Publications

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The problem of missing data is ubiquitous in domains such as biomedical signal processing, network traffic analysis, bibliometrics, social network analysis, chemometrics, computer vision, and communication networks|all domains in which data collection is subject to occasional errors. Moreover, these data sets can be quite large and have more than two axes of variation, e.g., sender, receiver, time. Many applications in those domains aim to capture the underlying latent structure of the data; in other words, they need to factorize data sets with missing entries. If we cannot address the problem of missing data, many important data sets will be discarded or improperly analyzed. Therefore, we need a robust and scalable approach for factorizing multi-way arrays (i.e., tensors) in the presence of missing data. We focus on one of the most well-known tensor factorizations, CANDECOMP/PARAFAC (CP), and formulate the CP model as a weighted least squares problem that models only the known entries. We develop an algorithm called CP-WOPT (CP Weighted OPTimization) using a first-order optimization approach to solve the weighted least squares problem. Based on extensive numerical experiments, our algorithm is shown to successfully factor tensors with noise and up to 70% missing data. Moreover, our approach is significantly faster than the leading alternative and scales to larger problems. To show the real-world usefulness of CP-WOPT, we illustrate its applicability on a novel EEG (electroencephalogram) application where missing data is frequently encountered due to disconnections of electrodes.

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Wind loading from turbulence and gusts can cause damage in horizontal axis wind turbines. These unsteady loads and the resulting damage initiation and propagation are difficult to predict. Unsteady loads enter at the rotor and are transmitted to the drivetrain. The current generation of wind turbine has drivetrain-mounted vibration and bearing temperature sensors, a nacelle-mounted inertial measurement unit, and a nacelle-mounted anemometer and wind vane. Some advanced wind turbines are also equipped with strain measurements at the root of the rotor. This paper analyzes additional measurements in a rotor blade to investigate the complexity of these unsteady loads. By identifying the spatial distribution, amplitude, and frequency bandwidth of these loads, design improvements could be facilitated to reduce uncertainties in reliability predictions. In addition, dynamic load estimates could be used in the future to control high-bandwidth aerodynamic actuators distributed along the rotor blade to reduce the saturation of slower pitch actuators currently used for wind turbine blades. Local acceleration measurements are made along a rotor blade to infer operational rotor states including deflection and dynamic modal contributions. Previous work has demonstrated that acceleration measurements can be experimentally acquired on an operating wind turbine. Simulations on simplified rotor blades have also been used to demonstrate that mean blade loading can be estimated based on deflection estimates. To successfully apply accelerometers in wind turbine applications for load identification, the spectral and spatial characteristics of each excitation source must be understood so that the total acceleration measurement can be decomposed into contributions from each source. To demonstrate the decomposition of acceleration measurements in conjunction with load estimation methods, a flexible body model has been created with MSC.ADAMS{copyright} The benefit of using a simulation model as opposed to a physical experiment to examine the merits of acceleration-based load identification methods is that models of the structural dynamics and aerodynamics enable one to compare estimates of the deflection and loading with actual values. Realistic wind conditions are applied to the wind turbine and used to estimate the operational displacement and acceleration of the rotor. The per-revolution harmonics dominate the displacement and acceleration response. Turbulent wind produces broadband excitation that includes both the harmonics and modal vibrations, such as the tower modes. Power Spectral Density estimates of the acceleration along the span of the rotor blades indicate that the edge modes may be coupled to the second harmonic.

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We examine several conducting spheres moving through a magnetic field gradient. An analytical approximation is derived and an experiment is conducted to verify the analytical solution. The experiment is simulated as well to produce a numerical result. Both the low and high magnetic Reynolds number regimes are studied. Deformation of the sphere is noted in the high Reynolds number case. It is suggested that this deformation effect could be useful for designing or enhancing present protection systems against space debris.

Meaningful computational investigations of many solid mechanics problems require accurate characterization of material behavior through failure. A recent approach to fracture modeling has combined the partition of unity finite element method (PUFEM) with cohesive zone models. Extension of the PUFEM to address crack propagation is often referred to as the extended finite element method (XFEM). In the PUFEM, the displacement field is enriched to improve the local approximation. Most XFEM studies have used simplified enrichment functions (e.g., generalized Heaviside functions) to represent the strong discontinuity but have lacked an analytical basis to represent the displacement gradients in the vicinity of the cohesive crack. As such, the mesh had to be sufficiently fine for the FEM basis functions to capture these gradients.In this study enrichment functions based upon two analytical investigations of the cohesive crack problem are examined. These functions have the potential of representing displacement gradients in the vicinity of the cohesive crack with a relatively coarse mesh and allow the crack to incrementally advance across each element. Key aspects of the corresponding numerical formulation are summarized. Analysis results for simple model problems are presented to evaluate if quasi-static crack propagation can be accurately followed with the proposed formulation. A standard finite element solution with interface elements is used to provide the accurate reference solution, so the model problems are limited to a straight, mode I crack in plane stress. Except for the cohesive zone, the material model for the problems is homogenous, isotropic linear elasticity. The effects of mesh refinement, mesh orientation, and enrichment schemes that enrich a larger region around the cohesive crack are considered in the study. Propagation of the cohesive zone tip and crack tip, time variation of the cohesive zone length, and crack profiles are presented. The analysis results indicate that the enrichment functions based upon the asymptotic solutions can accurately track the cohesive crack propagation independent of mesh orientation. Example problems incorporating enrichment functions for mode II kinematics are also presented. The results yield acceptable crack paths compared with experimental studies. The applicability of the enrichment functions to problems with anisotropy, large strains, and inelasticity is the subject of ongoing studies. Preliminary results for a contrived orthotropic elastic material reflect a decrease in accuracy with increased orthotropy but do not preclude their application to this class of problems.

