Publications

The quantitative analysis of ammonia binding sites in the Davison (Type 3A) zeolite desiccant using solid-state {sup 15}N MAS NMR spectroscopy is reported. By utilizing 15N enriched ammonia ({sup 15}NH{sub 3}) gas, the different adsorption/binding sites within the zeolite were investigated as a function of NH{sub 3} loading. Using {sup 15}N MAS NMR multiple sites were resolved that have distinct cross-polarization dynamics and chemical shift behavior. These differences in the {sup 15}N NMR were used to characterize the adsorption environments in both the pure 3A zeolite and the silicone-molded forms of the desiccant.

This SAND report provides the technical progress through October 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

Military test and training ranges operate with live fire engagements to provide realism important to the maintenance of key tactical skills. Ordnance detonations during these operations typically produce minute residues of parent explosive chemical compounds. Occasional low order detonations also disperse solid phase energetic material onto the surface soil. These detonation remnants are implicated in chemical contamination impacts to groundwater on a limited set of ranges where environmental characterization projects have occurred. Key questions arise regarding how these residues and the environmental conditions (e.g., weather and geostratigraphy) contribute to groundwater pollution impacts. This report documents interim results of experimental work evaluating mass transfer processes from solid phase energetics to soil pore water. The experimental work is used as a basis to formulate a mass transfer numerical model, which has been incorporated into the porous media simulation code T2TNT. This report documents the results of the Phase III experimental effort, which evaluated the impacts of surface deposits versus buried deposits, energetic material particle size, and low order detonation debris. Next year, the energetic material mass transfer model will be refined and a 2-d screening model will be developed for initial site-specific applications. A technology development roadmap was created to show how specific R&D efforts are linked to technology and products for key customers.

A Micro Electro Mechanical System (MEMS) typically consists of micron-scale parts that move through a gas at atmospheric or reduced pressure. In this situation, the gas-molecule mean free path is comparable to the geometric features of the microsystem, so the gas flow is noncontinuum. When mean-free-path effects cannot be neglected, the Boltzmann equation must be used to describe the gas flow. Solution of the Boltzmann equation is difficult even for the simplest case because of its sevenfold dimensionality (one temporal dimension, three spatial dimensions, and three velocity dimensions) and because of the integral nature of the collision term. The Direct Simulation Monte Carlo (DSMC) method is the method of choice to simulate high-speed noncontinuum flows. However, since DSMC uses computational molecules to represent the gas, the inherent statistical noise must be minimized by sampling large numbers of molecules. Since typical microsystem velocities are low (< 1 m/s) compared to molecular velocities ({approx}400 m/s), the number of molecular samples required to achieve 1% precision can exceed 1010 per cell. The Discrete Velocity Gas (DVG) method, an approach motivated by radiation transport, provides another way to simulate noncontinuum gas flows. Unlike DSMC, the DVG method restricts molecular velocities to have only certain discrete values. The transport of the number density of a velocity state is governed by a discrete Boltzmann equation that has one temporal dimension and three spatial dimensions and a polynomial collision term. Specification and implementation of DVG models are discussed, and DVG models are applied to Couette flow and to Fourier flow. While the DVG results for these benchmark problems are qualitatively correct, the errors in the shear stress and the heat flux can be order-unity even for DVG models with 88 velocity states. It is concluded that the DVG method, as described herein, is not sufficiently accurate to simulate the low-speed gas flows that occur in microsystems.

CommAspen is a new agent-based model for simulating the interdependent effects of market decisions and disruptions in the telecommunications infrastructure on other critical infrastructures in the U.S. economy such as banking and finance, and electric power. CommAspen extends and modifies the capabilities of Aspen-EE, an agent-based model previously developed by Sandia National Laboratories to analyze the interdependencies between the electric power system and other critical infrastructures. CommAspen has been tested on a series of scenarios in which the communications network has been disrupted, due to congestion and outages. Analysis of the scenario results indicates that communications networks simulated by the model behave as their counterparts do in the real world. Results also show that the model could be used to analyze the economic impact of communications congestion and outages.

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 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.

The catalytic combustion of natural gas has been the topic of much research over the past decade. Interest in this technology results from a desire to decrease or eliminate the emissions of harmful nitrogen oxides (NOX) from gas turbine power plants. A low-pressure drop catalyst support, such as a ceramic monolith, is ideal for this high-temperature, high-flow application. A drawback to the traditional honeycomb monoliths under these operating conditions is poor mass transfer to the catalyst surface in the straight-through channels. 'Robocasting' is a unique process developed at Sandia National Laboratories that can be used to manufacture ceramic monoliths with alternative 3-dimensional geometries, providing tortuous pathways to increase mass transfer while maintaining low pressure drops. This report details the mass transfer effects for novel 3-dimensional robocast monoliths, traditional honeycomb-type monoliths, and ceramic foams. The mass transfer limit is experimentally determined using the probe reaction of CO oxidation over a Pt / {gamma}-Al{sub 2}O{sub 3} catalyst, and the pressure drop is measured for each monolith sample. Conversion versus temperature data is analyzed quantitatively using well-known dimensionless mass transfer parameters. The results show that, relative to the honeycomb monolith support, considerable improvement in mass transfer efficiency is observed for robocast samples synthesized using an FCC-like geometry of alternating rods. Also, there is clearly a trade-off between enhanced mass transfer and increased pressure drop, which can be optimized depending on the particular demands of a given application.

