Publications

A very general and robust approach to solving optimization problems involving probabilistic uncertainty is through the use of Probabilistic Ordinal Optimization. At each step in the optimization problem, improvement is based only on a relative ranking of the probabilistic merits of local design alternatives, rather than on crisp quantification of the alternatives. Thus, we simply ask the question: 'Is that alternative better or worse than this one?' to some level of statistical confidence we require, not: 'HOW MUCH better or worse is that alternative to this one?'. In this paper we illustrate an elementary application of probabilistic ordinal concepts in a 2-D optimization problem. Two uncertain variables contribute to uncertainty in the response function. We use a simple Coordinate Pattern Search non-gradient-based optimizer to step toward the statistical optimum in the design space. We also discuss more sophisticated implementations, and some of the advantages and disadvantages versus non-ordinal approaches for optimization under uncertainty.

A recently developed Centroidal Voronoi Tessellation (CVT) unstructured sampling method is investigated here to assess its suitability for use in statistical sampling and function integration. CVT efficiently generates a highly uniform distribution of sample points over arbitrarily shaped M-Dimensional parameter spaces. It has recently been shown on several 2-D test problems to provide superior point distributions for generating locally conforming response surfaces. In this paper, its performance as a statistical sampling and function integration method is compared to that of Latin-Hypercube Sampling (LHS) and Simple Random Sampling (SRS) Monte Carlo methods, and Halton and Hammersley quasi-Monte-Carlo sequence methods. Specifically, sampling efficiencies are compared for function integration and for resolving various statistics of response in a 2-D test problem. It is found that on balance CVT performs best of all these sampling methods on our test problems.

Abstract not provided.

GaAsSbN was grown by organometallic vapor phase epitaxy (OMVPE) as an alternative material to InGaAsN for long wavelength emission on GaAs substrates. OMVPE of GaAsSbN using trimethylgallium, 100% arsine, trimethylantimony, and 1,1-dimethylhydrazine was found to be kinetically limited at growth temperatures ranging from 520 C to 600 C, with an activation energy of 10.4 kcal/mol. The growth rate was linearly dependent on the group III flow and has a complex dependence on the group V constituents. A room temperature photoluminescence wavelength of >1.3 {micro}m was observed for unannealed GaAs{sub 0.69}Sb{sub 0.3}N{sub 0.01}. Low temperature (4 K) photoluminescence of GaAs{sub 0.69}Sb{sub 0.3}N{sub 0.01} shows an increase in FWHM of 2.4-3.4 times the FWHM of GaAs{sub 0.7}Sb{sub 0.3}, a red shift of 55-77 meV, and a decrease in intensity of one to two orders of magnitude. Hall measurements indicate a behavior similar to that of InGaAsN, a 300 K hole mobility of 350 cm{sup 2}/V-s with a 1.0 x 10{sup 17}/cm{sup 3} background hole concentration, and a 77 K mobility of 1220 cm{sup 2}/V-s with a background hole concentration of 4.8 x 10{sup 16}/cm{sup 3}. The hole mass of GaAs{sub 0.7}Sb{sub 0.3}/GaAs heterostructures was estimated at 0.37-0.40m{sub o}, and we estimate an electron mass of 0.2-0.3m{sub o} for the GaAs{sub 0.69}Sb{sub 0.3}N{sub 0.01}/GaAs system. The reduced exciton mass for GaAsSbN was estimated at about twice that found for GaAsSb by a comparison of diamagnetic shift vs. magnetic field.

Trends in radiation production from dynamic-hohlraums driven by single and nested wire arrays were studied. The axial radiation developed from the interior of an imploding dynamic hohlraum target was compared with that generated using a standard nested array on Z. Measurements over a range of single-array masses showed a decrease in radiation power for masses above 3.5 mg.

The principal Hugoniot of liquid deuterium is calculated with density-functional methods. Particular attention is paid to the convergence of thermodynamic quantities with respect to the plane-wave cutoff energy and other simulation constraints. In contrast to earlier density-functional calculations, it is found that the principal Hugoniot results are in very good agreement with gas-gun data at lower pressures and compression ratios. The results at higher pressures are in very good agreement with data from magnetically launched flyer plates and show slightly less compression than earlier density-functional calculations. In addition to the principal Hugoniot, reshock states from a sapphire anvil and third-shock reverberation timings are also calculated. The latter are found to be in very good agreement with recently published results from magnetically launched flyer-plate experiments. © 2003 The American Physical Society.