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Even after decades of research, Li-ion cells still lack thermal stability. A number of approaches, including adding fire retardants or fluoro compounds to the electrolyte to mitigate fire, have been investigated. These additives improved the thermal stability of the cells (only marginally) but not enough for use in transportation applications. Recent investigations indicate that hydrofluoro-ethers are promising as nonflammable additives1. We describe here the results of our studies on electrolytes containing the hydrofluoro-ethers in cells fabricated at Sandia. In particular, we are investigating two solvents as nonflammable additives. These are: (1) 2-trifluoromethyl-3-methoxyperfluoropentane {l_brace}TMMP{r_brace} and (2) 2-trifluoro-2-fluoro-3-difluoropropoxy-3-difluoro-4-fluoro-5-trifluoropentane {l_brace}TPTP{r_brace}. These electrolytes not only have good thermal stability compared to the conventional electrolytes but respectable ionic conductivity. Sandia made 18650 cells successfully completed the formational cycle. The impedance behavior is typical of Li-ion cells.

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The total peak radiated power of the Department of Energy Mark II container tag was measured in the electromagnetic reverberation chamber facility at Sandia National Laboratories. The tag's radio frequency content was also evaluated for possible emissions outside the intentional transmit frequency band. No spurious emissions of any significance were found, and the radiated power conformed to the manufacturer's specifications.

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This talk discusses the unique demands that informatics applications, particularly graph-theoretic applications, place on computer systems. These applications tend to pose significant data movement challenges for conventional systems. Worse, underlying technology trends are moving computers to cost-driven optimization points that exacerbate the problem. The X-caliber architecture is an economically viable counter-example to conventional architectures based on the integration of innovative technologies that support the data movement requirements of large-scale informatics applications. This talk will discuss the technology drivers and architectural features of the platform, and present analysis showing the benefits for informatics applications, as well as our traditional science and engineering HPC applications.

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Multiscale multiphysics problems arise in a host of application areas of significant relevance to DOE, including electrical storage systems (membranes and electrodes in fuel cells, batteries, and ultracapacitors), water surety, chemical analysis and detection systems, and surface catalysis. Multiscale methods aim to provide detailed physical insight into these complex systems by incorporating coupled effects of relevant phenomena on all scales. However, many sources of uncertainty and modeling inaccuracies hamper the predictive fidelity of multiscale multiphysics simulations. These include parametric and model uncertainties in the models on all scales, and errors associated with coupling, or information transfer, across scales/physics. This presentation introduces our work on the development of uncertainty quantification methods for spatially decomposed atomistic-to-continuum (A2C) multiscale simulations. The key thrusts of this research effort are: inference of uncertain parameters or observables from experimental or simulation data; propagation of uncertainty through particle models; propagation of uncertainty through continuum models; propagation of information and uncertainty across model/scale interfaces; and numerical and computational analysis and control. To enable the bidirectional coupling between the atomistic and continuum simulations, a general formulation has been developed for the characterization of sampling noise due to intrinsic variability in particle simulations, and for the propagation of both this sampling noise and parametric uncertainties through coupled A2C multiscale simulations. Simplified tests of noise quantification in particle computations are conducted through Bayesian inference of diffusion rates in an idealized isothermal binary material system. A proof of concept is finally presented based on application of the present formulation to the propagation of uncertainties in a model plane Couette flow, where the near wall region is handled with molecular dynamics while the bulk region is handled with continuum methods.

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There is considerable interest in achieving a 1000 fold increase in supercomputing power in the next decade, but the challenges are formidable. In this paper, the authors discuss some of the driving science and security applications that require Exascale computing (a million, trillion operations per second). Key architectural challenges include power, memory, interconnection networks and resilience. The paper summarizes ongoing research aimed at overcoming these hurdles. Topics of interest are architecture aware and scalable algorithms, system simulation, 3D integration, new approaches to system-directed resilience and new benchmarks. Although significant progress is being made, a broader international program is needed.

An electromagnetic analysis is performed on the ITER shield modules under different plasma-disruption scenarios using the OPERA-3d software. The models considered include the baseline design as provided by the International Organization and an enhanced design that includes the more realistic geometrical features of a shield module. The modeling procedure is explained, electromagnetic torques are presented, and results of the modeling are discussed. © 2010 IEEE.

We use low-energy electron microscopy to investigate how graphene is removed from Ru(0001) and Ir(111) by reaction with oxygen. We find two mechanisms on Ru(0001). At short times, oxygen reacts with carbon monomers on the surrounding Ru surface, decreasing their concentration below the equilibrium value. This undersaturation causes a flux of carbon from graphene to the monomer gas. In this initial mechanism, graphene is etched at a rate that is given precisely by the same nonlinear dependence on carbon monomer concentration that governs growth. Thus, during both growth and etching, carbon attaches and detaches to graphene as clusters of several carbon atoms. At later times, etching accelerates. We present evidence that this process involves intercalated oxygen, which destabilizes graphene. On Ir, this mechanism creates observable holes. It also occurs mostly quickly near wrinkles in the graphene islands, depends on the orientation of the graphene with respect to the Ir substrate, and, in contrast to the first mechanism, can increase the density of carbon monomers. We also observe that both layers of bilayer graphene islands on Ir etch together, not sequentially. © 2010 American Chemical Society.

