As the US seeks to develop an energy strategy that reduces the reliance on foreign oil, there is a renewed interest in research and development of the Fischer Tropsch synthesis of converting syngas into long chain hydrocarbon products. This report investigates some of the basic elementary steps for Fischer-Tropsch synthesis over ideal Co and Ru metal surfaces by using ab initio density functional theoretical calculations. This includes activation of CO of CO, the hydrogenation of CH{sub x} intermediates, and the adsorption and dissociation of water. The activation of CO is studied in detail showing a strong dependence on the surface coverage, defect sites and Co-Ru alloy formation. The barriers for CO activation over the ideal (0001) surfaces are quite high making CO activation at the terrace sites unlikely under operating conditions. The calculations for the overall reaction energies at the step edges indicate that these sites are much more reactive. The hydrogenation of the CHx intermediates occurs in a sequential fashion. CH1 was found to be the most stable intermediate over various surfaces. The barriers to form both CH* as well as CH{sub 4} are both found to be highly activated and potentially difficult steps. Water which is a reaction …

The pressure broadening of alkali-metal lines is a fundamental problem with numerous applications. For example, the sodium resonance lines broadened by xenon are important in the production of broad spectra emitted in the HPS (High-Pressure Sodium) lamp and they potentially can be used for gas condition diagnostics. Broadened absorption lines of alkali-metal atoms are prominent in the optical spectra of brown dwarfs and understanding the broadening mechanism will help elucidate the chemical composition and atmospheric properties of those stars. The far-line wing spectra of sodium resonance lines broadened by rare gases are found to exhibit molecular characteristics such as satellites and hence the total absorption coefficients for vapors of Na atoms and perturbing rare gas atoms can be modeled as Na-RG (rare gas) molecular absorption spectra. In this work, using carefully chosen interatomic potentials for Na-RG molecules we carry out quantum-mechanical calculations for reduced absorption coefficients for vapors composed of Na-He, Na-Ar, and Na-Xe. Calculated spectra are compared to available experimental results and the agreement is good in the measured satellite positions and shapes.

The Eva South Morrow Sand Unit is located in western Texas County, Oklahoma. The field produces from an upper Morrow sandstone, termed the Eva sandstone, deposited in a transgressive valley-fill sequence. The field is defined as a combination structural stratigraphic trap; the reservoir lies in a convex up -dip bend in the valley and is truncated on the west side by the Teepee Creek fault. Although the field has been a successful waterflood since 1993, reservoir heterogeneity and compartmentalization has impeded overall sweep efficiency. A 4.25 square mile high-resolution, three component three-dimensional (3C3D) seismic survey was acquired in order to improve reservoir characterization and pinpoint the optimal location of a new horizontal producing well, the ESU 13-H.

We develop the basic elements of the algebra of Taylor series. This knowledge allows us to derive a series expression for an exact root of a general polynomial of arbitrary degree.

This document was prepared at the request of the U.S. Department of Energy's (DOE's) Federal Energy Management Program (FEMP) under its Technical Guidance and Assistance and Project Financing Programs. The purpose was to provide an estimate of the national potential for combined heat and power (also known as CHP; cogeneration; or cooling, heating, and power) applications at federal facilities and the associated costs and benefits including energy and emission savings. The report provides a broad overview for the U.S. Department of Energy (DOE) and other agencies on when and where CHP systems are most likely to serve the government's best interest. FEMP's mission is to reduce the cost to and environmental impact of the federal government by advancing energy efficiency and water conservation, promoting the use of renewable energy, and improving utility management decisions at federal sites. FEMP programs are driven by its customers: federal agency sites. FEMP monitors energy efficiency and renewable energy technology developments and mounts ''technology-specific'' programs to make technologies that are in strong demand by agencies more accessible. FEMP's role is often one of helping the federal government ''lead by example'' through the use of advanced energy efficiency/renewable energy (EERE) technologies in its own buildings and …

The raster scan technique is used for large optics damage tests and laser conditioning. We show that the ''effective area'' concept enables the possibility to compare various scanning schemes and to use raster scan experiments for NIF optics damage prediction. It is shown that the hexagonal lattice of laser beam imprints yields optimal use of each shot for most of the typically used parameters. The effects of beam fluence fluctuations and pointing inaccuracies on experiments are evaluated. To analyze raster scan conditioning experiments, we introduce the concept of ''effective dose'', i.e. total dose averaged over a unit cell of the scan lattice. This allows various scanning schemes to be compared quantitatively.

