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Toxic Endpoint Analysis PowerPoint Presentation [Slides]

Snell, Madison M.; Mulcahy, Courtney J.; Foulk, James W.

This presentation, developed in Microsoft PowerPoint©, communicates the results of a Toxic Endpoint Analysis undertaken by the Safety Basis Department (01426) at Sandia National Laboratories/New Mexico. The purpose of the analysis is to compare the toxic endpoints (e.g., ERPG-2, ERPG-3, AEGL-2 AEGL-3, PAC-2, and PAC-3) at both the 15-minute and the 60-minute release periods against the existing Industrial Facilities Safety Basis (IFSB) Guidance Protocol for classifying facilities at Sandia National Laboratories (SNL). In this analysis, specific toxic chemicals are modeled with exposure limits at 100 meters (m) to understand the impacts on facility hazard classification.

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Microgrid Design Toolkit (MDT) Simple Use Case Example for Islanded Mode Optimization Software (V.1.1)

Author, No

This simple Microgrid Design Too lkit (MDT) use case will provide you an example of a basic microgrid design. It will introduce basic principles of using the MDT islanded mode optimization by modifying a baseline microgrid design and performing an analysis of the results. Please reference the MDT User Guide (SAND2O15-85930) for detailed instructions on how to use the tool.

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Microgrid Design Toolkit (MDT) User Guide Software (V.1.1)

Author, No

The Microgrid Design Toolkit (MDT) most readily supports decision analysis for new ("greenfield") microgrid designs, but can also be used to evaluate microgrids with existing infrastructure under some limitations. The current version of MDT includes two main capabilities. The first capability, the Microgrid Sizing Capability (MSC), is used to determine the size and composition of a new microgrid in the early stages of the design process. MSC is focused on developing a microgrid that is economically viable when connected to the grid. The second capability is focused on refining a microgrid design for operation in islanded mode. This second capability relies on two models: the Technology Management Optimization (TMO) model and Performance Reliability Model (PRM).

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Achieving High-Quality Results Through Operational Excellence Performing Work at Sandia Addendum One

Foulk, James W.; Hobbs, John W.; Weinbrecht, Edward A.

Sandia’s approach to achieve and sustain operational excellence includes the routine application of Plan-Do-Check-Act (P-D-C-A) quality principles and defect prevention methodologies to our work. To sustain operational excellence, we need to be mindful of factors that could prevent success, address them before they do, and continue to improve all facets of our work. The mindful approach used by organizations that have achieved operational excellence includes use of a questioning attitude coupled with critical thinking throughout their workflows, and the application of five key principles: (1) a preoccupation with failure, (2) reluctance to oversimplify, (3) sensitivity to operations, (4) commitment to resilience, and (5) appropriate deference to expertise.

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The role of membrane fluidization in the gel-assisted formation of giant polymersomes

PLoS ONE

Bachand, George D.; Greene, Adrienne C.; Henderson, Ian M.; Vandelinder, Virginia; Gomez, Andrew; Paxton, Walter F.

Polymersomes are being widely explored as synthetic analogs of lipid vesicles based on their enhanced stability and potential uses in a wide variety of applications in (e.g., drug delivery, cell analogs, etc.). Controlled formation of giant polymersomes for use in membrane studies and cell mimetic systems, however, is currently limited by low-yield production methodologies. Here, we describe for the first time, how the size distribution of giant poly(ethylene glycol)-poly(butadiene) (PEO-PBD) polymersomes formed by gel-assisted rehydration may be controlled based on membrane fluidization. We first show that the average diameter and size distribution of PEO-PBD polymersomes may be readily increased by increasing the temperature of the rehydration solution. Further, we describe a correlative relationship between polymersome size and membrane fluidization through the addition of sucrose during rehydration, enabling the formation of PEO-PBD polymersomes with a range of diameters, including giant-sized vesicles (>100 μm). This correlative relationship suggests that sucrose may function as a small molecule fluidizer during rehydration, enhancing polymer diffusivity during formation and increasing polymersome size. Overall the ability to easily regulate the size of PEO-PBD polymersomes based on membrane fluidity, either through temperature or fluidizers, has broadly applicability in areas including targeted therapeutic delivery and synthetic biology.