Control of the polarization fields is the most important parameter in designing III-nitride thin-film devices, and herein we show that the polarization fields may be equally, if not more, important in devising III-nitride nanowire devices. One common approach to produce III-nitride nanowires is via a vaporliquidsolid approach that, in general, yields nanowires with the major (growth) axis in the (11̄20) direction. The cross section of this wire is an isosceles triangle with two {1̄101} facets and one {0001} facet. In this work, we analyze the polarization fields that arise in two distinct sets of crystal planes that can manifest in this triangular nanowire geometry: (0001), (1̄10̄1), (̄110̄ 1) or (000̄1), (1̄101), (̄1101). Calculations show that the polarization field at the {0001} facet is much larger than at the two opposing {1̄101} facets, although the sign of the field at each facet has a complicated dependence on the orientation and structure of the nanowire. An undoped nanowire transistor was fabricated that displayed p-type operation based solely on polarization-induced hole carriers at the (000̄1) AlGaN/GaN interface, consistent with our field calculations. © 2010 IOP Publishing Ltd.

We present a material frame formulation analogous to the spatial frame formulation developed by Hardy, whereby expressions for continuum mechanical variables such as stress and heat flux are derived from atomic-scale quantities intrinsic to molecular simulation. This formulation is ideally suited for developing an atomistic-to-continuum correspondence for solid mechanics problems. We derive expressions for the first Piola-Kirchhoff (P-K) stress tensor and the material frame heat flux vector directly from the momentum and energy balances using localization functions in a reference configuration. The resulting P-K stress tensor, unlike the Cauchy expression, has no explicit kinetic contribution. The referential heat flux vector likewise lacks the kinetic contribution appearing in its spatial frame counterpart. Using a proof for a special case and molecular dynamics simulations, we show that our P-K stress expression nonetheless represents a full measure of stress that is consistent with both the system virial and the Cauchy stress expression developed by Hardy. We also present an expanded formulation to define continuum variables from micromorphic continuum theory, which is suitable for the analysis of materials represented by directional bonding at the atomic scale. © 2009 Elsevier Inc.

The shape-memory polymer performance of urethane foams compressed under a variety of conditions was characterized. The foams were water-blown thermosets with a closed-cell structure and ranged in density from about 0.25 to 0.75 g/cm3. Compressive deformations were carried out over a range of strain levels, temperatures, and lateral constraints. Recovery stresses measured between fixed platens were as high as 4 MPa. Recovery strains, measured against loads up to 0.13 MPa, demonstrated the effects of various parameters. The results suggest that compression near the foam glass-transition temperature provided optimal performance. Foams with densities of about 0.5 g/cc and compressed 50% provided a useful balance (time, strain, and load) in the recovery performance. © 2009 Wiley Periodicals, Inc.

Sometimes a larger dataset needs to be reduced to just a few points, and it is desirable that these points be representative of the whole dataset. If the future uses of these points are not fully specified in advance, standard decision-theoretic approaches will not work. We present here methodology for choosing a small representative sample based on a mixture modeling approach. © 2010 Springer Science+Business Media, LLC.

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Predicting the response of energetic materials during accidents, such as fire, is important for high consequence safety analysis. We hypothesize that responses of ener-getic materials before and after ignition depend on factors that cause thermal and chemi-cal damage. We have previously correlated violence from PETN to the extent of decom-position at ignition, determined as the time when the maximum Damkoehler number ex-ceeds a threshold value. We seek to understand if our method of violence correlation ap-plies universally to other explosive starting with RDX.

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The image created in reflected light DIC can often be interpreted as a true three-dimensional representation of the surface geometry, provided a clear distinction can be realized between raised and lowered regions in the specimen. It may be helpful if our definition of saliency embraces work on the human visual system (HVS) as well as the more abstract work on saliency, as it is certain that understanding by humans will always stand between recording of a useful signal from all manner of sensors and so-called actionable intelligence. A DARPA/DSO program lays down this requirement in a current program (Kruse 2010): The vision for the Neurotechnology for Intelligence Analysts (NIA) Program is to revolutionize the way that analysts handle intelligence imagery, increasing both the throughput of imagery to the analyst and overall accuracy of the assessments. Current computer-based target detection capabilities cannot process vast volumes of imagery with the speed, flexibility, and precision of the human visual system.

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The generation of all-hexahedral finite element meshes has been an area of ongoing research for the past two decades and remains an open problem. Unconstrained plastering is a new method for generating all-hexahedral finite element meshes on arbitrary volumetric geometries. Starting from an unmeshed volume boundary, unconstrained plastering generates the interior mesh topology without the constraints of a pre-defined boundary mesh. Using advancing fronts, unconstrained plastering forms partially defined hexahedral dual sheets by decomposing the geometry into simple shapes, each of which can be meshed with simple meshing primitives. By breaking from the tradition of previous advancing-front algorithms, which start from pre-meshed boundary surfaces, unconstrained plastering demonstrates that for the tested geometries, high quality, boundary aligned, orientation insensitive, all-hexahedral meshes can be generated automatically without pre-meshing the boundary. Examples are given for meshes from both solid mechanics and geotechnical applications.