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The interrogation of molecular vibrations in crystalline and amorphous solids by Raman and infrared spectroscopy methods can provide a wealth of revealing information concerning the composition, morphology, and spatial distribution of the extant phases. When these measurements are made in situ, such as during processes taking place in extreme environments (e.g., elevated temperature and pressure, oxidizing or reducing), where phases are evolving and/or dissipating, it is also possible to derive kinetic and mechanistic parameters. This paper summarizes the possibilities and limitations involved in using various types of Raman and infrared measurement methods to study metal dusting corrosion. Applications of conventional, microprobe, and imaging molecular spectroscopy approaches are discussed, with examples taken directly from metal dusting investigations. Some perspective is offered concerning the origin of observable condensed matter phonons emanating from the surface films and the carbon particles that accompany carbon dusting on various types of metals and alloys. Concepts for the systematic investigation of carbon dusting chemistry using molecular spectroscopy methods are presented.

The objective of this project is to design, fabricate and field demonstrate a biological agent detection and identification capability, the Autonomous Pathogen Detector System (APDS). Integrating a flow cytometer and real-time polymerase chain reaction (PCR) detector with sample collection, sample preparation and fluidics will provide a compact, autonomously operating instrument capable of simultaneously detecting multiple pathogens and/or toxins. The APDS will operate in fixed locations, continuously monitoring air samples and automatically reporting the presence of specific biological agents. The APDS will utilize both multiplex immunoassays and nucleic acid assays to provide ''quasi-orthogonal'' multiple agent detection approaches to minimize false positives and increase the reliability of identification. Technical advances across several fronts must occur, however, to realize the full extent of the APDS. The end goal of a commercially available system for civilian biological weapon defense will be accomplished through three progressive generations of APDS instruments. The APDS is targeted for civilian applications in which the public is at high risk of exposure to covert releases of bioagent, such as major subway systems and other transportation terminals, large office complexes and convention centers. APDS is also designed to be part of a monitoring network of sensors integrated with command and control …

The need for proper consideration of energy-related performance aspects during building design has been identified since the energy crises of the 1970s. However, energy performance is still considered in a very small fraction of building projects, mainly because proper consideration is very expensive. It requires the use of computational software tools, which are not easy to learn and are time-consuming to use. Several attempts have been made to facilitate the use of energy simulation tools, but none has brought a significant increase in the consideration of energy performance. Energy related performance criteria are still considered only in a small fraction of buildings and, in most cases, after most of the building design is complete. This paper is focused on the main barriers in properly considering energy-related performance aspects in building decisions, which range from sociopolitical, to technical. The paper includes consideration of issues related to the general interest of the building industry in energy performance and environmental impact, current practice trends, modeling capabilities and performance of tools, compatibility of computational models and availability of data. Finally, a strategy for government-industry collaboration towards removing the barriers is presented, along with the main issues that need to be resolved towards potential implementation.

Over the years fixed-target experiments have performed numerous studies of particle production in strong interactions. The experiments have been performed with different types of beam particles of varying energies, and many different target materials. Since the physics of particle production is still not understood, ongoing research of phenomena that we observe as beauty, charm and strange-particle production is crucial if we are to gain an understanding of these fundamental processes. It is in this context that recent results from fixed-target experiments on beauty, charm, and hyperon production will be reviewed.

A broadband three-component seismic station was deployed on the Arabian Shield near the town of Halban in central Saudi Arabia. This site is near the proposed site of a primary seismic array (PS38) of the International Monitoring System (IMS) of the Comprehensive Nuclear Test-Ban Treaty (CTBT). The purpose of this deployment was to collect calibration data for the primary array to be deployed in the future.

Currently, containment system failures are detected by monitoring wells downstream of the waste site. Clearly this approach is inefficient, as the contaminants will have migrated from the disposal area before they are detected. Methods that indicate early cover failure (prior to contaminant release) or predict impending cover failure are needed. The Brookhaven National Laboratory (BNL) Perfluorocarbon Tracer (PFT) technology can measure performance changes and integrity losses as the cover ages. This allows early detection of cover failure or pending failure so that repair or replacement can be made before contaminants leave the disposal cell. The PFT technology has been successfully applied to four subsurface barrier problems, one leak detection problem from underground ducts, and one surface cover problem. Testing has demonstrated that the PFTs are capable of accurately detecting and locating leaks down to fractions of an inch. The PFT technology has several advantages over competing approaches. The ability to simultaneously use multiple PFTs separates it from other gas tracer technologies. Using multiple tracers provides independent confirmation of flaw location, helps to clearly define transport pathways, and can be used for confirmatory testing (e.g., repeat the test using a new tracer). The PFT tests provide a direct measure of flaws …

