stocks, and production of electricity from nuclear-powered facilities. 36 figs., 57 tabs.

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Time-dependent deformation and time-dependent strength are being characterized for several candidate polymeric composites for flywheels. This presentation highlights the motivation and the philosophy of the characterization adopted by the authors in establishing the ongoing programs at LLL. This overview is intended to provide a basis for inferring the type of enginering data being generated for different aspects of flywheel design. The details of these data can be obtained from the published reports and articles. Two aspects of flywheel design data are addressed: those dealing with time-dependent statistical strength, and those dealing with deformation and strength under time-varying history.

The past, present, and future thrusts of the magnetic mirror fusion program at LLL are reviewed. Neutral beam injection, stabilization, and density-lifetime product results from the 2XIIB experiment are briefly highlighted. The rationale of the Tandem Mirror Experiment and Field Reversed Mirror Experiment now under way are discussed. Plans for the Mirror Fusion Test Facility (MFTF) are described. Approaches to improvement of particle containment in mirror fusion systems are briefly indicated. (RME)

Research is reported on materials for magnetic fusion energy, laser fusion energy, Al-air batteries, geothermal energy, oil shale, nuclear waste management, thermochemical cycles for hydrogen production, chemistry, and basic energy science. (FS)

One fundamental element of scientific inquiry is discoveringrelationships, particularly the interactions between different variablesin observed or simulated phenomena. Building upon our prior work in thefield of Query-Driven Visualization, where visual data analysisprocessing is focused on subsets of large data deemed to be"scientifically interesting," this new work focuses on a novel knowledgediscovery capability suitable for use with petascale class datasets. Itenables visual presentation of the presence or absence of relationships(correlations) between variables in data subsets produced by Query-Drivenmethodologies. This technique holds great potential for enablingknowledge discovery from large and complex datasets currently emergingfrom SciDAC and INCITE projects. It is sufficiently generally to beapplicable to any time of complex, time-varying, multivariate data fromstructured, unstructured or adaptive grids.

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Recent methods for extracting precise measurements ofspatial gene expression patterns from three-dimensional (3D) image dataopens the way for new analysis of the complex gene regulatory networkscontrolling animal development. To support analysis of this novel andhighly complex data we developed PointCloudXplore (PCX), an integratedvisualization framework that supports dedicated multi-modal, physical andinformation visualization views along with algorithms to aid in analyzingthe relationships between gene expression levels. Using PCX, we helpedour science stakeholders to address many questions in 3D gene expressionresearch, e.g., to objectively define spatial pattern boundaries andtemporal profiles of genes and to analyze how mRNA patterns arecontrolled by their regulatory transcription factors.

We report the first detection of radio emission from any anomalous X-ray pulsar (AXP). Data from the Very Large Array (VLA) MAGPIS survey with angular resolution 6'' reveals a point-source of flux density 4.5 {+-} 0.5 mJy at 1.4 GHz at the precise location of the 5.54 s pulsar XTE J1810-197. This is greater than upper limits from all other AXPs and from quiescent states of soft gamma-ray repeaters (SGRs). The detection was made in 2004 January, 1 year after the discovery of XTE J1810-197 during its only known outburst. Additional VLA observations both before and after the outburst yield only upper limits that are comparable to or larger than the single detection, neither supporting nor ruling out a decaying radio afterglow related to the X-ray turn-on. Another hypothesis is that, unlike the other AXPs and SGRs, XTE J1810-197 may power a radio synchrotron nebula by the interaction of its particle wind with a moderately dense environment that was not evacuated by previous activity from this least luminous, in X-rays, of the known magnetars.

This Biennial Environmental Compliance Report (BECR) documents environmental regulatory compliance at the Waste Isolation Pilot Plant (WIPP), a facility designed and authorized for the safe disposal of transuranic (TRU) radioactive waste, for the reporting period of April 1, 2002, to March 31, 2004. As required by the WIPP Land Withdrawal Act (LWA) (Public Law [Pub. L.] 102-579, as amended by Pub. L. 104-201), the BECR documents U.S. Department of Energy (DOE) compliance with applicable environmental protection laws and regulations implemented by agencies of the federal government and the state of New Mexico.

