Publications

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Based upon participant observation in group model building and content analysis of the system dynamics literature, we postulate that modeling efforts have a dual nature. On one hand, the modeling process aims to create a useful representation of a real-world system. This must be done, however, while aligning the clients’ mental models around a shared view of the system. There is significant overlap and confusion between these two goals and how they play out on a practical level. This research clarifies these distinctions by establishing an ideal-type dichotomy. To highlight the differences, we created two straw men: “micro world” characterizes a model that represents reality and “boundary object” represents a socially negotiated model. Using this framework, the literature was examined, revealing evidence for several competing views on problem definition and model conceptualization. The results are summarized in the text of this article, substantiated with strikingly polarized citations, often from the same authors. We also introduce hypotheses for the duality across the remaining phases of the modeling process. Finally, understanding and appreciation of the differences between these ideal types can promote constructive debate on their balance in system dynamics theory and practice.

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Instrumented indentation has yielded mixed results when used to measure surface residual stresses in metal films. Relative to metals, many glasses and ceramics have a low modulus-to-yield strength (E/sy) ratio. The advantage of this characteristic for measuring residual stress using instrumented indentation is demonstrated by a series of comparative spherical and conical tip finite element simulations. Two cases are considered: (i) a material with E/s{sub y} = 24-similar to glass and (ii) a material with E/s{sub y} = 120-similar to metal films. In both cases, compressive residual stress shifts the simulated load-displacement response toward increasing hardness, irrespective of tip geometry. This shift is shown to be entirely due to pile up for the ''metal'' case, but primarily due to the direct influence of the residual stress for the ''glass'' case. Hardness changes and load-displacement curve shifts are explained by using the spherical cavity model. Supporting experimental results on stressed glasses are provided.

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The development and calibration to experimental data of a nonlinear stochastic dynamics model for a Micro-Electro-Mechanical System (MEMS) inertial switch is discussed. The MEMS switch is modeled as a classical vibro-impact dynamic system: a single degree-of-freedom oscillator subject to impact with a single rigid barrier. An applied load, modeled as a stationary Gaussian stochastic process with prescribed power spectral density (PSD), excites the device and causes repetitive impacts with the barrier. A subset of the model parameters are described as correlated random variables to represent the significant unit-to-unit variability observed during testing of a collection of the switches. Experimental measurements from linear modal and nonlinear transient tests on multiple nominally-identical units are used to calibrate the probabilistic model. The calibrated model for the MEMS inertial switch is then used for probabilistic design studies, where the metric of performance is the amount of time the switch remains closed when subject to the applied stochastic load. © 2006 Elsevier B.V. All rights reserved.

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Measurement of dynamic events at the nano-scale is currently impossible. This paper presents the theoretical underpinnings of a method for making these measurements using electron microscopes. Building on the work of Moellenstedt and Lichte who demonstrated Doppler shifting of an electron beam with a moving electron mirror, further work is proposed to perfect and utilize this concept in dynamic measurements. Specifically, using the concept of ''fringe-counting'' with the current principles of transmission electron holography, an extension of these methods to dynamic measurements is proposed. A presentation of the theory of Doppler electron wave shifting is given, starting from the development of the de Broglie wave, up through the equations describing interference effects and Doppler shifting in electron waves. A mathematical demonstration that Doppler shifting is identical to the conceptually easier to understand idea of counting moving fringes is given by analogy to optical interferometry. Finally, potential developmental experiments and uses of a Doppler electron microscope are discussed.

This report describes the investigations and milestones of the Nano-Scale Optical and Electrical Probes of Materials and Processes Junior/Senior LDRD. The goal of this LDRD was to improve our understanding of radiative and non-radiative mechanisms at the nanometer scale with the aim of increasing LED and solar cell efficiencies. These non-radiative mechanisms were investigated using a unique combination of optical and scanning-probe microscopy methods for surface, materials, and device evaluation. For this research we utilized our new near-field scanning optical microscope (NSOM) system to aid in understanding of defect-related emission issues for GaN-based materials. We observed micrometer-scale variations in photoluminescence (PL) intensity for GaN films grown on Cantilever Epitaxy pattern substrates, with lower PL intensity observed in regions with higher dislocation densities. By adding electrical probes to the NSOM system, the photocurrent and surface morphology could be measured concurrently. Using this capability we observed reduced emission in InGaN MQW LEDs near hillock-shaped material defects. In spatially- and spectrally-resolved PL studies, the emission intensity and measured wavelength varied across the wafer, suggesting the possibility of indium segregation within the InGaN quantum wells. Blue-shifting of the InGaN MQW wavelength due to thinning of quantum wells was also observed on top of large-scale ({micro}m) defect structures in GaN. As a direct result of this program, we have expanded the awareness of our new NSOM/multifunctional SPM capability at Sandia and formed several collaborations within Sandia and with NINE Universities. Possible future investigations with these new collaborators might include GaN-based compound semiconductors for green LEDs, nanoscale materials science, and nanostructures, novel application of polymers for OLEDs, and phase imprint lithography for large area 3D nanostructures.