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An inverse problem strategy based on forward model evaluations: Gradient-based optimization without adjoint solves

VII European Congress on Computational Methods in Applied Sciences and Engineering

Valentin, Miguel A.

This study presents a new nonlinear programming formulation for the solution of inverse problems. First, a general inverse problem formulation based on the compliance error functional is presented. The proposed error functional enables the computation of the Lagrange multipliers, and thus the first order derivative information, at the expense of just one model evaluation. Therefore, the calculation of the Lagrange multipliers does not require the solution of the computationally intensive adjoint problem. This leads to significant speedups for large-scale, gradient-based inverse problems.

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Approximations to Wire Grid Elastance

Warne, Larry K.; Langston, William L.; Campione, Salvatore

By using a multipole-conformal mapping expansion for the wire charges we examine the accuracy of approximations for the transfer elastance (elastance is the inverse of capacitance) of a one dimensional array of wires (wire grid). A simple uniform fit is constructed by introduction of the decay factor from bipolar coordinates into existing formulas for this elastance.

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IDC Re-Engineering Phase 2 Iteration E2 Use Case Realizations

Harris, James M.; Burns, John F.; Hamlet, Benjamin R.; Lober, Randall R.; Vickers, James W.

This architecturally significant use case describes how the System acquires meteorological data to build atmospheric models used in automatic and interactive processing of infrasound data. The System requests the latest available high-resolution global meteorological data from external data centers and puts it into the correct formats for generation of infrasound propagation models. The system moves the meteorological data from Data Acquisition Partition to the Data Processing Partition and stores the meteorological data. The System builds a new atmospheric model based on the meteorological data. This use case is architecturally significant because it describes acquiring meteorological data from various sources and creating dynamic atmospheric transmission model to support the prediction of infrasonic signal detections.

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PANTHER Grand Challenge LDRD: Human Analytics Research Summary

Mcnamara, Laura A.; Czuchlewski, Kristina R.; Cole, Kerstan; Ganter, John H.; Haass, Michael J.; Matzen, Laura E.; Adams, Susan S.; Stracuzzi, David J.

This summary of PANTHER Human Analytics work describes three of the team's major work activities: research with teams to elicit and document work practices; experimental studies of visual search performance and visual attention; and the application of spatio-temporal algorithms to the analysis of eye tracking data. Our intent is to provide basic introduction to the work area and a selected set of representative HA team publications as a starting point for readers interested our team's work.

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Exploring Container Technologies for Large Scientific Libraries: Docker and Trilinos

Heroux, Michael A.; Willenbring, James M.; Deal, Sean J.

The Trilinos Project produces, maintains and distributes a large collection of reusable, parallel scientific libraries. Docker provides container technologies that support compilation, packaging, distribution and execution of software on Linux, Mac OS and Windows systems, with emerging support for Cray platforms. In this short article we describe recent efforts to explore the potential for using Docker in a variety of settings to enhance several Trilinos Project workflows. The technical foundation for this article is presented in an Honors thesis of one of the authors.

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Photoionized Silicon Experimental Platform and Initial Simulation Results [Slides]

Loisel, Guillaume P.

The slides describe: (1) the photoionized silicon plasma experimental platform and data acquisition (slides 1 to 3); (2) The slab geometry of the sample (slides 4 and 5); (3) The SPECTR3D simulation inputs (slides 5 to 7); (4) the comparison of data versus simulation results (slides 8 and 9); and (5) extra slides i) transmission data collection and ii) emission data collection for the 3 plasma lengths.

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Environmental Restoration Operations (Consolidated Quarterly Report, January-March 2015)

Cochran, John R.

This Sandia National Laboratories, New Mexico Environmental Restoration Operations (ER) Consolidated Quarterly Report (ER Quarterly Report) fulfills all quarterly reporting requirements set forth in the Resource Conservation and Recovery Act Facility Operating Permit, and the Compliance Order on Consent. The 13 sites in the corrective action process are listed in Table I-1. This ER Quarterly Report presents activities and data in sections as follows: SECTION I: Environmental Restoration Operations Consolidated Quarterly Report, January – March 2016. Semiannual sampling at the Burn Site Groundwater Area of Concern currently includes perchlorate analyses at one groundwater monitoring well. Due to the semiannual nature of the sampling, no groundwater samples were collected for perchlorate analyses during this reporting period. Therefore, this edition of the ER Quarterly Report does not include Section II “Perchlorate Screening Quarterly Groundwater Monitoring Report.”