This document introduces the use of Trilinos, version 3.1. Trilinos has been written to support, in a rigorous manner, the solver needs of the engineering and scientific applications at Sandia National Laboratories. Aim of this manuscript is to present the basic features of some of the Trilinos packages. The presented material includes the definition of distributed matrices and vectors with Epetra, the iterative solution of linear system with AztecOO, incomplete factorizations with IFPACK, multilevel methods with ML, direct solution of linear system with Amesos, and iterative solution of nonlinear systems with NOX. With the help of several examples, some of the most important classes and methods are detailed to the inexperienced user. For the most majority, each example is largely commented throughout the text. Other comments can be found in the source of each example. This document is a companion to the Trilinos User's Guide and Trilinos Development Guides. Also, the documentation included in each of the Trilinos' packages is of fundamental importance.

We report our conclusions in support of the FY 2003 Science and Technology Milestone ST03-3.5. The goal of the milestone was to develop a research plan for expanding Sandia's capabilities in materials modeling and simulation. From inquiries and discussion with technical staff during FY 2003 we conclude that it is premature to formulate the envisioned coordinated research plan. The more appropriate goal is to develop a set of computational tools for making scale transitions and accumulate experience with applying these tools to real test cases so as to enable us to attack each new problem with higher confidence of success.

Simulation-based life-cycle-engineering and the ASCI program have resulted in models of unprecedented size and fidelity. The validation of these models requires high-resolution, multi-parameter diagnostics. Within the thermal-fluids disciplines, the need for detailed, high-fidelity measurements exceeds the limits of current engineering sciences capabilities and severely tests the state of the art. The focus of this LDRD is the development and application of filtered Rayleigh scattering (FRS) for high-resolution, nonintrusive measurement of gas-phase velocity and temperature. With FRS, the flow is laser-illuminated and Rayleigh scattering from naturally occurring sources is detected through a molecular filter. The filtered transmission may be interpreted to yield point or planar measurements of three-component velocities and/or thermodynamic state. Different experimental configurations may be employed to obtain compromises between spatial resolution, time resolution, and the quantity of simultaneously measured flow variables. In this report, we present the results of a three-year LDRD-funded effort to develop FRS combustion thermometry and Aerosciences velocity measurement systems. The working principles and details of our FRS opto-electronic system are presented in detail. For combustion thermometry we present 2-D, spatially correlated FRS results from nonsooting premixed and diffusion flames and from a sooting premixed flame. The FRS-measured temperatures are accurate to within {+-}50 K (3%) in a premixed CH4-air flame and within {+-}100 K for a vortex-strained diluted CH4-air diffusion flame where the FRS technique is severely tested by large variation in scattering cross section. In the diffusion flame work, FRS has been combined with Raman imaging of the CH4 fuel molecule to correct for the local light scattering properties of the combustion gases. To our knowledge, this is the first extension of FRS to nonpremixed combustion and the first use of joint FRS-Raman imaging. FRS has been applied to a sooting C2H4-air flame and combined with LII to assess the upper sooting limit where FRS may be utilized. The results from this sooting flame show FRS temperatures has potential for quantitative temperature imaging for soot volume fractions of order 0.1 ppm. FRS velocity measurements have been performed in a Mach 3.7 overexpanded nitrogen jet. The FRS results are in good agreement with expected velocities as predicted by inviscid analysis of the jet flowfield. We have constructed a second FRS opto-electronic system for measurements at Sandia's hypersonic wind tunnel. The details of this second FRS system are provided here. This facility is currently being used for velocity characterization of these production hypersonic facilities.

Molecular analysis of cancer, at the genomic level, could lead to individualized patient diagnostics and treatments. The developments to follow will signal a significant paradigm shift in the clinical management of human cancer. Despite our initial hopes, however, it seems that simple analysis of microarray data cannot elucidate clinically significant gene functions and mechanisms. Extracting biological information from microarray data requires a complicated path involving multidisciplinary teams of biomedical researchers, computer scientists, mathematicians, statisticians, and computational linguists. The integration of the diverse outputs of each team is the limiting factor in the progress to discover candidate genes and pathways associated with the molecular biology of cancer. Specifically, one must deal with sets of significant genes identified by each method and extract whatever useful information may be found by comparing these different gene lists. Here we present our experience with such comparisons, and share methods developed in the analysis of an infant leukemia cohort studied on Affymetrix HG-U95A arrays. In particular, spatial gene clustering, hyper-dimensional projections, and computational linguistics were used to compare different gene lists. In spatial gene clustering, different gene lists are grouped together and visualized on a three-dimensional expression map, where genes with similar expressions are co-located. In another approach, projections from gene expression space onto a sphere clarify how groups of genes can jointly have more predictive power than groups of individually selected genes. Finally, online literature is automatically rearranged to present information about genes common to multiple groups, or to contrast the differences between the lists. The combination of these methods has improved our understanding of infant leukemia. While the complicated reality of the biology dashed our initial, optimistic hopes for simple answers from microarrays, we have made progress by combining very different analytic approaches.

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 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 fifth batch of soils received. This batch contained samples from Kharga, Afghanistan collected in June 2003.