In October 2005, an intensive three-year Laser Triggered Gas Switch (LTGS) development program was initiated to investigate and solve observed performance and reliability issues with the LTGS for ZR. The approach taken has been one of mission-focused research: to revisit and reassess the design, to establish a fundamental understanding of LTGS operation and failure modes, and to test evolving operational hypotheses. This effort is aimed toward deploying an initial switch for ZR in 2007, on supporting rolling upgrades to ZR as the technology can be developed, and to prepare with scientific understanding for the even higher voltage switches anticipated needed for future high-yield accelerators. The ZR LTGS was identified as a potential area of concern quite early, but since initial assessments performed on a simplified Switch Test Bed (STB) at 5 MV showed 300-shot lifetimes on multiple switch builds, this component was judged acceptable. When the Z{sub 20} engineering module was brought online in October 2003 frequent flashovers of the plastic switch envelope were observed at the increased stresses required to compensate for the programmatically increased ZR load inductance. As of October 2006, there have been 1423 Z{sub 20} shots assessing a variety of LTGS designs. Numerous incremental and fundamental switch design modifications have been investigated. As we continue to investigate the LTGS, the basic science of plastic surface tracking, laser triggering, cascade breakdown, and optics degradation remain high-priority mission-focused research topics. Significant progress has been made and, while the switch does not yet achieve design requirements, we are on the path to develop successively better switches for rolling upgrade improvements to ZR. This report summarizes the work performed in FY 2006 by the large team. A high-level summary is followed by detailed individual topical reports.

The widefield laser Doppler velocimeter is a new measurement technique that significantly expands the functionality of a traditional scanning system. This new technique allows full-field velocity measurements without scanning, a drawback of traditional measurement techniques. This is particularly important for tests in which the sample is destroyed or the motion of the sample is non-repetitive. The goal of creating ''velocity movies'' was accomplished during the research, and this report describes the current functionality and operation of the system. The mathematical underpinnings and system setup are thoroughly described. Two prototype experiments are then presented to show the practical use of the current system. Details of the corresponding hardware used to collect the data and the associated software to analyze the data are presented.

This study is best characterized as new technology development for implementing new sensors to investigate the optical characteristics of a rapidly expanding debris cloud resulting from hypervelocity impact regimes of 7 to 11 km/s. Our gas guns constitute a unique test bed that match operational conditions relevant to hypervelocity impact encountered in space engagements. We have demonstrated the use of (1) terahertz sensors, (2) silicon diodes for visible regimes, (3) germanium and InGaAs sensors for the near infrared regimes, and (4) the Sandia lightning detectors which are similar to the silicon diodes described in 2. The combination and complementary use of all these techniques has the strong potential of ''thermally'' characterizing the time dependent behavior of the radiating debris cloud. Complementary spectroscopic measurements provide temperature estimates of the impact generated debris by fitting its spectrum to a blackbody radiation function. This debris is time-dependent as its transport/expansion behavior is changing with time. The rapid expansion behavior of the debris cools the cloud rapidly, changing its thermal/temperature characteristics with time. A variety of sensors that span over a wide spectrum, varying from visible regime to THz frequencies, now gives us the potential to cover the impact over a broader temporal regime starting from high pressures (Mbar) high-temperatures (eV) to low pressures (mbar) low temperatures (less than room temperature) as the debris expands and cools.

This 'Quick Reference Guide' supplements the more complete 'Guide to Preparing SAND Reports and Other Communication Products'. It provides limited guidance on how to prepare SAND Reports at Sandia National Laboratories. Users are directed to the in-depth guide for explanations of processes.

This guide describes the R&A process, Common Look and Feel requirements, and preparation and publishing procedures for communication products at Sandia National Laboratories. Samples of forms and examples of published communications products are provided. This guide takes advantage of the wealth of material now available on the Web as a resource. Therefore, it is best viewed as an electronic document. If some of the illustrations are too small to view comfortably, you can enlarge them on the screen as needed. The most significant changes since Version 1 involve the introduction of the electronic Review and Approval application at the Sandia/California (CA) and Sandia/New Mexico (NM) sites. Authors are advised to check the most current material on the application Web site before initiating the R&A process. The format of this document is considerably different than that expected of a SAND Report. It was selected to permit the large number of illustrations and examples to be placed closer to the text that references them. In the case of forms, covers, and other items that are included as examples, a link to the Web is provided so that you can access the items and download them for use.