The requirement to accurately measure subsurface groundwater flow at contaminated sites, as part of a time and cost effective remediation program, has spawned a variety of flow evaluation technologies. Validation of the accuracy and knowledge regarding the limitations of these technologies are critical for data quality and application confidence. Leading the way in the effort to validate and better understand these methodologies, the US Army Environmental Center has funded a multi-year program to compare and evaluate all viable horizontal flow measurement technologies. This multi-year program has included a field comparison phase, an application of selected methods as part of an integrated site characterization program phase, and most recently, a laboratory and numerical simulator phase. As part of this most recent phase, numerical modeling predictions and laboratory measurements were made in a simulated fracture borehole set-up within a controlled flow simulator. The scanning colloidal borescope flowmeter (SCBFM) and advanced hydrophysical logging (NxHpL{trademark}) tool were used to measure velocities and flow rate in a simulated fractured borehole in the flow simulator. Particle tracking and mass flux measurements were observed and recorded under a range of flow conditions in the simulator. Numerical models were developed to aid in the design of the flow simulator and predict the flow conditions inside the borehole. Results demonstrated that the flow simulator allowed for predictable, easily controlled, and stable flow rates both inside and outside the well. The measurement tools agreed well with each other over a wide range of flow conditions. The model results demonstrate that the Scanning Colloidal Borescope did not interfere with the flow in the borehole in any of the tests. The model is capable of predicting flow conditions and agreed well with the measurements and observations in the flow simulator and borehole. Both laboratory and model results showed a lower limit of fracture velocity in which inflow occurs, but horizontal flow does not establish itself in the center of the borehole. In addition, both laboratory and model results showed circulation cells in the borehole above and below the fracture horizon. The length of the interval over which the circulating cells occurred was much larger than the interval of actual horizontal flow. These results suggest that for the simple fracture geometry simulated in this study, horizontal flow can be predictable and measurable, and that this flow is representative of the larger, near- field flow system. Additional numerical refinements and laboratory simulations of more robust, life- like fracture geometries should be considered. The preliminary conclusions of this work suggest the following: (1) horizontal flow in the fractured medium which is representative of the near- field flow conditions can be established in a wellbore; (2) this horizontal flow can be accurately measured and numerically predicted; (3) the establishment of directionally quantifiable horizontal flow is dependent on four parameters: borehole diameter, structure, permeability and the hydraulic gradient of the flowing feature; and, (4) by measuring three of these four parameters, the fourth parameter can be numerically derived through computer simulations.

The influences of temperature and processing conditions (unpoled or poled-depoled) on strength, fracture toughness and the stress-strain behavior of tin-modified lead zirconate titanate (PSZT) were evaluated in four-point bending. PSZT exhibits temperature-dependent non-linear and non-symmetric stress-strain behavior. A consequence of temperature dependent non-linearity is an apparent reduction in the flexural strength of PSZT as temperature increases. At room temperature the average stress in the outer-fiber of bend bars was 84 MPa, whereas, for specimens tested at 120 C the average failure stress was only 64 MPa. The load-carrying capacity, however, does not change with temperature, but the degree of deformation tolerated by PSZT prior to failure increased with temperature.

Broadcasting messages through the earth is a daunting task. Indeed, broadcasting a normal telephone conversion through the earth by wireless means is impossible with todays technology. Most of us don't care, but some do. Industries that drill into the earth need wireless communication to broadcast navigation parameters. This allows them to steer their drill bits. They also need information about the natural formation that they are drilling. Measurements of parameters such as pressure, temperature, and gamma radiation levels can tell them if they have found a valuable resource such as a geothermal reservoir or a stratum bearing natural gas. Wireless communication methods are available to the drilling industry. Information is broadcast via either pressure waves in the drilling fluid or electromagnetic waves in the earth and well tubing. Data transmission can only travel one way at rates around a few baud. Given that normal Internet telephone modems operate near 20,000 baud, these data rates are truly very slow. Moreover, communication is often interrupted or permanently blocked by drilling conditions or natural formation properties. Here we describe a tool that communicates with stress waves traveling through the steel drill pipe and production tubing in the well. It's based on an old idea called Acoustic Telemetry. But what we present here is more than an idea. This tool exists, it's drilled several wells, and it works. Currently, it's the first and only acoustic telemetry tool that can withstand the drilling environment. It broadcasts one way over a limited range at much faster rates than existing methods, but we also know how build a system that can communicate both up and down wells of indefinite length.

A conceptual design for a plutonium air transport package capable of surviving a 'worst case' airplane crash has been developed by Sandia National Laboratories (SNL) for the Japan Nuclear Cycle Development Institute (JNC). A full-scale prototype, designated as the Perforated Metal Air Transport Package (PMATP) was thermally tested in the SNL Radiant Heat Test Facility. This testing, conducted on an undamaged package, simulated a regulation one-hour aviation fuel pool fire test. Finite element thermal predictions compared well with the test results. The package performed as designed, with peak containment package temperatures less than 80 C after exposure to a one-hour test in a 1000 C environment.