Statistical active contour models (aka statistical pressure snakes) have attractive properties for use in mobile manipulation platforms as both a method for use in visual servoing and as a natural component of a human-computer interface. Unfortunately, the constantly changing illumination expected in outdoor environments presents problems for statistical pressure snakes and for their image gradient-based predecessors. This paper introduces a new color-based variant of statistical pressure snakes that gives superior performance under dynamic lighting conditions and improves upon the previously published results of attempts to incorporate color imagery into active deformable models.

The term "Stationary Battery" tends to conjure up many interpretations among power engineers, depending on one's perspectives on battery energy storage. The primary application that immediately comes to mind is that for standby or UPS use, but that is not the only application for stationary batteries. Currently, changes are underway where large stationary batteries are being used in grid-tied cycling applications for Distributed Energy Resource systems. The current IEEE standards developed for standby application do not apply to these new stationary applications, but many engineers are totally unaware of the not-so-subtle differences in standby battery and cycling battery O&M requirements. The purpose of this paper is to introduce engineers who will be using stationary batteries in cycling applications to the differences in battery system management standards currently in use in the IEEE to preclude the improper application of standards for standby applications with those intended for cycling applications.

As the need for stored electrical energy has grown, the lead-acid battery has been the primary storage component until very recently. Although improvements in lead-acid technology have been made over the years, short life expectancy and poor component reliability have driven energy storage customers in search of longer life and higher reliability storage technologies. New technology batteries have been developed as well as other non-battery storage devices that are meeting the needs for higher energy densities and more reliability. This paper discusses these emerging energy storage technologies and how they are being used in modern energy storage requirements.

The deformation of an infinite bar subjected to a self-equilibrated load distribution is investigated using the peridynamic formulation of elasticity theory. The peridynamic theory differs from the classical theory and other nonlocal theories in that it does not involve spatial derivatives of the displacement field. The bar problem is formulated as a linear Fredholm integral equation and solved using Fourier transform methods. The solution is shown to exhibit, in general, features that are not found in the classical result. Among these are decaying oscillations in the displacement field and progressively weakening discontinuities that propagate outside of the loading region. These features, when present, are guaranteed to decay provided that the wave speeds are real. This leads to a one-dimensional version of St. Venant's principle for peridynamic materials that ensures the increasing smoothness of the displacement field remotely from the loading region. The peridynamic result converges to the classical result in the limit of short-range forces. An example gives the solution to the concentrated load problem, and hence provides the Green's function for general loading problems.

The integration and approaches utilized in the various stages of the Advanced Dish Development System (ADDS) project are presented and described. Insights gained from integration of the ADDS are also discussed. The ADDS project focuses on development of a product that meets the needs of the remote power market and helps to identify key technology development needs that resulted in a system that is closer to commercialization. A pursuance of solving problems, a lack of fear of breaking things, and hands-on involvement by design engineers are the key components leading to rapid improvement of the project.

Modern high-performance Synthetic Aperture Radar (SAR) systems have evolved into highly versatile, robust, and reliable tactical sensors, offering images and information not available from other sensor systems. For example, real-time images are routinely formed by the Sandia-designed General Atomics (AN/APY-8) Lynx SAR yielding 4-inch resolution at 25 km range (representing better than arc-second resolutions) in clouds, smoke, and rain. Sandia's Real-Time Visualization (RTV) program operates an Interferometric SAR (IFSAR) system that forms three dimensional (3-D) topographic maps in near real-time with National Imagery and Mapping Agency (MIMA) Digital Terrain Elevation Data (DTED) level 4 performance (3 meter post spacing with 0.8-meter height accuracy) or better. When exported to 3-D rendering software, this data allows remarkable interactive fly-through experiences. Coherent Change Detection (CCD) allows detecting tire tracks on dirt roads, foot-prints, and other minor, otherwise indiscernible ground disturbances long after their originators have left the scene. Ground Moving Target Indicator (GMTI) radar modes allow detecting and tracking moving vehicles. A Sandia program known as "MiniSAR" is developing technologies that are expected to culminate in a fully functioning, high-performance, real-time SAR that weighs less than 20 Ibs. The purpose of this paper is to provide an overview of recent technology developments, as well as current on-going research and development efforts at Sandia National Laboratories.

Sandia National Laboratories' Z machine provides a unique capability to a number of National Nuclear Security Administration (NNSA) and basic science communities, and routinely produces x-ray power more than 5 times, and energy 50 times, greater than any other non-pulsed power laboratory device. To address an increasing demand and widening range of research interests, Sandia's Z refurbishment (ZR) program intends to increase Z utilization by providing the capability to double the number of shots per year, improve the overall precision for better reproducibility and enhanced data quality, and increase delivered current to provide additional performance capability. Reliability and operations analysis has been included from the onset of the ZR program to maximize performance and operations capacity. Preliminary analysis using a system-level reliability model highlighted Z failure modes requiring reliability improvement to help meet the increased ZR requirements. Preliminary results from analysis with a developed Z and ZR operations simulation model indicate, from an overall operations perspective including penalty costs and personnel resources, the scheduled maintenance activities and unscheduled repairs most in need of reduced time requirements and rates of occurrence.