We present designs for dynamic hohlraum z-pinch loads on the 28 MA, 140 ns driver ZR. The scaling of axially radiated power with current in dynamic hohlraums is reviewed. With adequate stability on ZR this scaling indicates that 30 TW of axially radiated power should be possible. The performance of the dynamic hohlraum load on the 20 MA, 100 ns driver Z is extensively reviewed. The baseline z-pinch load on Z is a nested tungsten wire array imploding onto on-axis foam. Data from a variety of x-ray diagnostics fielded on Z are presented. These diagnostics include x-ray diodes, bolometers, fast x-ray imaging cameras, and crystal spectrometers. Analysis of these data indicates that the peak dynamic radiation temperature on Z is between 250 and 300 eV from a diameter less than 1 mm. Radiation from the dynamic hohlraum itself or from a radiatively driven pellet within the dynamic hohlraum has been used to probe a variety of matter associated with the dynamic hohlraum: the tungsten z-pinch itself, tungsten sliding across the end-on apertures, a titanium foil over the end aperture, and a silicon aerogel end cap. Data showing the existence of asymmetry in radiation emanating from the two ends of the dynamic hohlraum is presented, along with data showing load configurations that mitigate this asymmetry. 1D simulations of the dynamic hohlraum implosion are presented and compared to experimental data. The simulations provide insight into the dynamic hohlraum behavior but are not necessarily a reliable design tool because of the inherently 3D behavior of the imploding nested tungsten wire arrays.

In this work, we examine the formation energies of interstitials in semiconductors obtained with four different pure functionals. Explicitely we investigate three silicon self-interstitials. All functionals give the same trend among those interstitials; the lowest energy being for formation of the <110>-split, somewhat higher energy for the formation of the hexagonal interstitial, while highest energy among the three is obtained for the meta-stable tetragonal configuration. However, the value for the formation energy for a specific interstitial differs substantially in calculations using different functionals. It is shown that the main contribution to these differences is stemming from the functionals different surface intrinsic errors. We also discuss the puzzle that the values obtained with the surface intrisic error free AM05 functional (Armiento and Mattsson, Phys. Rev. B 72, 085108 (2006)) gives values substantially lower than Quantum Monte Carlo results

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Polynomial chaos (PC) representations for non-Gaussian random variables are infinite series of Hermite polynomials of standard Gaussian random variables with deterministic coefficients. For calculations, the PC representations are truncated, creating what are herein referred to as PC approximations. We study some convergence properties of PC approximations for L{sub 2} random variables. The well-known property of mean-square convergence is reviewed. Mathematical proof is then provided to show that higher-order moments (i.e., greater than two) of PC approximations may or may not converge as the number of terms retained in the series, denoted by n, grows large. In particular, it is shown that the third absolute moment of the PC approximation for a lognormal random variable does converge, while moments of order four and higher of PC approximations for uniform random variables do not converge. It has been previously demonstrated through numerical study that this lack of convergence in the higher-order moments can have a profound effect on the rate of convergence of the tails of the distribution of the PC approximation. As a result, reliability estimates based on PC approximations can exhibit large errors, even when n is large. The purpose of this report is not to criticize the use of polynomial chaos for probabilistic analysis but, rather, to motivate the need for further study of the efficacy of the method.

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Simple formulas are given for the interior voltages appearing across bolted joints from exterior lightning currents. External slot and bolt inductances as well as internal slot and bolt diffusion effects are included. Both linear and ferromagnetic wall materials are considered. A useful simplification of the slot current distribution into linear stripline and cylindrical parts (near the bolts) allows the nonlinear voltages to be estimated in closed form.

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LinguisticBelief is a Java computer code that evaluates combinations of linguistic variables using an approximate reasoning rule base. Each variable is comprised of fuzzy sets, and a rule base describes the reasoning on combinations of variables fuzzy sets. Uncertainty is considered and propagated through the rule base using the belief/plausibility measure. The mathematics of fuzzy sets, approximate reasoning, and belief/ plausibility are complex. Without an automated tool, this complexity precludes their application to all but the simplest of problems. LinguisticBelief automates the use of these techniques, allowing complex problems to be evaluated easily. LinguisticBelief can be used free of charge on any Windows XP machine. This report documents the use and structure of the LinguisticBelief code, and the deployment package for installation client machines.