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Building the Scientific Basis for Cyber Resilience of Critical Infrastructure

Hutchins, Margot J.; Hart, Derek; Stamp, Jason E.; Forrest, Robert

Rigorous methods and models are needed to quantify, measure, and increase the cyber resilience of critical infrastructure. An adversary may exploit vulnerabilities in the vital networks such as industrial control systems (ICS) associated with critical infrastructure (e.g., energy, financial, transportation, security), in order to achieve harmful consequences. In cyber systems, the number of vulnerabilities may be large, the attack surface changes over time, and the problem consists of both technical and non-technical factors (e.g., errors in software and human error). Given this complex and dynamic landscape, strategically mitigating risk is important, where “risk” considers both the probability of an event and the consequences if that event occurs. One way to decrease risk is to address consequences by ensuring that critical infrastructure is resilient. In this context, resilience is characterized by the magnitude and duration of a deviation from targeted performance levels, given a disruption. Increasing resilience decreases the consequences of a successful attack.

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Five-Year ALARA Review of Dosimetry Results (1 Jan 2011 - 31 Dec 2015)

Paulus, Luke R.

A review of dosimetry results from 1 January 2011 through 31 December 2015 was conducted to demonstrate that radiation protection methods used are compliant with regulatory limits and conform to the philosophy to keep exposures to radiation As Low As is Reasonably Achievable (ALARA). This included a review and evaluation of personnel dosimetry (external and internal) results at Sandia National Laboratories, New Mexico as well as at Sandia National Laboratories, California. Additionally, results of environmental monitoring efforts at Sandia National Laboratories, New Mexico were reviewed. ALARA is a philosophical approach to radiation protection by managing and controlling radiation exposures (individual and collective) to the work force and to the general public to levels that are As Low As is Reasonably Achievable taking social, technical, economic, practical, and public policy considerations into account. ALARA is not a dose limit but a process which has the objective of attaining doses as far below applicable dose limits As Low As is Reasonably Achievable. In the case of Sandia National Laboratories, a need for formal ALARA goals has not been identified. Collective and individual doses are kept at acceptable through Operational ALARA practices implemented during the development of radiological Technical Work Documents.

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Helium release during shale deformation: Experimental validation

Geochemistry, Geophysics, Geosystems

Bauer, Stephen J.; Gardner, W.P.; Heath, Jason E.

This work describes initial experimental results of helium tracer release monitoring during deformation of shale. Naturally occurring radiogenic 4He is present in high concentration in most shales. During rock deformation, accumulated helium could be released as fractures are created and new transport pathways are created. We present the results of an experimental study in which confined reservoir shale samples, cored parallel and perpendicular to bedding, which were initially saturated with helium to simulate reservoir conditions, are subjected to triaxial compressive deformation. During the deformation experiment, differential stress, axial, and radial strains are systematically tracked. Release of helium is dynamically measured using a helium mass spectrometer leak detector. Helium released during deformation is observable at the laboratory scale and the release is tightly coupled to the shale deformation. These first measurements of dynamic helium release from rocks undergoing deformation show that helium provides information on the evolution of microstructure as a function of changes in stress and strain.

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CASL Verification and Validation Plan

Mousseau, Vincent A.; Dinh, Nam

This report documents the Consortium for Advanced Simulation of LWRs (CASL) verification and validation plan. The document builds upon input from CASL subject matter experts, most notably the CASL Challenge Problem Product Integrators, CASL Focus Area leaders, and CASL code development and assessment teams. This document will be a living document that will track progress on CASL to do verification and validation for both the CASL codes (including MPACT, CTF, BISON, MAMBA) and for the CASL challenge problems (CIPS, PCI, DNB). The CASL codes and the CASL challenge problems are at differing levels of maturity with respect to validation and verification. The gap analysis will summarize additional work that needs to be done. Additional VVUQ work will be done as resources permit. This report is prepared for the Department of Energy’s (DOE’s) CASL program in support of milestone CASL.P13.02.

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Cohesive phase-field fracture and a PDE constrained optimization approach to fracture inverse problems

Tupek, Michael R.