Vadose Zone Monitoring System (VZMS) was used for the long-term performance assessment of a corrective action management unit (CAMU) containment cell at Sandia National Laboratories, New Mexico. A cost saving of approximately $200 million was realized by utilization of the CAMU versus off-site waste disposition. The VZMS permits the analysis of volatile organic compounds (VOC) concentrations in the soil gas directly underlying the containment cell. The configuration of the VZMS allowed for changes in the requirements for selected monitoring components, monitoring frequency and level of sensitivity.

Coherent stereo pairs from cross-track synthetic aperture radar (SAR) collects allow fully automated correlation matching using magnitude and phase data. Yet, automated feature matching (correspondence) becomes more difficult when imaging rugged terrain utilizing large stereo crossing angle geometries because high-relief features can undergo significant spatial distortions. These distortions sometimes cause traditional, shift-only correlation matching to fail. This paper presents a possible solution addressing this difficulty. Changing the complex correlation maximization search from shift-only to shift-and-scaling using the downhill simplex method results in higher correlation. This is shown on eight coherent spotlight-mode cross-track stereo pairs with stereo crossing angles averaging 93.7° collected over terrain with slopes greater than 20°. The resulting digital elevation maps (DEMs) are compared to ground truth. Using the shift-scaling correlation approach to calculate disparity, height errors decrease and the number of reliable DEM posts increase.

The existing IEEE stationary battery maintenance and testing standards fall into two basic categories: those associated with grid-tied standby applications and those associated with stand-alone photovoltaic cycling applications. These applications differ in several significant ways which in turn influence their associated standards. A review of the factors influencing the maintenance and testing of stationary battery systems provides the reasons for the differences between these standards and some of the hazards of using a standard inappropriate to the application. This review also provides a background on why these standards will need to be supplemented in the future to support emerging requirements of other applications, such as grid-tied cycling and photovoltaic hybrid applications.

The Detached Eddy Simulation (DES) and steadystate Reynolds-Averaged Navier-Stokes (RANS) turbulence modeling approaches are examined for the incompressible flow over a square cross-section cylinder at a Reynolds number of 21,400. A compressible flow code is used which employes a second-order Roe upwind spatial discretization. Efforts are made to assess the numerical accuracy of the DES predictions with regards to statistical convergence, iterative convergence, and temporal and spatial discretization error. Three-dimensional DES simulations compared well with two-dimensional DES simulations, suggesting that the dominant vortex shedding mechanism is effectively two-dimensional. The two-dimensional simulations are validated via comparison to experimental data for mean and RMS velocities as well as Reynolds stress in the cylinder wake. The steady-state RANS models significantly overpredict the size of the recirculation zone, thus underpredicting the drag coefficient relative to the experimental value. The DES model is found to give good agreement with the experimental velocity data in the wake, drag coefficient, and recirculation zone length.

Two-Axis Rotation Systems, or "goniometers," are used in diverse applications including telescope pointing, automotive headlamp testing, and display testing. There are three basic configurations in which a goniometer can be built depending on the orientation and order of the stages. Each configuration has a governing set of equations which convert motion between the system "native" coordinates to other base systems, such as direction cosines, optical field angles, or spherical-polar coordinates. In their simplest form, these equations neglect errors present in real systems. In this paper, a statistical treatment of error source propagation is developed which uses only tolerance data, such as can be obtained from the system mechanical drawings prior to fabrication. It is shown that certain error sources are fully correctable, partially correctable, or uncorrectable, depending upon the goniometer configuration and zeroing technique. The system error budget can be described by a root-sum-of-squares technique with weighting factors describing the sensitivity of each error source. This paper tabulates weighting factors at 67% (k=l) and 95% (k=2) confidence for various levels of maximum travel for each goniometer configuration. As a practical example, this paper works through an error budget used for the procurement of a system at Sandia National Laboratories.

The implementation of GeoPowering the West (GPW), a communication and outreach component of the Department of Energy (DOE) to bring geothermal heat and power to homes and business across the West was discussed. GPQ helps to overcome financial risks, environmantal misconceptions, transactional costs, creates public awareness and define the benefits of geothermal development. The GPW complements the research and development activities conducted by the department and its national laboratories. It was stated that the GPW will continue to provide technical assistance to states that are considering to implement Renewable energy policies.

This paper defines a process for selecting dosimetry-quality cross sections. The recommended cross-section evaluation depends on screening high-quality evaluations with quantified uncertainties, down-selecting based on comparison to experiments in standard neutron fields, and consistency checking in reference neutron fields. This procedure is illustrated for the 23Na(n, γ)24 Na reaction.

Thermoluminescent dosimeters (TLDs), particularly CaF2:Mn, are often used as photon dosimeters in mixed (n/γ) field environments. In these mixed field environments, it is desirable to separate the photon response of a dosimeter from the neutron response. For passive dosimeters that measure an integral response, such as TLDs, the separation of the two components must be performed by postexperiment analysis because the TLD reading system cannot distinguish between photon- and neutron-produced response. Using a model of an aluminum-equilibrated TLD-400 (CaF2:Mn) chip, a systematic effort has been made to analytically determine the various components that contribute to the neutron response of a TLD reading. The calculations were performed for five measured reactor neutron spectra and one theoretical thermal neutron spectrum. The five measured reactor spectra all have experimental values for aluminum-equilibrated TLD-400 chips. Calculations were used to determine the percentage of the total TLD response produced by neutron interactions in the TLD and aluminum equilibrator. These calculations will aid the Sandia National Laboratories-Radiation Metrology Laboratory (SNL-RML) in the interpretation of the uncertainty for TLD dosimetry measurements in the mixed field environments produced by SNL reactor facilities.