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The objective of this project is to investigate the complex fracture of ice and understand its role within larger ice sheet simulations and global climate change. At the present time, ice fracture is not explicitly considered within ice sheet models due in part to large computational costs associated with the accurate modeling of this complex phenomena. However, fracture not only plays an extremely important role in regional behavior but also influences ice dynamics over much larger zones in ways that are currently not well understood. Dramatic illustrations of fracture-induced phenomena most notably include the recent collapse of ice shelves in Antarctica (e.g. partial collapse of the Wilkins shelf in March of 2008 and the diminishing extent of the Larsen B shelf from 1998 to 2002). Other fracture examples include ice calving (fracture of icebergs) which is presently approximated in simplistic ways within ice sheet models, and the draining of supraglacial lakes through a complex network of cracks, a so called ice sheet plumbing system, that is believed to cause accelerated ice sheet flows due essentially to lubrication of the contact surface with the ground. These dramatic changes are emblematic of the ongoing change in the Earth's polar regions and highlight the important role of fracturing ice. To model ice fracture, a simulation capability will be designed centered around extended finite elements and solved by specialized multigrid methods on parallel computers. In addition, appropriate dynamic load balancing techniques will be employed to ensure an approximate equal amount of work for each processor.

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Past experimental efforts to improve CZT crystals for gamma spectrometer applications have been focused on reducing micron-scale defects such as tellurium inclusions and precipitates. While these micron-scale defects are important, experiments have shown that the micron-scale variations in transport can be caused by the formation and aggregation of atomic-scale defects such as dislocations and point defect clusters. Moreover, dislocation cells have been found to act as nucleation sites that cause the formation of large precipitates. To better solve the uniformity problem of CZT, atomic-scale defects must be understood and controlled. To this end, we have begun to develop an atomistic model that can be used to reveal the effects of small-scale defects and to guide experiments for reducing both atomic- and micron-scale (tellurium inclusions and precipitates) defects. Our model will be based upon a bond order potential (BOP) to enable large-scale molecular dynamics simulations of material structures at a high-fidelity level that was not possible with alternative methods. To establish how BOP improves over existing approaches, we report here our recent work on the assessment of two representative literature CdTe interatomic potentials that are currently widely used: the Stillinger-Weber (SW) potential and the Tersoff-Rockett (TR) potential. Careful examinations of phases, defects, and surfaces of the CdTe system were performed. We began our study by using both potentials to evaluate the lattice constants and cohesive energies of various Cd, Te, and CdTe phases including dimer, trimer, chain, square, rhomboid, tetrahedron, diamond-cubic (dc), simple-cubic (sc), body-centered-cubic (bcc), face-centered cubic (fcc), hexagonal-close-packed (hcp), graphite-sheet, A8, zinc-blende (zb), wurtzite (wz), NaCl, CsCl, etc. We then compared the results with our calculations using the density functional theory (DFT) quantum mechanical method. We also evaluated the suitability of the two potentials to predict the surface reconstructions and surface energies, various defect configurations and defect energies (interstitials and voids), elastic constants, and melting temperatures of different phases. We found that both potentials predicted incorrect energy trends as compared with those predicted by the DFT method. Most seriously, both potentials predicted incorrect lowest energy phases. These studies clearly showed that the existing potentials are not sufficient for correctly predicting the charge transport properties of CdTe demonstrating the need for a new potential. We anticipate that our BOP method will overcome this problem and will accelerate the discovery of a synthesis approach to produce improved CZT crystals.

The development of more reliable scintillator materials can significantly advance the gamma-ray detection technology. Scintillator materials such as lanthanum halides (e.g., LaBr{sub 3}, CsBr{sub 3}), elpasolites (e.g., Cs{sub 2}LiLaBr{sub 6}, Cs{sub 2}NaLaBr{sub 6}, and Cs{sub 2}LiLaI{sub 6}), and alkali halides (e.g., CsI, NaI) are extremely brittle. The fracture of the materials is often a problem causing the failure of the devices. Lanthanum halides typically have a hexagonal crystal structure. These materials have highly anisotropic thermal and mechanical properties, and therefore they are likely to fracture under cyclic thermal and mechanical loading conditions. For example, fracture of lanthanum halides is known to occur in the field. Fracture during synthesis also complicates the growth of large lanthanum halide single crystals needed for sensitive radiation detection, and accounts for the high production cost of these materials. Elpasolites can have both cubic and non-cubic crystal structures depending on the constituent elements and composition of the compounds. This provides an opportunity to design cubic elpasolites with more isotropic properties and therefore improved mechanical performances. However, the design of an optimized cubic elpasolite crystal remains elusive because there is a tremendous number of possible elpasolites and the design criterion for cubic crystals is not clear. Alkali halides have cubic crystal structures. Consequently, large CsI and NaI crystals have been grown and used in devices. However, these materials suffer from an aging problem, i.e., the properties decay rapidly over time especially under harsh environment. Unfortunately, the fundamental mechanisms of this aging have not been understood and the path to improve the alkali halide-based scintillators is not developed. Clearly, improved scintillator materials can be achieved via strengthened/toughened lanthanum halides, optimized cubic elpasolites, or new alkali halide-based crystals that are more resistant to aging. Without a fundamental understanding of the atomic origins of the mechanical and the thermodynamic properties of materials, past experimental efforts to develop improved scintillator materials have been prolonged. Here we report our recent progress on the development of atomistic models that can be used to accelerate the discovery of new scintillator materials with improved properties. First, we have developed a novel embedded-ion method interatomic potential approach that analytically addresses the variable charge interactions between atoms in ionic compound material systems. Based on this potential, molecular dynamics simulations have been used to study the mechanical properties of LaBr3 including slip systems, dislocation core structures, and material strength. We have also developed an atomistic model that can already be used to predict crystal structures and to derive crystal stability rules for alkali halides. This model is under further development for prediction of crystal structures of elpasolites. These efforts will facilitate the design of better scintillator materials.