Simulations of mode I interlaminar fracture toughness tests of a carbon-reinforced composite material (BMS 8-212) were conducted with LSDYNA. The fracture toughness tests were performed by U.C. Berkeley. The simulations were performed to investigate the validity and practicality of employing decohesive elements to represent interlaminar bond failures that are prevalent in carbon-fiber composite structure penetration events. The simulations employed a decohesive element formulation that was verified on a simple two element model before being employed to perform the full model simulations. Care was required during the simulations to ensure that the explicit time integration of LSDYNA duplicate the near steady-state testing conditions. In general, this study validated the use of employing decohesive elements to represent the interlaminar bond failures seen in carbon-fiber composite structures, but the practicality of employing the elements to represent the bond failures seen in carbon-fiber composite structures during penetration events was not established.

The Nuclear Smuggling International Technical Working Group (ITWG) is an informal association of nuclear forensic practitioners working in partnership with law enforcement, first responder, and nuclear regulatory professionals that cooperate to deter the illicit trafficking of nuclear materials. The objective of the ITWG is to advance the science of nuclear forensics and to provide a common approach and effective technical solutions to governments who request assistance. the ITWG was chartered in 1996 and since that time 30 nations and organizations have participated in 12 annual meetings and two analytical round-robin trials involving plutonium and highly enriched uranium. A third analytical round-robin as well as several table-top exercises are planned for later in 2007-2008. International interest in the ITWG has grown in over the past five years measured by the number of participants at its annual meetings. This growth has spawned the ITWG Nuclear Forensics Laboratories as a companion technical affiliate focusing exclusively on the scientific aspects of nuclear forensics and nuclear smuggling incident response.

Solar photoelectrochemical water-splitting has long been viewed as one of the “holy grails” of chemistry because of its potential impact as a clean, renewable method of fuel production. Several known photocatalytic semiconductors can be used; however, the fundamental mechanisms of the process remain poorly understood and no known material has the required properties for cost effective hydrogen production. In order to investigate morphological and compositional variations in metal oxides as they relate to opto-electrochemical properties, we have employed a combinatorial methodology using automated, high-throughput, electrochemical synthesis and screening together with conventional solid-state methods. This report discusses a number of novel, high-throughput instruments developed during this project for the expeditious discovery of improved materials for photoelectrochemical hydrogen production. Also described within this report are results from a variety of materials (primarily tungsten oxide, zinc oxide, molybdenum oxide, copper oxide and titanium dioxide) whose properties were modified and improved by either layering, inter-mixing, or doping with one or more transition metals. Furthermore, the morphologies of certain materials were also modified through the use of structure directing agents (SDA) during synthesis to create mesostructures (features 2-50 nm) that increased surface area and improved rates of hydrogen production.

This specification applies to the general requirements of all purchased materials and equipment and provides general instructions for Suppliers. Purchaser as referred to here under is the Research Corp. of University of Hawaii. Rogers Engineering Co., Inc. is the authorized representative of the Research Corp. of University of Hawaii with respect to purchases made under this specification.

One of the fundamental problems in remote visualization --where I/O and data intensive visualization activities take place at acentrally located supercomputer center and resulting imagery is deliveredto a remotely located user -- is reduced interactivity resulting from thecombination of high network latency and relatively low network bandwidth.This research project has produced a novel approach for latency-tolerantdelivery of visualization and rendering results where client-side framerate display performance is independent of source dataset size, imagesize, visualization technique or rendering complexity. As such, it is asuitable solution for remote visualization image delivery for anyvisualization or rendering application that can generate image frames inan ordered fashion. This new capability is suitable for use in addressingmany of ASCR s remote visualization needs, particularly deployment atopen computing facilities to provide remote visualization capabilities toteams of scientific researchers.