A UV generation system consisting of a quasi-monolithic nonplanar-ring-oscillator image-rotating OPO, called the RISTRA OPO, is presented. High beam quality and the absence of mirror adjustments due to the monolithic design make this OPO well-suited for demanding applications such as satellite deployment. Initial tests of self seeding using low-quality flattop beams with poor spatial overlap between the OPO's cavity mode and the spatial mode of the injected signal pulsed showed pump depletion of 63%.

The decoding of received error control encoded bit streams is fairly straightforward when the channel encoding algorithms are efficient and known. But if the encoding scheme is unknown or part of the data is missing, how would one design a viable decoder for the received transmission? Communication engineers may not frequently encounter this situation, but for computational biologists this is an immediate challenge as we attempt to decipher and understand the vast amount of sequence data produced by genome sequencing projects. Assuming the systematic parity check block code model of protein translation initiation, this work presents an approach for determining the generator matrix given a set of potential codewords. The resulting generators and corresponding parity matrices are applied to valid and invalid Escherichia coli K-12 MG1655 messenger RNA leader sequences. The generators constructed using strict subsets of the 16S ribosomal RNA performed better than those constructed using the (5,2) block code model in earlier work.

The DIII-D research program is developing the scientific basis for advanced tokamak (AT) modes of operation in order to enhance the attractiveness of the tokamak as an energy producing system. Since the last international atomic energy agency (IAEA) meeting, we have made significant progress in developing the building blocks needed for AT operation: (1) we have doubled the magnetohydrodynamic (MHD) stable tokamak operating space through rotational stabilization of the resistive wall mode; (2) using this rotational stabilization, we have achieved {beta}{sub N}H{sub 89} {ge} 10 for 4{tau}{sub E} limited by the neoclassical tearing mode (NTM); (3) using real-time feedback of the electron cyclotron current drive (ECCD) location, we have stabilized the (m, n) = (3, 2) NTM and then increased {beta}{sub T} by 60%; (4) we have produced ECCD stabilization of the (2, 1) NTM in initial experiments; (5) we have made the first integrated AT demonstration discharges with current profile control using ECCD; (6) ECCD and electron cyclotron heating (ECH) have been used to control the pressure profile in high performance plasmas; and (7) we have demonstrated stationary tokamak operation for 6.5 s (36{tau}{sub E}) at the same fusion gain parameter of {beta}{sub N}H{sub 89}/q{sub 95}{sup 2} {approx_equal} as ITER but at much higher q{sub 95} = 4.2. We have developed general improvements applicable to conventional and AT operating modes: (1) we have an existence proof of a mode of tokamak operation, quiescent H-mode, which has no pulsed, edge localized modes (ELM) heat load to the divertor and which can run for long periods of time (3.8 s or 25{tau}{sub E}) with constant density and constant radiated power; (2) we have demonstrated real-time disruption detection and mitigation for vertical disruption events using high pressure gas jet injection of noble gases; (3) we have found that the heat and particle fluxes to the inner strike points of balanced, double-null divertors are much smaller than to the outer strike points. We have made detailed investigations of the edge pedestal and scrape-off layer (SOL): (1) atomic physics and plasma physics both play significant roles in setting the width of the edge density barrier in H-mode; (2) ELM heat flux conducted to the divertor decreases as density increases; (3) intermittent, bursty transport contributes to cross field particle transport in the SOL of H-mode and, especially, L-mode plasmas.

The Disturbed Rock Zone constitutes an important geomechanical element of the Waste Isolation Pilot Plant. The science and engineering underpinning the disturbed rock zone provide the basis for evaluating ongoing operational issues and their impact on performance assessment. Contemporary treatment of the disturbed rock zone applied to the evaluation of the panel closure system and to a new mining horizon improves the level of detail and quantitative elements associated with a damaged zone surrounding the repository openings. Technical advancement has been realized by virtue of ongoing experimental investigations and international collaboration. The initial portion of this document discusses the disturbed rock zone relative to operational issues pertaining to re-certification of the repository. The remaining sections summarize and document theoretical and experimental advances that quantify characteristics of the disturbed rock zone as applied to nuclear waste repositories in salt.

This report describes the complete revision of a deuterium equation of state (EOS) model published in 1972. It uses the same general approach as the 1972 EOS, i.e., the so-called 'chemical model,' but incorporates a number of theoretical advances that have taken place during the past thirty years. Three phases are included: a molecular solid, an atomic solid, and a fluid phase consisting of both molecular and atomic species. Ionization and the insulator-metal transition are also included. The most important improvements are in the liquid perturbation theory, the treatment of molecular vibrations and rotations, and the ionization equilibrium and mixture models. In addition, new experimental data and theoretical calculations are used to calibrate certain model parameters, notably the zero-Kelvin isotherms for the molecular and atomic solids, and the quantum corrections to the liquid phase. The report gives a general overview of the model, followed by detailed discussions of the most important theoretical issues and extensive comparisons with the many experimental data that have been obtained during the last thirty years. Questions about the validity of the chemical model are also considered. Implications for modeling the 'giant planets' are also discussed.