In recent years there has been a proliferation of modeling techniques for forward predictions of crack propagation in brittle materials, including: phase-field/gradient damage models, peridynamics, cohesive-zone models, and G/XFEM enrichment techniques. However, progress on the corresponding inverse problems has been relatively lacking. Taking advantage of key features of existing modeling approaches, we propose a parabolic regularization of Barenblatt cohesive models which borrows extensively from previous phase-field and gradient damage formulations. An efficient explicit time integration strategy for this type of nonlocal fracture model is then proposed and justified. In addition, we present a C++ computational framework for computing in- put parameter sensitivities efficiently for explicit dynamic problems using the adjoint method. This capability allows for solving inverse problems involving crack propagation to answer interesting engineering questions such as: 1) what is the optimal design topology and material placement for a heterogeneous structure to maximize fracture resistance, 2) what loads must have been applied to a structure for it to have failed in an observed way, 3) what are the existing cracks in a structure given various experimental observations, etc. In this work, we focus on the first of these engineering questions and demonstrate a capability to automatically and efficiently compute optimal designs intended to minimize crack propagation in structures.

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NA--SS-SNL-2000-2016-0005 Electrical Shock of Worker Performing R&D Work

Winters, Sean T.

At approximately 10am on 6/29/16 during testing of the DVFS2.0 fireset, an employee was shocked by a capacitor as he was removing it from the fireset following a test. The test, which was documented in a Technical Work Document (TWD) was to charge the fireset and discharge it into a fixed resistive load. The fireset was used within a Center 2600 Electrical Safety Box (ESB). Another employee acted as the required Second Person. Following the final test during which the 0.5uF capacitor was charged to 2500V (according to the voltage divider built into the fireset), the capacitor was allowed to discharge.

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Phase Boundary Propagation in Li-Alloying Battery Electrodes Revealed by Liquid-Cell Transmission Electron Microscopy

ACS Nano

Leenheer, Andrew J.; Jungjohann, Katherine L.; Zavadil, Kevin R.; Harris, Charles T.

Battery cycle life is directly influenced by the microstructural changes occurring in the electrodes during charge and discharge cycles. Here, we image in situ the nanoscale phase evolution in negative electrode materials for Li-ion batteries using a fully enclosed liquid cell in a transmission electron microscope (TEM) to reveal early degradation that is not evident in the charge-discharge curves. To compare the electrochemical phase transformation behavior between three model materials, thin films of amorphous Si, crystalline Al, and crystalline Au were lithiated and delithiated at controlled rates while immersed in a commercial liquid electrolyte. This method allowed for the direct observation of lithiation mechanisms in nanoscale negative electrodes, revealing that a simplistic model of a surface-to-interior lithiation front is insufficient. For the crystalline films, a lithiation front spread laterally from a few initial nucleation points, with continued grain nucleation along the growing interface. The intermediate lithiated phases were identified using electron diffraction, and high-resolution postmortem imaging revealed the details of the final microstructure. Our results show that electrochemically induced solid-solid phase transformations can lead to highly concentrated stresses at the laterally propagating phase boundary which should be considered for future designs of nanostructured electrodes for Li-ion batteries.

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Splitting of magnetic dipole modes in anisotropic TiO 2 micro-spheres: Splitting of magnetic dipole modes in anisotropic TiO 2 micro-spheres

Laser & Photonics Reviews

Khromova, Irina; Kuzel, Petr; Brener, Igal; Reno, John L.; Chung Seu, U-Chan; Elissalde, Catherine; Maglione, Mario; Mounaix, Patrick; Mitrofanov, Oleg

Monocrystalline titanium dioxide (TiO2) micro-spheres support two orthogonal magnetic dipole modes at terahertz (THz) frequencies due to strong dielectric anisotropy. For the first time, we experimentally detected the splitting of the first Mie mode in spheres of radii inline imagem through near-field time-domain THz spectroscopy. By fitting the Fano lineshape model to the experimentally obtained spectra of the electric field detected by the sub-wavelength aperture probe, we found that the magnetic dipole resonances in TiO2 spheres have narrow linewidths of only tens of gigahertz. Lastly, anisotropic TiO2 micro-resonators can be used to enhance the interplay of magnetic and electric dipole resonances in the emerging THz all-dielectric metamaterial technology.