Sandia National Laboratories (SNL) has designed a crash-resistant container, the Perforated Metal Air Transportable Package (PMATP), capable of surviving a worst-case plane crash, including both impact and subsequent fire, for the air transport of plutonium. This report presents thermal analyses of the full-scale PMATP in its undamaged (pre-test) condition and in bounding post-accident states. The goal of these thermal simulations was to evaluate the performance of the package in a worst-case post-crash fire. The full-scale package is approximately 1.6 m long by 0.8 m diameter. The thermal analyses were performed with the FLEX finite element code. This analysis clearly predicts that the PMATP provides acceptable thermal response characteristics, both for the post-accident fire of a one-hour duration and the after-fire heat-soak condition. All predicted temperatures for the primary containment vessel are well within design limits for safety.

This report presents a perspective on the role of code comparison activities in verification and validation. We formally define the act of code comparison as the Code Comparison Principle (CCP) and investigate its application in both verification and validation. One of our primary conclusions is that the use of code comparisons for validation is improper and dangerous. We also conclude that while code comparisons may be argued to provide a beneficial component in code verification activities, there are higher quality code verification tasks that should take precedence. Finally, we provide a process for application of the CCP that we believe is minimal for achieving benefit in verification processes.

This report extends an earlier characterization of long-duration and short-duration energy storage technologies to include life-cycle cost analysis. Energy storage technologies were examined for three application categories--bulk energy storage, distributed generation, and power quality--with significant variations in discharge time and storage capacity. More than 20 different technologies were considered and figures of merit were investigated including capital cost, operation and maintenance, efficiency, parasitic losses, and replacement costs. Results are presented in terms of levelized annual cost, $/kW-yr. The cost of delivered energy, cents/kWh, is also presented for some cases. The major study variable was the duration of storage available for discharge.

A mine dog evaluation project initiated by the Geneva International Center for Humanitarian Demining is evaluating the capability and reliability of mine detection dogs. The performance of field-operational mine detection dogs will be measured in test minefields in Afghanistan and Bosnia containing actual, but unfused landmines. Repeated performance testing over two years through various seasonal weather conditions will provide data simulating near real world conditions. Soil samples will be obtained adjacent to the buried targets repeatedly over the course of the test. Chemical analysis results from these soil samples will be used to evaluate correlations between mine dog detection performance and seasonal weather conditions. This report documents the analytical chemical methods and results from the fourth batch of soils received. This batch contained samples from Kharga, Afghanistan collected in April 2003 and Sarajevo, Bosnia collected in May 2003.

This SAND report provides the technical progress for the first quarter (through February 2003) of the Sandia-led project, 'Carbon Sequestration in Synechococcus Sp.: From Molecular Machines to Hierarchical Modeling,' funded by the DOE Office of Science Genomes to Life Program. Understanding, predicting, and perhaps manipulating carbon fixation in the oceans has long been a major focus of biological oceanography and has more recently been of interest to a broader audience of scientists and policy makers. It is clear that the oceanic sinks and sources of CO2 are important terms in the global environmental response to anthropogenic atmospheric inputs of CO2 and that oceanic microorganisms play a key role in this response. However, the relationship between this global phenomenon and the biochemical mechanisms of carbon fixation in these microorganisms is poorly understood. In this project, we will investigate the carbon sequestration behavior of Synechococcus Sp., an abundant marine cyanobacteria known to be important to environmental responses to carbon dioxide levels, through experimental and computational methods. This project is a combined experimental and computational effort with emphasis on developing and applying new computational tools and methods. Our experimental effort will provide the biology and data to drive the computational efforts and include significant investment in developing new experimental methods for uncovering protein partners, characterizing protein complexes, identifying new binding domains. We will also develop and apply new data measurement and statistical methods for analyzing microarray experiments. Computational tools will be essential to our efforts to discover and characterize the function of the molecular machines of Synechococcus. To this end, molecular simulation methods will be coupled with knowledge discovery from diverse biological data sets for high-throughput discovery and characterization of protein-protein complexes. In addition, we will develop a set of novel capabilities for inference of regulatory pathways in microbial genomes across multiple sources of information through the integration of computational and experimental technologies. These capabilities will be applied to Synechococcus regulatory pathways to characterize their interaction map and identify component proteins in these pathways. We will also investigate methods for combining experimental and computational results with visualization and natural language tools to accelerate discovery of regulatory pathways. The ultimate goal of this effort is develop and apply new experimental and computational methods needed to generate a new level of understanding of how the Synechococcus genome affects carbon fixation at the global scale. Anticipated experimental and computational methods will provide ever-increasing insight about the individual elements and steps in the carbon fixation process, however relating an organism's genome to its cellular response in the presence of varying environments will require systems biology approaches. Thus a primary goal for this effort is to integrate the genomic data generated from experiments and lower level simulations with data from the existing body of literature into a whole cell model. We plan to accomplish this by developing and applying a set of tools for capturing the carbon fixation behavior of complex of Synechococcus at different levels of resolution. Finally, the explosion of data being produced by high-throughput experiments requires data analysis and models which are more computationally complex, more heterogeneous, and require coupling to ever increasing amounts of experimentally obtained data in varying formats. These challenges are unprecedented in high performance scientific computing and necessitate the development of a companion computational infrastructure to support this effort. More information about this project, including a copy of the original proposal, can be found at www.genomes-to-life.org