This report summarizes the development of new biocompatible self-assembly procedures enabling the immobilization of genetically engineered cells in a compact, self-sustaining, remotely addressable sensor platform. We used evaporation induced self-assembly (EISA) to immobilize cells within periodic silica nanostructures, characterized by unimodal pore sizes and pore connectivity, that can be patterned using ink-jet printing or photo patterning. We constructed cell lines for the expression of fluorescent proteins and induced reporter protein expression in immobilized cells. We investigated the role of the abiotic/biotic interface during cell-mediated self-assembly of synthetic materials.

This report documents work undertaken to endow the cognitive framework currently under development at Sandia National Laboratories with a human-like memory for specific life episodes. Capabilities have been demonstrated within the context of three separate problem areas. The first year of the project developed a capability whereby simulated robots were able to utilize a record of shared experience to perform surveillance of a building to detect a source of smoke. The second year focused on simulations of social interactions providing a queriable record of interactions such that a time series of events could be constructed and reconstructed. The third year addressed tools to promote desktop productivity, creating a capability to query episodic logs in real time allowing the model of a user to build on itself based on observations of the user's behavior.

Epetra is a package of classes for the construction and use of serial and distributed parallel linear algebra objects. It is one of the base packages in Trilinos. This document describes guidelines for Epetra coding style. The issues discussed here go beyond correct C++ syntax to address issues that make code more readable and self-consistent. The guidelines presented here are intended to aid current and future development of Epetra specifically. They reflect design decisions that were made in the early development stages of Epetra. Some of the guidelines are contrary to more commonly used conventions, but we choose to continue these practices for the purposes of self-consistency. These guidelines are intended to be complimentary to policies established in the Trilinos Developers Guide.

On October 22-24, 2003, about 40 experts involved in various aspects of homeland security from the United States and four other Pacific region countries meet in Kihei, Hawaii to engage in a free-wheeling discussion and brainstorm (a 'fest') of the role that technology could play in winning the war on terrorism in the Pacific region. The result of this exercise is a concise and relatively thorough definition of the terrorism problem in the Pacific region, emphasizing the issues unique to Island nations in the Pacific setting, along with an action plan for developing working demonstrators of advanced technological solutions to these issues. In this approach, the participants were asked to view the problem and their potential solutions from multiple perspectives, and then to identify barriers (especially social and policy barriers) to any proposed technological solution. The final step was to create a roadmap for further action. This roadmap includes plans to: (1) create a conceptual monitoring and tracking system for people and things moving around the region that would be 'scale free', and develop a simple concept demonstrator; (2) pursue the development of a system to improve local terrorism context information, perhaps through the creation of an information clearinghouse for Pacific law enforcement; (3) explore the implementation of a Hawaii based pilot system to explore hypothetical terrorist scenarios and the development of fusion and analysis tools to work with this data (Sandia); and (4) share information concerning the numerous activities ongoing at various organizations around the understanding and modeling of terrorist behavior.

The goal of this LDRD was to investigate III-antimonide/nitride based materials for unique semiconductor properties and applications. Previous to this study, lack of basic information concerning these alloys restricted their use in semiconductor devices. Long wavelength emission on GaAs substrates is of critical importance to telecommunication applications for cost reduction and integration into microsystems. Currently InGaAsN, on a GaAs substrate, is being commercially pursued for the important 1.3 micrometer dispersion minima of silica-glass optical fiber; due, in large part, to previous research at Sandia National Laboratories. However, InGaAsN has not shown great promise for 1.55 micrometer emission which is the low-loss window of single mode optical fiber used in transatlantic fiber. Other important applications for the antimonide/nitride based materials include the base junction of an HBT to reduce the operating voltage which is important for wireless communication links, and for improving the efficiency of a multijunction solar cell. We have undertaken the first comprehensive theoretical, experimental and device study of this material with promising results. Theoretical modeling has identified GaAsSbN to be a similar or potentially superior candidate to InGaAsN for long wavelength emission on GaAs. We have confirmed these predictions by producing emission out to 1.66 micrometers and have achieved edge emitting and VCSEL electroluminescence at 1.3 micrometers. We have also done the first study of the transport properties of this material including mobility, electron/hole mass, and exciton reduced mass. This study has increased the understanding of the III-antimonide/nitride materials enough to warrant consideration for all of the target device applications.

This report describes the research accomplishments achieved under the LDRD Project 'Radiation Hardened Optoelectronic Components for Space-Based Applications.' The aim of this LDRD has been to investigate the radiation hardness of vertical-cavity surface-emitting lasers (VCSELs) and photodiodes by looking at both the effects of total dose and of single-event upsets on the electrical and optical characteristics of VCSELs and photodiodes. These investigations were intended to provide guidance for the eventual integration of radiation hardened VCSELs and photodiodes with rad-hard driver and receiver electronics from an external vendor for space applications. During this one-year project, we have fabricated GaAs-based VCSELs and photodiodes, investigated ionization-induced transient effects due to high-energy protons, and measured the degradation of performance from both high-energy protons and neutrons.

This one-year feasibility study was aimed at developing finite element modeling capabilities for simulating nano-scale tests. This work focused on methods to model: (1) the adhesion of a particle to a substrate, and (2) the delamination of a thin film from a substrate. Adhesion was modeled as a normal attractive force that depends on the distance between opposing material surfaces while delamination simulations used a cohesive zone model. Both of these surface interaction models had been implemented in a beta version of the three-dimensional, transient dynamics, PRESTO finite element code, and the present study verified that implementation. Numerous illustrative calculations have been performed using these models, and when possible comparisons were made with existing solutions. These capabilities are now available in PRESTO version 1.07.