In 2005, a group of international decision makers developed a manual process for evaluating terrorist scenarios. That process has been implemented in the approximate reasoning Java software tool, LinguisticBelief, released in FY2007. One purpose of this report is to show the flexibility of the LinguisticBelief tool to automate a custom model developed by others. LinguisticBelief evaluates combinations of linguistic variables using an approximate reasoning rule base. Each variable is comprised of fuzzy sets, and a rule base describes the reasoning on combinations of variables fuzzy sets. Uncertainty is considered and propagated through the rule base using the belief/plausibility measure. This report documents the evaluation and rank-ordering of several example terrorist scenarios for the existing process implemented in our software. LinguisticBelief captures and propagates uncertainty and allows easy development of an expanded, more detailed evaluation, neither of which is feasible using a manual evaluation process. In conclusion, the Linguistic-Belief tool is able to (1) automate an expert-generated reasoning process for the evaluation of the risk of terrorist scenarios, including uncertainty, and (2) quickly evaluate and rank-order scenarios of concern using that process.

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Sandia National Laboratories (Sandia), a U.S. Department of Energy National Laboratory, has over 30 years experience in the assessment of radioactive waste disposal and at the time of this publication is providing assistance internationally in a number of areas relevant to the safety assessment of radioactive waste disposal systems. In countries with small radioactive waste programs, international technology transfer program efforts are often hampered by small budgets, schedule constraints, and a lack of experienced personnel. In an effort to surmount these difficulties, Sandia has developed a system that utilizes a combination of commercially available software codes and existing legacy codes for probabilistic safety assessment modeling that facilitates the technology transfer and maximizes limited available funding. Numerous codes developed and endorsed by the United States Nuclear Regulatory Commission (NRC) and codes developed and maintained by United States Department of Energy are generally available to foreign countries after addressing import/export control and copyright requirements. From a programmatic view, it is easier to utilize existing codes than to develop new codes. From an economic perspective, it is not possible for most countries with small radioactive waste disposal programs to maintain complex software, which meets the rigors of both domestic regulatory requirements and international peer review. Therefore, revitalization of deterministic legacy codes, as well as an adaptation of contemporary deterministic codes, provides a credible and solid computational platform for constructing probabilistic safety assessment models. This document is a reference users guide for the GoldSim/BLT-MS integrated modeling software package developed as part of a cooperative technology transfer project between Sandia National Laboratories and the Institute of Nuclear Energy Research (INER) in Taiwan for the preliminary assessment of several candidate low-level waste repository sites. Breach, Leach, and Transport-Multiple Species (BLT-MS) is a U.S. NRC sponsored code which simulates release and transport of contaminants from a subsurface low-level waste disposal facility. GoldSim is commercially available probabilistic software package that has radionuclide transport capabilities. The following report guides a user through the steps necessary to use the integrated model and presents a successful application of the paradigm of renewing legacy codes for contemporary application.

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The annual program report provides detailed information about all aspects of the SNL/CA Environmental Monitoring Program for a given calendar year. It functions as supporting documentation to the SNL/CA Environmental Management System Program Manual. The 2006 program report describes the activities undertaken during the past year, and activities planned in future years to implement the Environmental Monitoring Program, one of six programs that supports environmental management at SNL/CA.

A detonating explosive in contact or in close proximity with a material can impart an extremely strong impulsive load that nucleates the growth of cracks and voids at multiple sites simultaneously. This paper uses experimental results to show void nucleation and fractures that developed during the impulsive loading of a mild steel plate. Additionally, a numerical simulation that matches the experimental results shows the the progression, amplitude, and interaction of the stress wave as it propagates through the thickness of the plate. Through this simulation, one can see where the fractures might initiate due to large triaxial stresses. Finally, the paper discusses the possible mechanisms that initiate and generate the fracture surfaces found in the mild steel plate experiment.

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Coherent Change Detection (CCD) with Synthetic Aperture Radar (SAR) images is a technique whereby very subtle temporal changes can be discerned in a target scene. However, optimal performance requires carefully matching data collection geometries and adjusting the processing to compensate for imprecision in the collection geometries. Tolerances in the precision of the data collection are discussed, and anecdotal advice is presented for optimum CCD performance. Processing considerations are also discussed.