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Measuring and Modeling Bipartite Graphs with Community Structure

Kolda, Tamara G.; Pinar, Ali P.; Aksoy, Sinan

Network science is a powerful tool for analyzing complex systems in fields ranging from sociology to engineering to biology. This paper is focused on generative models of bipartite graphs, also known as two-way graphs. We propose two generative models that can be easily tuned to reproduce the characteristics of real-world networks, not just qualitatively, but quantitatively. The measurements we consider are the degree distributions and the bipartite clustering coefficient, which we refer to as the metamorphosis coefficient. We define edge, node, and degreewise metamorphosis coefficients, enabling a more detailed understand of the bipartite community structure. Our proposed bipartite Chung-Lu model is able to reproduce real-world degree distributions, and our proposed bipartite “BTER” model reproduces both the degree distributions as well as the degreewise metamorphosis coefficients. We demonstrate the effectiveness of these models on several real-world data sets.

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A novel method for correction of temporally- and spatially-variant optical distortion in planar particle image velocimetry

Measurement Science and Technology

Zha, Kan; Busch, Stephen; Park, Cheolwoong; Miles, Paul

In-cylinder flow measurements are necessary to gain a fundamental understanding of swirl-supported, light-duty Diesel engine processes for high thermal efficiency and low emissions. Planar particle image velocimetry (PIV) can be used for non-intrusive, in situ measurement of swirl-plane velocity fields through a transparent piston. In order to keep the flow unchanged from all-metal engine operation, the geometry of the transparent piston must adapt the production-intent metal piston geometry. As a result, a temporally- and spatially-variant optical distortion is introduced to the particle images. To ensure reliable measurement of particle displacements, this work documents a systematic exploration of optical distortion quantification and a hybrid back-projection procedure that combines ray-tracing-based geometric and in situ manual back-projection approaches. The proposed hybrid back-projection method for the first time provides a time-efficient and robust way to process planar PIV measurements conducted in an optical research engine with temporally- and spatially-varying optical distortion. This method is based upon geometric ray tracing and serves as a universal tool for the correction of optical distortion with an arbitrary but axisymmetric piston crown window geometry. Analytical analysis demonstrates that the ignorance of optical distortion change during the PIV laser temporal interval may induce a significant error in instantaneous velocity measurements. With the proposed digital dewarping method, this piston-motion-induced error can be eliminated. Uncertainty analysis with simulated particle images provides guidance on whether to back-project particle images or back-project velocity fields in order to minimize dewarping-induced uncertainties. The optimal implementation is piston-geometry-dependent. For regions with significant change in nominal magnification factor, it is recommended to apply the proposed back-projection approach to particle images prior to PIV interrogation. For regions with significant dewarping-induced particle elongation (Ep > 3), it is recommended to apply the proposed dewarping method to the vector fields resulting from PIV interrogation of raw particle image pairs.

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Solitary waves in a peridynamic elastic solid

Journal of the Mechanics and Physics of Solids

Silling, Stewart

The propagation of large amplitude nonlinear waves in a peridynamic solid is ana- lyzed. With an elastic material model that hardens in compression, sufficiently large wave pulses propagate as solitary waves whose velocity can far exceed the linear wave speed. In spite of their large velocity and amplitude, these waves leave the material they pass through with no net change in velocity and stress. They are nondissipative and nondispersive, and they travel unchanged over large distances. An approximate solution for solitary waves is derived that reproduces the main features of these waves observed in computational simulations. We demonstrate, by numerical studies, that waves interact only weakly with each other when they collide. Finally, we found that wavetrains composed of many non-interacting solitary waves form and propagate under certain boundary and initial conditions.

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Experimental validation benchmark data for CFD of transient convection from forced to natural with flow reversal on a vertical flat plate

Journal of Verification, Validation and Uncertainty Quantification

Lance, Blake; Smith, Barton L.