This article reviews some recent materials analysis results using high-energy positron beams at Lawrence Livermore National Laboratory. We are combining positron lifetime and orbital electron momentum spectroscopic methods to provide electron number densities and electron momentum distributions around positron annihilation sites. Topics covered include: correlation of positron annihilation characteristics with structural and mechanical properties of bulk metallic glasses, compositional studies of embrittling features in nuclear reactor pressure vessel steel, pore characterization in Zeolites, and positron annihilation characteristics in alkali halides.

Fuel cell development has seen remarkable progress in the past decade because of an increasing need to improve energy efficiency as well as to address concerns about the environmental consequences of using fossil fuel for producing electricity and for propulsion of vehicles [1]. The lack of an infrastructure for producing and distributing H{sub 2} has led to a research effort to develop on-board fuel processing technology for reforming hydrocarbon fuels to generate H{sub 2} [2]. The primary focus is on reforming gasoline, because a production and distribution infrastructure for gasoline already exists to supply internal combustion engines [3]. Existing reforming technology for the production of H{sub 2} from hydrocarbon feedstocks used in large-scale manufacturing processes, such as ammonia synthesis, is cost prohibitive when scaled down to the size of the fuel processor required for transportation applications (50-80 kWe) nor is it designed to meet the varying power demands and frequent shutoffs and restarts that will be experienced during normal drive cycles. To meet the performance targets required of a fuel processor for transportation applications will require new reforming reactor technology developed to meet the volume, weight, cost, and operational characteristics for transportation applications and the development of new reforming catalysts …

We describe Chromium, a system for manipulating streams of graphics API commands on clusters of workstations. Chromium's stream filters can be arranged to create sort-first and sort-last parallel graphics architectures that, in many cases, support the same applications while using only commodity graphics accelerators. In addition, these stream filters can be extended programmatically, allowing the user to customize the stream transformations performed by nodes in a cluster. Because our stream processing mechanism is completely general, any cluster-parallel rendering algorithm can be either implemented on top of or embedded in Chromium. In this paper, we give examples of real-world applications that use Chromium to achieve good scalability on clusters of workstations, and describe other potential uses of this stream processing technology. By completely abstracting the underlying graphics architecture, network topology, and API command processing semantics, we allow a variety of applications to run in different environments.

The calculations presented compare the different performances of the three Monte Carlo codes PENELOPE-1999, MCNP-4C and PITS, for the evaluation of Dose profiles from a 25 keV electron micro-beam traversing individual cells. The overall model of a cell is a water cylinder equivalent for the three codes but with a different internal scoring geometry: hollow cylinders for PENELOPE and MCNP, whereas spheres are used for the PITS code. A cylindrical cell geometry with scoring volumes with the shape of hollow cylinders was initially selected for PENELOPE and MCNP because of its superior simulation of the actual shape and dimensions of a cell and for its improved computer-time efficiency if compared to spherical internal volumes. Some of the transfer points and energy transfer that constitute a radiation track may actually fall in the space between spheres, that would be outside the spherical scoring volume. This internal geometry, along with the PENELOPE algorithm, drastically reduced the computer time when using this code if comparing with event-by-event Monte Carlo codes like PITS. This preliminary work has been important to address dosimetric estimates at low electron energies. It demonstrates that codes like PENELOPE can be used for Dose evaluation, even with such small geometries …

Over the last three decades, microscopists and microanalysts have successfully developed, documented and exploited a large number of experimental techniques for the characterization of the morphology, crystallography, elemental, chemical and electronic structure of their samples. While the application of any of these now ''routine'' tools of microcharacterization remains the foundation of the work reported in the microscopy or microanalysis literature, it can be safely asserted that the technologically important problems of the next decade will demand an ever increasing sophistication in how we attack and solve the ensuing generation of problems using the resources we have at hand. It is also reasonably safe to say that while improving something as basic as the resolution of an instrument will generally facilitate studying a new class of materials, it will not fundamentally change how we work, it will only change what one studies. To truly create a new paradigm of how we, as experimentalists, enlist resources to solve vexing problems; we have to step back and consider what are all the limiting factors to employing our resources to their greatest utility, then we must come up with new ways of combining these resources to change the how we might tackle new problems.