The ductile failure in metals has long been associated with void nucleation, growth and coalescence. Many micromechanics-based damage models were developed to study the effects of the voids sizes, shape and orientation to the nucleation, growth and coalescence of voids. However, the experimental methods to quantitatively validate these models were lacking. This paper is aimed to experimentally investigate at the microscale and nanoscale the effects of the shapes, sizes, orientation and density to the nucleation, growth and coalescence of voids and their relation to the ductility of the metal. In this work, notched tensile specimens with various radii were designed along different orientations. These specimens were tensile loaded up to different percentage of ultimate failure strain. The deformed specimens were then sectioned both along and perpendicular to the loading direction to microscopically study the voids size, shape and density. On the other hand, microtensile specimens were made out of these already deformed specimens. Using the advanced imaging capabilities of AFM and SEM combined with in-situ loading, the growth and coalescence of voids were in-situ studied at the microscale and nanoscale.

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Deformation bands in high porosity sandstone are an important geological feature for geologists and petroleum engineers; however, their formation is not fully understood. Axisymmetric compression, the common test for this material, is not sufficient to fully evaluate localization criteria. This study seeks to investigate the influence of the second principal stress on the failure and the formation of deformation bands in Castlegate sandstone. Experimental results from tests run in the axisymmetric compression stress state, as well as a stress state between axisymmetric compression and pure shear will be presented. Samples are tested using a custom triaxial testing rig at Sandia National Laboratories capable of applying stresses up to 400 MPa. Acoustic emissions are used to locate deformation bands should they not be visible on the specimen exterior. It is suspected that the second invariant of stress has a strong contribution to the failure mode and band formation. These results could have significant bearing on petroleum extraction as well as carbon dioxide sequestration.

We have developed algorithms to automatically learn a detection map of a deployed sensor field for a virtual presence and extended defense (VPED) system without apriori knowledge of the local terrain. The VPED system is an unattended network of sensor pods, with each pod containing acoustic and seismic sensors. Each pod has the ability to detect and classify moving targets at a limited range. By using a network of pods we can form a virtual perimeter with each pod responsible for a certain section of the perimeter. The site's geography and soil conditions can affect the detection performance of the pods. Thus, a network in the field may not have the same performance as a network designed in the lab. To solve this problem we automatically estimate a network's detection performance as it is being installed at a site by a mobile deployment unit (MDU). The MDU will wear a GPS unit, so the system not only knows when it can detect the MDU, but also the MDU's location. In this paper, we demonstrate how to handle anisotropic sensor-configurations, geography, and soil conditions.

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In this paper we will demonstrate that the computational effort of FWI can be reduced significantly by applying it to data formed by encoding and summing source gathers, if the encoding of the sources is changed between iterations. Changing the encoding between iterations changes the crosstalk noise caused by the summation of the sources. Thus, the source crosstalk-noise stacks out of the inverted earth model, allowing summation of a large number of encoded sources. We call this method encoded simultaneous-source FWI (ESSFWI).

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The U.S. Department of Energy (DOE) provides scientific infrastructure and data archives to the international Arctic research community through a national user facility, the ARM Climate Research Facility, located on the North Slope of Alaska. The ARM sites at Barrow and Atqasuk, Alaska have been collecting and archiving atmospheric data for more than 10 years. These data have been used for scientific investigation as well as remote sensing validations. Funding from the Recovery Act (American Recovery and Reinvestment Act of 2009) will be used to install new instruments and upgrade existing instruments at the North Slope sites. These instruments include: scanning precipitation radar; scanning cloud radar; automatic balloon launcher; high spectral resolution lidar; eddy correlation flux systems; and upgraded ceilometer, AERI, micropulse lidar, and millimeter cloud radar. Information on these planned additions and upgrades will be provided in our poster. An update on activities planned at Oliktok Point will also be provided.

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The objective of this Standard is the specification of a verification and validation approach that quantifies the degree of accuracy inferred from the comparison of solution and data for a specified variable at a specified validation point. The approach uses the concepts from experimental uncertainty analysis to consider the errors and uncertainties in both the solution and the data. The scope of this Standard is the quantification of the degree of accuracy of simulation of specified validation variables at a specified validation point for cases in which the conditions of the actual experiment are simulated. Consideration of solution accuracy at points within a domain other than the validation points, for example interpolation/extrapolation in a domain of validation, is a matter of engineering judgment specific to each family of problems and is beyond the scope of this Standard.

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The purpose of this work is to improve detection methods that can reliably identify special nuclear material (SNM). One method that can be used to identify special nuclear material is neutron multiplicity analysis. This method detects multiple time-correlated neutrons released from a fission event in the SNM. This work investigates the ability of the software code MCNP-PoliMi to simulate neutron multiplicity measurements from a highly moderated SNM source. A measurement of a 4.5-kg alpha-phase metal plutonium sphere surrounded by up to 6 inches of polyethylene shells has recently been performed by Sandia National Laboratories personnel at the Nevada Test Site. A post-processing code was developed to account for dead-time effects within the detector and to determine the neutron multiplicity distributions for various time intervals. With the distributions calculated, the Feynman-Y can be determined. The Feynman-Y is a metric that measures the level of correlation present in a sample. At this time MCNP-PoliMi is able predict the Feynman-Y within 10% of the measured value.