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The introduction of functional transmembrane proteins into supported bilayer-based biomimetic systems presents a significant challenge for biophysics. Among the various methods for producing supported bilayers, liposomal fusion offers a versatile method for the introduction of membrane proteins into supported bilayers on a variety of substrates. In this study, the properties of protein containing unilamellar phosphocholine lipid bilayers on nanoporous silica microspheres are investigated. The effects of the silica substrate, pore structure, and the substrate curvature on the stability of the membrane and the functionality of the membrane protein are determined. Supported bilayers on porous silica microspheres show a significant increase in surface area on surfaces with structures in excess of 10 nm as well as an overall decrease in stability resulting from increasing pore size and curvature. Comparison of the liposomal and detergent-mediated introduction of purified bacteriorhodopsin (bR) and the human type 3 serotonin receptor (5HT3R) are investigated focusing on the resulting protein function, diffusion, orientation, and incorporation efficiency. In both cases, functional proteins are observed; however, the reconstitution efficiency and orientation selectivity are significantly enhanced through detergent-mediated protein reconstitution. The results of these experiments provide a basis for bulk ionic and fluorescent dye-based compartmentalization assays as well as single-molecule optical and single-channel electrochemical interrogation of transmembrane proteins in a biomimetic platform.

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With the exception of large laboratory devices with very low sensitivities, a neutron spectrometer have not been built for fission neutrons such as those emitted by special nuclear materials (SNM). The goal of this work was to use a technique known as Capture Gated Neutron Spectrometry to develop a solid-state device with this functionality. This required modifications to trans-stilbene, a known solid-state scintillator. To provide a neutron capture signal we added lithium to this material. This unique triggering signal allowed identification of neutrons that lose all of their energy in the detector, eliminating uncertainties that arise due to partial energy depositions. We successfully implemented a capture gated neutron spectrometer and were able to distinguish an SNM like fission spectrum from a spectrum stemming from a benign neutron source.

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Hydrogen storage is a key enabling technology required for attaining a hydrogen-based economy. Fundamental research can reveal the underlying principles controlling hydrogen uptake and release by storage materials, and also aid in characterizing and designing novel storage materials. New ideas for hydrogen storage materials come from exploiting the properties of hydrophobic hydration, which refers to water s ability to stabilize, by its mode of association, specific structures under specific conditions. Although hydrogen was always considered too small to support the formation of solid clathrate hydrate structures, exciting new experiments show that water traps hydrogen molecules at conditions of low temperatures and moderate pressures. Hydrogen release is accomplished by simple warming. While these experiments lend credibility to the idea that water could form an environmentally attractive alternative storage compound for hydrogen fuel, which would advance our nation s goals of attaining a hydrogen-based economy, much work is yet required to understand and realize the full potential of clathrate hydrates for hydrogen storage. Here we undertake theoretical studies of hydrogen in water to establish a firm foundation for predictive work on clathrate hydrate H{sub 2} storage capabilities. Using molecular simulation and statistical mechanical theories based in part on quantum mechanical descriptions of molecular interactions, we characterize the interactions between hydrogen and liquid water in terms of structural and thermodynamic properties. In the process we validate classical force field models of hydrogen in water and discover new features of hydrophobic hydration that impact problems in both energy technology and biology. Finally, we predict hydrogen occupancy in the small and large cages of hydrogen clathrate hydrates, a property unresolved by previous experimental and theoretical work.

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Micro-scale aqueous steam reforming of glucose is suggested as a novel method of H{sub 2} production for micro fuel cells. Compact fuel cell systems are a viable alternative to batteries as a portable electrical power source. Compared with conventional lithium polymer batteries, hydrocarbon powered fuel cells are smaller, weigh less, and have a much higher energy density. The goal of this project is to develop a hydrocarbon powered microfuel processor capable of driving an existing microfuel cell, and this interim report provides a summary of the engineering information for microscale reforming of carbohydrates and the summarizes the work completed as of September 2006. Work on this program will continue. Gas analysis of the gas evolved from glucose breakdown using a quadrupole mass spectrometer is now possible due do significant modifications to the vacuum chamber and to the mass spectrometer electronics. Effective adhesion of Pt/Al{sub 2}O{sub 3} to 316SS microstructured catalyst plates is still under investigation. Electrophoretic and dip coat methods of catalyst deposition have produced coatings with poor adhesion and limited available Pt surface area.

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This report summarizes progress from the Laboratory Directed Research and Development (LDRD) program during fiscal year 2006. In addition to a programmatic and financial overview, the report includes progress reports from 430 individual R&D projects in 17 categories.

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This report describes the capabilities, methodologies, and uses of the Cambio computer application, designed to automatically read and display nuclear spectral data files of any known format in the world and to convert spectral data to one of several commonly used analysis formats. To further assist responders, Cambio incorporates an analysis method based on non-linear fitting techniques found in open literature and implemented in openly published source code in the late 1980s. A brief description is provided of how Cambio works, of what basic formats it can currently read, and how it can be used. Cambio was developed at Sandia National Laboratories and is provided as a free service to assist nuclear emergency response analysts anywhere in the world in the fight against nuclear terrorism.

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