All ceramics and powder metals, including the ceramics components that Sandia uses in critical weapons components such as PZT voltage bars and current stacks, multi-layer ceramic MET's, ahmindmolybdenum & alumina cermets, and ZnO varistors, are manufactured by sintering. Sintering is a critical, possibly the most important, processing step during manufacturing of ceramics. The microstructural evolution, the macroscopic shrinkage, and shape distortions during sintering will control the engineering performance of the resulting ceramic component. Yet, modeling and prediction of sintering behavior is in its infancy, lagging far behind the other manufacturing models, such as powder synthesis and powder compaction models, and behind models that predict engineering properties and reliability. In this project, we developed a model that was capable of simulating microstructural evolution during sintering, providing constitutive equations for macroscale simulation of shrinkage and distortion during sintering. And we developed macroscale sintering simulation capability in JAS3D. The mesoscale model can simulate microstructural evolution in a complex powder compact of hundreds or even thousands of particles of arbitrary shape and size by 1. curvature-driven grain growth, 2. pore migration and coalescence by surface diffusion, 3. vacancy formation, grain boundary diffusion and annihilation. This model was validated by comparing predictions of the simulation to analytical predictions for simple geometries. The model was then used to simulate sintering in complex powder compacts. Sintering stress and materials viscous module were obtained from the simulations. These constitutive equations were then used by macroscopic simulations for simulating shrinkage and shape changes in FEM simulations. The continuum theory of sintering embodied in the constitutive description of Skorohod and Olevsky was combined with results from microstructure evolution simulations to model shrinkage and deformation during. The continuum portion is based on a finite element formulation that allows 3D components to be modeled using SNL's nonlinear large-deformation finite element code, JAS3D. This tool provides a capability to model sintering of complex three-dimensional components. The model was verified by comparing to simulations results published in the literature. The model was validated using experimental results from various laboratory experiments performed by Garino. In addition, the mesoscale simulations were used to study anisotropic shrinkage in aligned, elongated powder compacts. Anisotropic shrinkage occurred in all compacts with aligned, elongated particles. However, the direction of higher shrinkage was in some cases along the direction of elongation and in other cases in the perpendicular direction depending on the details of the powder compact. In compacts of simple-packed, mono-sized, elongated particles, shrinkage was higher in the direction of elongation. In compacts of close-packed, mono-sized, elongated particles and of elongated particles with a size and shape distribution, the shrinkage was lower in the direction of elongation. We also explored the concept of a sintering stress tensor rather than the traditional sintering stress scalar concept for the case of anisotropic shrinkage. A thermodynamic treatment of this is presented. A method to calculate the sintering stress tensor is also presented. A user-friendly code that can simulate microstructural evolution during sintering in 2D and in 3D was developed. This code can run on most UNIX platforms and has a motif-based GUI. The microstructural evolution is shown as the code is running and many of the microstructural features, such as grain size, pore size, the average grain boundary length (in 2D) and area (in 3D), etc. are measured and recorded as a function of time. The overall density as the function of time is also recorded.

The goal of this LDRD was to demonstrate the use of robotic vehicles for deploying and autonomously reconfiguring seismic and acoustic sensor arrays with high (centimeter) accuracy to obtain enhancement of our capability to locate and characterize remote targets. The capability to accurately place sensors and then retrieve and reconfigure them allows sensors to be placed in phased arrays in an initial monitoring configuration and then to be reconfigured in an array tuned to the specific frequencies and directions of the selected target. This report reviews the findings and accomplishments achieved during this three-year project. This project successfully demonstrated autonomous deployment and retrieval of a payload package with an accuracy of a few centimeters using differential global positioning system (GPS) signals. It developed an autonomous, multisensor, temporally aligned, radio-frequency communication and signal processing capability, and an array optimization algorithm, which was implemented on a digital signal processor (DSP). Additionally, the project converted the existing single-threaded, monolithic robotic vehicle control code into a multi-threaded, modular control architecture that enhances the reuse of control code in future projects.

In this paper, the effect of viscous wave motion on a micro rotational resonator is discussed. This work shows the inadequacy of developing theory to represent energy losses due to shear motion in air. Existing theory predicts Newtonian losses with little slip at the interface. Nevertheless, experiments showed less effect due to Newtonian losses and elevated levels of slip for small gaps. Values of damping were much less than expected. Novel closed form solutions for the response of components are presented. The stiffness of the resonator is derived using Castigliano's theorem, and viscous fluid motion above and below the resonator is derived using a wave approach. Analytical results are compared with experimental results to determine the utility of existing theory. It was found that existing macro and molecular theory is inadequate to describes measured responses.

Abstract not provided.

This report summarizes the Mentoring Program at Sandia National Laboratories (SNL), which has been an on-going success since its inception in 1995. The Mentoring Program provides a mechanism to develop a workforce able to respond to changing requirements and complex customer needs. The program objectives are to enhance employee contributions through increased knowledge of SNL culture, strategies, and programmatic direction. Mentoring is a proven mechanism for attracting new employees, retaining employees, and developing leadership. It helps to prevent the loss of corporate knowledge from attrition and retirement, and it increases the rate and level of contributions of new managers and employees, also spurring cross-organizational teaming. The Mentoring Program is structured as a one-year partnership between an experienced staff member or leader and a less experienced one. Mentors and mentees are paired according to mutual objectives and interests. Support is provided to the matched pairs from their management as well as division program coordinators in both New Mexico and California locations. In addition, bi-monthly large-group training sessions are held.