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This presentation discusses the following topics: (1) Red Sky Background; (2) 3D Torus Interconnect Concepts; (3) Difficulties of Torus in IB; (4) New Routing Code for IB a 3D Torus; (5) Red Sky 3D Torus Implementation; and (6) Managing a Large IB Machine. Computing at Sandia: (1) Capability Computing - Designed for scaling of single large runs, Usually proprietary for maximum performance, and Red Storm is Sandia's current capability machine; (2) Capacity Computing - Computing for the masses, 100s of jobs and 100s of users, Extreme reliability required, Flexibility for changing workload, Thunderbird will be decommissioned this quarter, Red Sky is our future capacity computing platform, and Red Mesa machine for National Renewable Energy Lab. Red Sky main themes are: (1) Cheaper - 5X capacity of Tbird at 2/3 the cost, Substantially cheaper per flop than our last large capacity machine purchase; (2) Leaner - Lower operational costs, Three security environments via modular fabric, Expandable, upgradeable, extensible, and Designed for 6yr. life cycle; and (3) Greener - 15% less power-1/6th power per flop, 40% less water-5M gallons saved annually, 10X better cooling efficiency, and 4x denser footprint.

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The readout of a solid state qubit often relies on single charge sensitive electrometry. However the combination of fast and accurate measurements is non trivial due to large RC time constants due to the electrometers resistance and shunt capacitance from wires between the cold stage and room temperature. Currently fast sensitive measurements are accomplished through rf reflectrometry. I will present an alternative single charge readout technique based on cryogenic CMOS circuits in hopes to improve speed, signal-to-noise, power consumption and simplicity in implementation. The readout circuit is based on a current comparator where changes in current from an electrometer will trigger a digital output. These circuits were fabricated using Sandia's 0.35 {micro}m CMOS foundry process. Initial measurements of comparators with an addition a current amplifier have displayed current sensitivities of < 1nA at 4.2K, switching speeds up to {approx}120ns, while consuming {approx}10 {micro}W. I will also discuss an investigation of noise characterization of our CMOS process in hopes to obtain a better understanding of the ultimate limit in signal to noise performance.

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Constructing high-fidelity control pulses that are robust to control and system/environment fluctuations is a crucial objective for quantum information processing (QIP). We combine dynamical decoupling (DD) with optimal control (OC) to identify control pulses that achieve this objective numerically. Previous DD work has shown that general errors up to (but not including) third order can be removed from {pi}- and {pi}/2-pulses without concatenation. By systematically integrating DD and OC, we are able to increase pulse fidelity beyond this limit. Our hybrid method of quantum control incorporates a newly-developed algorithm for robust OC, providing a nested DD-OC approach to generate robust controls. Motivated by solid-state QIP, we also incorporate relevant experimental constraints into this DD-OC formalism. To demonstrate the advantage of our approach, the resulting quantum controls are compared to previous DD results in open and uncertain model systems.

Growth of high quality graphene films on SiC is regarded as one of the more viable pathways toward graphene-based electronics. Graphitic films form on SiC at elevated temperature because of preferential sublimation of Si. Little is known, however, about the atomistic processes of interrelated SiC decomposition and graphene growth. We have observed the formation of graphene on SiC by Si sublimation in an Ar atmosphere using low energy electron microscopy, scanning tunneling microcopy and atomic force microscopy. This work reveals that the growth mechanism depends strongly on the initial surface morphology, and that carbon diffusion governs the spatial relationship between SiC decomposition and graphene growth. Isolated bilayer SiC steps generate narrow ribbons of graphene, whereas triple bilayer steps allow large graphene sheets to grow by step flow. We demonstrate how graphene quality can be improved by controlling the initial surface morphology specifically by avoiding the instabilities inherent in diffusion-limited growth.

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Establishing the atomic structure and composition of interfaces in thermoelectric materials is important to understanding how these defects mediate thermal and electronic transport. Here, we discuss our experimental observations and theoretical calculations of the Bi{sub 2}Te{sub 3} (0001) basal twin in nanocrystalline Bi{sub 2}Te{sub 3}. This interface is important both because it is common in tetradymite-structured thermoelectric compounds and because it serves as a useful model system for more complex interfaces. Macroscopically, the (0001) twin corresponds to a 180 rotation of the crystal about the [0001] axis, which reverses the stacking of the basal planes. The basal planes of Bi{sub 2}Te{sub 3} are arranged in 5-plane groupings of alternating Bi and Te layers. Microscopically, one envisions three possible interface terminations: at the Te layer in the middle of the 5-layer packet, at a Bi layer, or at the Te-double layer at the junction of the 5-layer packet. Using aberration-corrected HAADF-STEM imaging, we have established that the twin boundary terminates at the Te-double layer. This result is consistent with ab initio calculations, which predict that the lowest energy for the three candidate structures is for this termination.

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Electrons on the surface of superfluid helium have extremely high mobilities and long predicted spin coherence times, making them ideal mobile qubits. Previous work has shown that electrons localized in helium filled channels can be reliably transported between multiple underlying gates. Silicon chips have been designed, fabricated, and post processed by reactive ion etching to leverage the large scale integration capabilities of silicon technology. These chips, which serve as substrates for the electrons on helium research, utilize silicon CMOS for on-chip signal amplification and multiplexing and the uppermost metal layers for defining the helium channels and applying electrical potentials for moving the electrons. We will discuss experimental results for on-chip circuitry and clocked electron transport along etched channels.

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A light beam induced current (LBIC) measurement is a non-destructive technique that produces a spatial graphical representation of current response in photovoltaic cells with respect to position when stimulated by a light beam. Generally, a laser beam is used for these measurements because the spot size can be made very small, on the order of microns, and very precise measurements can be made. Sandia National Laboratories Photovoltaic System Evaluation Laboratory (PSEL) uses its LBIC measurement technique to characterize single junction mono-crystalline and multi-crystalline solar cells ranging from miniature to conventional sizes. Sandia has modified the already valuable LBIC technique to enable multi-junction PV cells to be characterized.