This report is the latest in a continuing series that highlights the recent technical accomplishments associated with the work being performed within the Materials and Process Sciences Center. Our research and development activities primarily address the materials-engineering needs of Sandia's Nuclear-Weapons (NW) program. In addition, we have significant efforts that support programs managed by the other laboratory business units. Our wide range of activities occurs within six thematic areas: Materials Aging and Reliability, Scientifically Engineered Materials, Materials Processing, Materials Characterization, Materials for Microsystems and Materials Modeling and Computational Simulation. We believe these highlights collectively demonstrate the importance that a strong materials-science base has on the ultimate success of the NW program and the overall DOE technology portfolio.

We seek to understand which supercomputer architecture will be best for supercomputers at the Petaflops scale and beyond. The process we use is to predict the cost and performance of several leading architectures at various years in the future. The basis for predicting the future is an expanded version of Moore's Law called the International Technology Roadmap for Semiconductors (ITRS). We abstract leading supercomputer architectures into chips connected by wires, where the chips and wires have electrical parameters predicted by the ITRS. We then compute the cost of a supercomputer system and the run time on a key problem of interest to the DOE (radiation transport). These calculations are parameterized by the time into the future and the technology expected to be available at that point. We find the new advanced architectures have substantial performance advantages but conventional designs are likely to be less expensive (due to economies of scale). We do not find a universal ''winner'', but instead the right architectural choice is likely to involve non-technical factors such as the availability of capital and how long people are willing to wait for results.

Abstract not provided.

Yucca Mountain has been designated as the nation's high-level radioactive waste repository, and the U.S. Department of Energy has been approved to apply to the U.S. Nuclear Regulatory Commission for a license to construct a repository. The temperature and humidity inside the emplacement drift will affect the degradation rate of the waste packages and waste forms as well as the quantity of water available to transport dissolved radionuclides out of the waste canister. Thermal radiation and turbulent natural convection are the main modes of heat transfer inside the drift. This paper presents the result of three-dimensional computational fluid dynamics simulations of a segment of emplacement drift. The model contained the three main types of waste packages and was run at the time that the peak waste package temperatures are expected. Results show that thermal radiation is the dominant mode of heat transfer inside the drift. Natural convection affects the variation in surface temperature on the hot waste packages and can account for a large fraction of the heat transfer for the colder waste packages. The paper also presents the sensitivity of model results to uncertainties in several input parameters. The sensitivity study shows that the uncertainty in peak waste package temperatures due to in-drift parameters is <3 C.

A laser safety and hazard analysis was performed for the temperature stabilized Big Sky Laser Technology (BSLT) laser central to the ARES system based on the 2000 version of the American National Standards Institute's (ANSI) Standard Z136.1, for Safe Use of Lasers and the 2000 version of the ANSI Standard Z136.6, for Safe Use of Lasers Outdoors. As a result of temperature stabilization of the BSLT laser the operating parameters of the laser had changed requiring a hazard analysis based on the new operating conditions. The ARES laser system is a Van/Truck based mobile platform, which is used to perform laser interaction experiments and tests at various national test sites.