Large-scale finite element analysis often requires the iterative solution of equations with many unknowns. Preconditioners based on domain decomposition concepts have proven effective at accelerating the convergence of iterative methods like conjugate gradients for such problems. A study of two new domain decomposition preconditioners is presented here. The first is based on a substructuring approach and can viewed as a primal counterpart of the dual-primal variant of the finite element tearing and interconnecting method called FETI-DP. The second uses an algebraic approach to construct a coarse problem for a classic overlapping Schwarz method. The numerical properties of both preconditioners are shown to scale well with problem size. Although developed primarily for structural mechanics applications, the preconditioners are also useful for other problems types. Detailed descriptions of the two preconditioners along with numerical results are included.

Mobile wireless ad hoc networks that are resistant to adversarial manipulation are necessary for distributed systems used in military and security applications. Critical to the successful operation of these networks, which operate in the presence of adversarial stressors, are robust and efficient information assurance methods. In this report we describe necessary enhancements for a distributed certificate authority (CA) used in secure wireless network architectures. Necessary cryptographic algorithms used in distributed CAs are described and implementation enhancements of these algorithms in mobile wireless ad hoc networks are developed. The enhancements support a network's ability to detect compromised nodes and facilitate distributed CA services. We provide insights to the impacts the enhancements will have on network performance with timing diagrams and preliminary network simulation studies.

Sandia, Los Alamos, and Lawrence Livermore National Laboratories currently deploy high speed, Wide Area Network links to permit remote access to their Supercomputer systems. The current TCP congestion algorithm does not take full advantage of high delay, large bandwidth environments. This report involves evaluating alternative TCP congestion algorithms and comparing them with the currently used congestion algorithm. The goal was to find if an alternative algorithm could provide higher throughput with minimal impact on existing network traffic. The alternative congestion algorithms used were Scalable TCP and High-Speed TCP. Network lab experiments were run to record the performance of each algorithm under different network configurations. The network configurations used were back-to-back with no delay, back-to-back with a 30ms delay, and two-to-one with a 30ms delay. The performance of each algorithm was then compared to the existing TCP congestion algorithm to determine if an acceptable alternative had been found. Comparisons were made based on throughput, stability, and fairness.

As part of the Testing Evaluation and Qualification Project, which was contracted by Organization 9336, this paper compares three cubicle-class switches from various vendors to assess how well they would perform in the unclassified networks at Sandia National Laboratories. The switches tested were the SMC TigerSwitch 6709L2, the Cisco Catalyst 2950G-12, and the Extreme Summit 5i. Each switch was evaluated by testing performance, functionality, interoperability, security, and total cost of ownership. The results of this report show the SMC TigerSwitch as being the best choice for cubicle use because of its high performance and very low cost. The Cisco Catalyst is also rated highly for cubicle use and in some cases may be preferred over the SMC TigerSwitch. The Extreme Summit 5i is not recommended for cubicle use due to its size and extremely loud fans but is a full featured, high performance switch that would work very well for access layer switching.

The Unique Signal is a key constituent of Enhanced Nuclear Detonation Safety (ENDS). Although the Unique Signal approach is well prescribed and mathematically assured, there are numerous unsolved mathematical problems that could help assess the risk of deviations from the ideal approach. Some of the mathematics-based results shown in this report are: 1. The risk that two patterns with poor characteristics (easily generated by inadvertent processes) could be combined through exclusive-or mixing to generate an actual Unique Signal pattern has been investigated and found to be minimal (not significant when compared to the incompatibility metric of actual Unique Signal patterns used in nuclear weapons). 2. The risk of generating actual Unique Signal patterns with linear feedback shift registers is minimal, but the patterns in use are not as invulnerable to inadvertent generation by dependent processes as previously thought. 3. New methods of testing pair-wise incompatibility threats have resulted in no significant problems found for the set of Unique Signal patterns currently used. Any new patterns introduced would have to be carefully assessed for compatibility with existing patterns, since some new patterns under consideration were found to be deficient when associated with other patterns in use. 4. Markov models were shown to correspond to some of the engineered properties of Unique Signal sequences. This gives new support for the original design objectives. 5. Potential dependence among events (caused by a variety of communication protocols) has been studied. New evidence has been derived of the risk associated with combined communication of multiple events, and of the improvement in abnormal-environment safety that can be achieved through separate-event communication.

To model the telecommunications infrastructure and its role and robustness to shocks, we must characterize the business and engineering of telecommunications systems in the year 2003 and beyond. By analogy to environmental systems modeling, we seek to develop a 'conceptual model' for telecommunications. Here, the conceptual model is a list of high-level assumptions consistent with the economic and engineering architectures of telecommunications suppliers and customers, both today and in the near future. We describe the present engineering architectures of the most popular service offerings, and describe the supplier markets in some detail. We also develop a characterization of the customer base for telecommunications services and project its likely response to disruptions in service, base-lining such conjectures against observed behaviors during 9/11.