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Nanoporous metallic particles are of great interest for a range of applications including catalysis, gas storage, and electrical energy storage. In particular, recent work has shown that bulk powders of porous palladium can be synthesized in a scalable fashion. This material has pore sizes in the 2-5 nm range and has promise for use in hydrogen storage applications. However, because of the small pore size such materials are very susceptible to morphological evolution during aging, especially at elevated temperatures, leading to degradation of their storage properties. To better understand and predict the phenomena at work in nanoporous metal aging, we have developed a kinetic Monte Carlo (kMC) model for the simulation of atomic diffusion in a Pd lattice. The model is implemented in Sandia's parallelized kMC code SPPARKS. SPPARKS utilizes a spatial decomposition parallelization scheme, allowing large-scale simulations including millions of atoms. The diffusion model includes single-atom hops as well as Schwoebel barrier events that mimic concerted atom motions involving multiple lattice sites. Our simulations show that for statistically homogeneous nanoporous networks, coarsening at elevated temperature as measured by the surface area can be described by a scaling law that closely follows the L {approx} {sup 1/4} scaling predicted by continuum surface diffusion theory. This scaling holds despite the presence of surface faceting due to our simulations being run at temperatures below the roughening temperature of the material. Sensitivities of the rate of coarsening, the scaling exponent, and the amount of surface faceting to model parameters including temperature and event activation rates are explored. Because of the large spatial scales attainable in our computations, we are able to simulate nanoporous particle geometries similar to those synthesized in the laboratory, and compare directly to material aging experiments including porosimetry measurements and TEM images of particles.

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JMP and design of experiments (DOE) have been successfully applied to security system technologies from sensors to communication and display systems. In all cases, the technologies have been complex enough to warrant the need for a statistical determination of significant factors and/or the generation of predictive models. For the sensors, it was the task of calibrating a fiber optic intrusion detection sensor (FOIDS) with 32 adjustable settings. In addition to the numerous settings, the FOIDS also had two software processors for detecting different types of alarms. The problem was made more complex when the different types of alarms occurred on the wrong processors, causing nuisance alarms. JMP's ability to optimize several predictive models simultaneously with JMP's Prediction Profiler flash files was an important factor in producing field solutions. For the Communications and Display testbed system, numerous hardware and software network components had been integrated to build a functional system. Although the components of the system had been tested individually, the system's performance could not be piecewise evaluated. Through the application of JMP's design of experiments and data mining capabilities, it was possible to test some of the factors affecting the system's performance and to differentiate between some of the software and hardware contributors. This paper will discuss design of experiments and the JMP tools applied to the solutions for both security systems.

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Significant progress has been made over the last few years in understanding properties of matter subject to strong shocks and other extreme conditions. High-accuracy multi-Mbar experiments and first-principles theoretical studies together provide detailed insights into the physics and chemistry of high energy-density matter. While comprehensive advances have been made for pure elements like deuterium, helium, and carbon, progress has been slower for equally important, albeit more challenging, materials like molecular crystals, polymers, and foams. Hydrocarbon based polymer foams are common materials and in particular they are used in designing shock- and inertial confinement fusion experiments. Depending on their initial density, foams shock to relatively higher pressure and temperature compared to shocked dense polymers/plastics. As foams and polymers are shocked, they exhibit both structural and chemical transitions. We will present experimental and theoretical results for shocked polymers in the Mbar regime. By shock impact of magnetically launched flyer plates on poly(4-methyl-1-pentene) foams, we create multi-Mbar pressures in a dense plasma mixture of hydrogen, carbon, at temperatures of several eV. Concurrently with executing experiments, we analyze the system by multi-scale simulations, from density functional theory to continuum magneto-hydrodynamics simulations. In particular, density functional theory (DFT) molecular dynamics (MD) and classical MD simulations of the principal shock Hugoniot will be presented in detail for two hydrocarbon polymers: polyethylene (PE) and poly(4-methyl-1-pentene) (PMP).

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The political dynamics associated with an election are typically a function of the interplay between political leaders and voters, as well as endogenous and exogenous factors that impact the perceptions and goals of the electorate. This paper describes an effort by Sandia National Laboratories to model the attitudes and behaviors of various political groups along with that population's primary influencers, such as government leaders. To accomplish this, Sandia National Laboratories is creating a hybrid system dynamics-cognitive model to simulate systems- and individual-level political dynamics in a hypothetical society. The model is based on well-established psychological theory, applied to both individuals and groups within the modeled society. Confidence management processes are being incorporated into the model design process to increase the utility of the tool and assess its performance. This project will enhance understanding of how political dynamics are determined in democratic society.

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The Office of Nuclear Regulatory Research (RES) at the US Nuclear Regulatory Commission (USNRC) is sponsoring work in response to a Staff Requirements Memorandum (SRM) directing an effort to establish a single human reliability analysis (HRA) method for the agency or guidance for the use of multiple methods. As part of this effort an attempt to develop a comprehensive HRA qualitative approach is being pursued. This paper presents a draft of the method's middle layer, a part of the qualitative analysis phase that links failure mechanisms to performance shaping factors. Starting with a Crew Response Tree (CRT) that has identified human failure events, analysts identify potential failure mechanisms using the mid-layer model. The mid-layer model presented in this paper traces the identification of the failure mechanisms using the Information-Diagnosis/Decision-Action (IDA) model and cognitive models from the psychological literature. Each failure mechanism is grouped according to a phase of IDA. Under each phase of IDA, the cognitive models help identify the relevant performance shaping factors for the failure mechanism. The use of IDA and cognitive models can be traced through fault trees, which provide a detailed complement to the CRT.