Cantilever epitaxy (CE) has been developed to produce GaN on sapphire with low dislocation densities as needed for improved devices. The basic mechanism of seeding growth on sapphire mesas and lateral growth of cantilevers until they coalesce has been modified with an initial growth step at 950 C. This step produces a gable with (11{bar 2}2) facets over the mesas, which turns threading dislocations from vertical to horizontal in order to reduce the local density above mesas. This technique has produced material with densities as low as 2-3x10{sup 7}/cm{sup 2} averaged across extended areas of GaN on sapphire, as determined with AFM, TEM and cathodoluminescence (CL). This density is about two orders of magnitude below that of conventional planar growths; these improvements suggest that locating wide-area devices across both cantilever and mesa regions is possible. However, the first implementation of this technique also produced a new defect: cracks at cantilever coalescences with associated arrays of lateral dislocations. These defects have been labeled 'dark-block defects' because they are non-radiative and appear as dark rectangles in CL images. Material has been grown that does not have dark-block defects. Examination of the evolution of the cantilever films for many growths, both partial and complete, indicates that producing a film without these defects requires careful control of growth conditions and crystal morphology at multiple steps. Their elimination enhances optical emission and uniformity over large (mm) size areas.

This report provides a survey of remediation and treatment technologies for contaminants of concern at environmental restoration (ER) sites at Sandia National Laboratories, New Mexico. The sites that were evaluated include the Tijeras Arroyo Groundwater, Technical Area V, and Canyons sites. The primary contaminants of concern at these sites include trichloroethylene (TCE), tetrachloroethylene (PCE), and nitrate in groundwater. Due to the low contaminant concentrations (close to regulatory limits) and significant depths to groundwater ({approx}500 feet) at these sites, few in-situ remediation technologies are applicable. The most applicable treatment technologies include monitored natural attenuation and enhanced bioremediation/denitrification to reduce the concentrations of TCE, PCE, and nitrate in the groundwater. Stripping technologies to remove chlorinated solvents and other volatile organic compounds from the vadose zone can also be implemented, if needed.

Tensions on the Korean Peninsula remain high despite a long-term strategy by South Korea to increase inter-Korean exchanges in economics, culture, sports, and other topics. This is because the process of reconciliation has rarely extended to military and security topics and those initiatives that were negotiated have been ineffective. Bilateral interactions must include actions to reduce threats and improve confidence associated with conventional military forces (land, sea, and air) as well as nuclear, chemical, and biological activities that are applicable to developing and producing weapons of mass destruction (WMD). The purpose of this project is to develop concepts for inter-Korean confidence building measures (CBMs) for military and WMD topics that South Korea could propose to the North when conditions are right. This report describes the historical and policy context for developing security-related CBMs and presents an array of bilateral options for conventional military and WMD topics within a consistent framework. The conceptual CBMs address two scenarios: (1) improved relations where construction of a peace regime becomes a full agenda item in inter-Korean dialogue, and (2) continued tense inter-Korean relations. Some measures could be proposed in the short term under current conditions, others might be implemented in a series of steps, while some require a higher level of cooperation than currently exists. To support decision making by political leaders, this research focuses on strategies and policy options and does not include technical details.

A particle image velocimetry instrument has been constructed for a transonic wind tunnel and applied to study the interaction created by a supersonic axisymmetric jet exhausting from a flat plate into a subsonic compressible crossflow. Data have been acquired in two configurations; one is a two-dimensional measurement on the streamwise plane along the wind tunnel centerline, and the other is a stereoscopic measurement in the crossplane of the interaction. The presence of the induced counter-rotating vortex pair is clearly visible in both data sets. The streamwise-plane data determined the strength and location of the vortices using the vertical velocity component while the crossplane data directly provided a measurement of the vortical motion. A comparison of the vertical velocity component measured using each configuration showed reasonable agreement.

This document describes a general protocol (involving both experimental and data analytic aspects) that is designed to be a roadmap for rapidly obtaining a useful assessment of the average lifetime (at some specified use conditions) that might be expected from cells of a particular design. The proposed experimental protocol involves a series of accelerated degradation experiments. Through the acquisition of degradation data over time specified by the experimental protocol, an unambiguous assessment of the effects of accelerating factors (e.g., temperature and state of charge) on various measures of the health of a cell (e.g., power fade and capacity fade) will result. In order to assess cell lifetime, it is necessary to develop a model that accurately predicts degradation over a range of the experimental factors. In general, it is difficult to specify an appropriate model form without some preliminary analysis of the data. Nevertheless, assuming that the aging phenomenon relates to a chemical reaction with simple first-order rate kinetics, a data analysis protocol is also provided to construct a useful model that relates performance degradation to the levels of the accelerating factors. This model can then be used to make an accurate assessment of the average cell lifetime. The proposed experimental and data analysis protocols are illustrated with a case study involving the effects of accelerated aging on the power output from Gen-2 cells. For this case study, inadequacies of the simple first-order kinetics model were observed. However, a more complex model allowing for the effects of two concurrent mechanisms provided an accurate representation of the experimental data.