The progression of this project from a general demilitarization activity to the development of a new production of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) is described. There are four major synthetic routes to TATB. Only one of these routes has been used in the industrial production of TATB. There is a need to replace this route, which employs relatively harsh reaction conditions (elevated temperatures, strong acid) and a halocarbon starting material, with a less expensive and more environmentally friendly process. The Livermore process, which uses chemistry based on the vicarious nucleophilic substitution (VNS) of hydrogen and employment of relatively inexpensive feedstocks, is described and compared with other routes to TATB. Process development studies and the issue of TATB purification are also discussed.

It is widely accepted that an intense neutron source can be produced in a suitable target by spallation neutrons generated by a high-current high-energy proton beam. Typical beam energy for such an accelerator is 400 to 2000 MeV. A conventional critical reactor can readily be replaced by a ''sub-critical reactor'' driven by this source. A 5 MW proton beam at 600 MeV can drive a sub-critical reactor to 100 MWt. The accelerator and the associated plant support equipment at these design specifications are complex systems, but they are well within recent technology. The purpose of this study was to examine core design and shielding design issues for a 100 MWt sodium-cooled fast-spectrum Sub-Critical Multiplier (SCM-100) based on LMFBR technology, but driven by an intense neutron source created by spallation reactions. SCM-100 is a component of the Accelerator Driven Test Facility. In this report we provide an overview of the SCM-100 concept. Two designs were investigated: (1) a vertical entry for the beam on the axial centerline; and (2) an inclined entry design where the core is ''C'' shaped and the beam enters the side of the target at an angle of 32 degrees. A brief overview of relevant shielding design …

The Conversion Project (CP) of the Molten Salt Reactor Experiment at Oak Ridge National Laboratory (ORNL) involves converting slightly less than 40 kg of {sup 233}U to a stable form for safe storage. The operation is performed within a few vessels interconnected by valves and 1/2-in. metal tubing. During this conversion, a particularly toxic and corrosive by-product is formed, namely aqueous hydrofluoric acid (HF). The production of HF is a result of the hydrolysis of UF{sub 6} and subsequent steam treatments of UO{sub 2}F{sub 2}. For each mole of UF{sub 6} converted, 6 mol of HF are produced. The HF that forms during conversion combines with water to produce approximately 1.5 L of 33 wt % HF. As this mixture is transferred within the process system, the tubing and valves are exposed to high concentrations of HF in liquid and vapor form. Of particular concern in the system are the almost 30 valves that have the potential for exposure to HF. For these valves, a vendor-supplied UG valve was installed. UG valves consist of an Alloy 400 (Monel) body and stem tip and Alloy 600 (Inconel) bellows. These valves have been used under experimental conditions that simulate the CP. It …

Magnet technology for fusion in the last decade has been focusing mostly on the development of magnets for tokamaks--the most advanced fusion concept at the moment. The largest and the most complex tokamak under development is ITER. To demonstrate adequate design approaches to large magnets for ITER and to develop industrial capabilities, two large model coils and three insert coils, all using full-scale conductor, were built and tested by the international collaboration during 1994-2002. The status of the magnet technology and directions of future developments are discussed in this paper.

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We report deflagration rate measurements on PBXN-109 (RDWAVHTPB) and Composition B (RXDTTNThrvax) at pressures from 1,500-100,000 psi (10-700 MPa). This was done with the LLNL High Pressure Strand Burner, in which embedded wires are used to record the time-of-arrival of the burn front in the cylindrical sample as a function of pressure. The propellant samples are 6.4 mm in diameter and 6.4 mm long, with burn wires inserted between samples. Burning on the cylindrical surface is inhibited with an epoxy or polyurethane layer. With this direct measurement we do not have to account for product gas equation of state or heat losses in the system, and the burn wires allow detection of irregular burning. We report deflagration results for PBXN-109 as received, and also after it has been damaged by heating. The burn behavior of pristine PBXN-109 is very regular, and exhibits a reduction in pressure exponent from 1.32 to 0.85 at pressures above 20,000 psi (135 MPa). When PBXN-109 is thermally damaged by heating to 170-180 C, the deflagration rate is increased by more than a factor of 10. This appears to be a physical effect, as the faster burning may be explained by an increase in surface area. …