One of the main contributors to the aerodynamic drag of a heavy vehicle is tractor-trailer gap drag, which arises when the vehicle operates within a crosswind. Under this operating condition, freestream flow is entrained into the tractor-trailer gap, imparting a momentum exchange to the vehicle and subsequently increasing the aerodynamic drag. While a number of add-on devices, including side extenders, splitter plates, vortex stabilizers, and gap sealers, have been previously tested to alleviate this source of drag, side extenders remain the primary add-on device of choice for reducing tractor-trailer gap drag. However, side extenders are not without maintenance and operational issues. When a heavy vehicle pivots sharply with respect to the trailer, as can occur during loading or unloading operations, the side extenders can become crushed against the trailer. Consequently, fleet operators are forced to incur additional costs to cover the repair or replacement of the damaged side extenders. This issue can be overcome by either shortening the side extenders or by devising an alternative drag reduction concept that can perform just as effectively as side extenders. To explore such a concept, we investigate tractor base bleeding as a means of reducing gap drag. Wind tunnel measurements are made on …

Adaptive Mesh Refinement (AMR) is a highly effectivesimulation method for spanning a large range of spatiotemporal scales,such as astrophysical simulations that must accommodate ranges frominterstellar to sub-planetary. Most mainstream visualization tools stilllack support for AMR as a first class data type and AMR code teams usecustom built applications for AMR visualization. The Department ofEnergy's (DOE's) Science Discovery through Advanced Computing (SciDAC)Visualization and Analytics Center for Enabling Technologies (VACET) isextending and deploying VisIt, an open source visualization tool thataccommodates AMR as a first-class data type, for use asproduction-quality, parallel-capable AMR visual data analysisinfrastructure. This effort will help science teams that use AMR-basedsimulations and who develop their own AMR visual data analysis softwareto realize cost and labor savings.

We construct extremal, spherically symmetric black hole solutions to 4D supergravity with charge assignments that preclude BPS-saturation. In particular, we determine the ground state energy as a function of charges and moduli. We find that the mass of the non-BPS black hole remains that of a marginal bound state of four basic constituents throughout the entire moduli space and that there is always a non-zero gap above the BPS bound.

Several experiments have been conducted by LLNL researchers using isentropic compression experiments (ICE) on energetic materials as samples from Fiscal Year 2001 (FY01) to Fiscal Year 2005 (FY05). Over this span of time, advancements of the experimental techniques and modeling of the results have evolved to produce improved results. This report documents the experiments that have been performed, provides details of the results generated, and modeling and analysis advances to fully understand the results. Publications on the topics by the various principal investigators (PI's) are detailed in the Appendices for quick reference for the work as it progressed.

The purpose of a laser heater is to increase the electron beam uncorrelated energy spread as a way to control and ideally suppress the microbunching instability in the linac drive for x-rays FELs. We review the motivations for equipping FERMI with a laser heater and provide a specification for the basics parameters as well as a description of a practical layout including desired diagnostics provisions for both the electron and laser beams. We also outline some useful operational guidelines for commissioning.

Certain shaped-charge cutting operations require a precision aiming system that is operationally convenient, robust, and constructed to allow the aiming system to be left in place for last-minute alignment verification until it is expended when the charge is fired. This report describes an aiming system made from low cost doubled-Nd:YAG 532 nm laser modules of the type used in green laser pointers. Drawings and detailed procedures for constructing the aiming system are provided, as are the results of some minimal tests performed on a prototype device.

Used a team of experts to analyze and model major systems at a large industrial appliance manufacturer. During the data gathering stage, the team specifically looked for baselining the efficiency of the systems as well as developing short term and longer term efficiency projects. Electrical distribution, Compressed air generation and thermal heat recovery for the production facility and front office heating and cooling optimization were all baselined during the study.

We report on a series of holographic shots using explosives to generate ejecta from lead. These experiments covered a range of geometries including point initiation and plane wave initiation for the H.E., and using a gas-fill in the cavity where the ejecta was produced. The final experiment, Rex-9 was a Fabry-Perot experiment at Site 300 which provided the velocity history of the lead surface for the purpose of normalizing the code being used to calculate the position of the lead surface in these experiments. The focus of this report is on the experimental technique rather than on the size measurements. We want to insure that the advances in mechanical design and experimental technique that were made during these experiments are preserved in future experiments. 8 figs., 2 tabs.