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A low-temperature upturn of the Coulomb drag resistivity {rho}{sub D} measured in undoped electron-hole bilayer devices, possibly manifesting from formation of a superfluid condensate or density modulated state, was recently observed. Here the effects of perpendicular and parallel magnetic fields on the drag upturn are examined. Measurements of {rho}{sub D} and drive layer resistivity {rho}{sub xx-e} as a function of temperature and magnetic field in two uEHBL devices are presented. In B{sub {perpendicular}}, the drag upturn was enhanced as the field increased up to roughly .2 T, beyond which oscillations in {rho}{sub D} and {rho}{sub xx-e}, reflecting Landau level formation, begin appearing. A small phase offset between those oscillations, which decreased at higher fields and temperatures, was also observed. In B{sub {parallel}}, the drag upturn magnitude diminished as the field increased. Above the upturn regime, both {rho}{sub D} and {rho}{sub xx-e} were enhanced by B{sub {parallel}}, the latter via decreased screening of the uniform background impurities.

Silicon is an ideal system for investigating single electron or isolated donor spins for quantum computation, due to long spin coherence times. Enhancement mode strained-silicon/silicon germanium (sSi/SiGe) devices would offer an as-yet untried path toward electron or electron/donor quantum dot systems. Thin, undoped SiGe dielectrics allow tight electrostatic confinement, as well as potential Lande g-factor engineered spin manipulation. In this talk we summarize recent progress toward sSi/SiGe enhancement mode devices on sSi on insulator, including characterization with X-ray diffraction and atomic force microscopy, as well as challenges faced and progress on integration of either top-down and bottom-up donor placement approaches in a sSi/SiGe enhancement mode structure.

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The principal design drivers in the certification of wind turbine blades are ultimate strength, fatigue resistance, adequate tip-tower clearance, and buckling resistance. Buckling resistance is typically strongly correlated to both ultimate strength and fatigue resistance. A composite shell with spar caps forms the airfoil shape of a blade and reinforcing shear webs are placed inside the blade to stiffen the blade in the flap-wise direction. The spar caps are dimensioned and the shear webs are placed so as to add stiffness to unsupported panel regions and reduce their length. The panels are not the major flap-wise load carrying element of a blade; however, they must be designed carefully to avoid buckling while minimizing blade weight. Typically, buckling resistance is evaluated by consideration of the load-deflection behavior of a blade using finite element analysis (FEA) or full-scale static testing of blades under a simulated extreme loading condition. The focus of this paper is on the use of experimental modal analysis to measure localized resonances of the blade panels. It can be shown that the resonant behavior of these panels can also provide a means to evaluate buckling resistance by means of analytical or experimental modal analysis. Further, panel resonances have use in structural health monitoring by observing changes in modal parameters associated with panel resonances, and use in improving panel laminate model parameters by correlation with test data. In recent modal testing of wind turbine blades, a set of panel modes were measured. This paper will report on the findings of these tests and accompanying numerical and analytical modeling efforts aimed at investigating the potential uses of panel resonances for blade evaluation, health monitoring, and design.

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When elastic-plastic materials, such as metals, are subjected to moderately high strain rates or dynamic loadings, the plastic stress wave trails behind the elastic wave because of its slower wave speed. Due to the inherent time-dependent nature of the plastic deformation, the elastic precursor generally loads the material to a metastable elastic state at a stres level that is higher than the static strength of the material. This metastable state gradually relaxes to the equilibrium state and the relaxation results in the so-called precursor decay. In a recent work by Asay et al. (J. Appl. Phys., 2009), the inelastic response of annealed and cold-rolled pure polycrystalline tantalum at intermediate strain rates ({approx} 106/sec) was experimentally characterized with ramp wave loading. It was found that the precursor of the annealed tantalum showed little decay over a propagation distance of 6 mm even though the peak precursor stress was well above the static strength of the mateiral. The precursor for the cold-rolled sample was more dispersive and did not exhibit the characteristics depicted by the annealed samples. In this study, a constitutive model based on the concept of dislocation motion and generation was developed to gain insights into this somewhat unusual precursor behavior, particularly for the annealed samples, and the possible underlying deformation mechanisms for tantalum. Despite its simplicity, the model worked quite well for both the annealed and cold-rolled materials. The tantalum studied here essentially exhibits strong rate sensitivity and this behavior is modeled through the low dislocation density and the strong stress dependence of the dislocation velocity. Both of these contributions may be related to the low mobility of the screw dislocations in bcc metals. This low mobility may result from its extended, three-dimensional core structure.

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An overview of the study of the effects that electrical power and signal cables introduce on the dynamic response of precision structures is presented, along with a summary of lessons learned and most significant results. This was a three-year effort conducted at the Air Force Research Laboratory, Space Vehicles Directorate to discover a set of practical approaches for updating well defined dynamical models of cableless structures where knowledge of the cable type, position, and tie-down method are known. While cables can be found on many different types of structures, the focus of this effort was on precision, low-damping, and low-first modal frequency structures. Various obstacles, classified as tangents, rat holes, and dead ends, were encountered along the way. Rather than following a strictly technical flow, the paper presents the historical, experiential progression of the project. First, methods were developed to estimate cable properties. Problems were encountered because of the flexible, highly damped nature of cables. A simple beam was used as a test article to validate experimentally derived cable properties and to refine the assumptions regarding boundary conditions. A spacecraft bus-like panel with cables attached was designed, and finite element models were developed and validated through experiment. Various paths were investigated at each stage before a consistent test and analysis methodology was developed. These twists and turns are described.

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