Transient convection has been investigated experimentally for the purpose of providing Computational Fluid Dynamics (CFD) validation benchmark data. A specialized facility for validation benchmark experiments called the Rotatable Buoyancy Tunnel was used to acquire thermal and velocity measurements of flow over a smooth, vertical heated plate. The initial condition was forced convection downward with subsequent transition to mixed convection, ending with natural convection upward after a flow reversal. Data acquisition through the transient was repeated for ensemble-averaged results. With simple flow geometry, validation data were acquired at the benchmark level. All boundary conditions (BCs) were measured and their uncertainties quantified. Temperature profiles on all four walls and the inlet were measured, as well as as-built test section geometry. Inlet velocity profiles and turbulence levels were quantified using Particle Image Velocimetry. System Response Quantities (SRQs) were measured for comparison with CFD outputs and include velocity profiles, wall heat flux, and wall shear stress. Extra effort was invested in documenting and preserving the validation data. Details about the experimental facility, instrumentation, experimental procedure, materials, BCs, and SRQs are made available through this paper. As a result, the latter two are available for download and the other details are included in this work.

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Extremely high-rate, uniform dissolution of alloy C-22 in anhydrous organic solutions at room temperature

Corrosion

Schindelholz, Eric; Kelly, Robert G.; Allwein, Shawn P.; Christie, Michael A.

During routine pharmaceutical development and scale-up work, severe corrosion of a Hastelloy Alloy C-22 filter dryer was observed after single, short (several hours) contact with the product slurry at room temperature. Initial investigations showed that the presence of both 2,3-dichloro-5,6-dicyano-1,4-benzoquinone (DDQ) and HCl was sufficient in an acetonitrile solution to cause rapid corrosion of C-22. More detailed mass loss studies showed initial corrosion rates exceeding25 mm/year that then decreased over several hours to steady state rates of 3-5 mm/year. The corrosion was highly uniform. Electrochemical measurements demonstrated that although C-22 is spontaneously passive in acetonitrile solution, the presence of HCl leads to the development of a transpassive region. Furthermore, DDQ is a sufficiently strong oxidizer, particularly in acidic solutions, to polarize the C-22 well into the transpassive region, leading to the observed high corrosion rates.

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Copper-silicon-magnesium alloys for latent heat storage

Metallurgical and Materials Transactions. E, Materials for Energy Systems

Gibbs, Paul J.; Withey, Elizabeth A.; Coker, Eric N.; Kruizenga, Alan M.; Andraka, Charles E.

The systematic development of microstructure, solidification characteristics, and heat of solidification with composition in copper-silicon-magnesium alloys for thermal energy storage is presented. Differential scanning calorimetry was used to relate the thermal characteristics to microstructural development in the investigated alloys and clarifies the location of one of the terminal three-phase eutectics. Repeated thermal cycling highlights the thermal storage stability of the transformation through multiple melting events. In conclusion, two near-terminal eutectic alloys display high enthalpies of solidification, relatively narrow melting ranges, and stable transformation hysteresis behaviors suited to thermal energy storage.

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Dispersing Nanoparticles in a Polymer Film via Solvent Evaporation

ACS Macro Letters

Cheng, Shengfeng; Grest, Gary S.

Large-scale molecular dynamics simulations are used to study the dispersion of nanoparticles (NPs) in a polymer film during solvent evaporation. As the solvent evaporates, a dense polymer-rich skin layer forms at the liquid/vapor interface, which is either NP rich or poor depending on the strength of the NP/polymer interaction. When the NPs are strongly wet by the polymer, the NPs accumulate at the interface and form layers. However, when the NPs are only partially wet by the polymer, most NPs are uniformly distributed in the bulk of the polymer film, with the dense skin layer serving as a barrier to prevent the NPs from moving to the interface. Our results point to a possible route to employ less favorable NP/polymer interactions and fast solvent evaporation to uniformly disperse NPs in a polymer film, contrary to the common belief that strong NP/polymer attractions are needed to make NPs well dispersed in polymer nanocomposites.

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Electronic forensic techniques for manufacturer attribution

Proceedings of the 2016 IEEE International Symposium on Hardware Oriented Security and Trust, HOST 2016

Helinski, Ryan; Foulk, James W.; Robertson, Gideon; Woodbridge, Jonathan; Pierson, Lyndon G.

The microelectronics industry seeks screening tools that can be used to verify the origin of and track integrated circuits (ICs) throughout their lifecycle. Embedded circuits that measure process variation of an IC are well known. This paper adds to previous work using these circuits for studying manufacturer characteristics on final product ICs, particularly for the purpose of developing and verifying a signature for a microelectronics manufacturing facility (fab). We present the design, measurements and analysis of 159 silicon ICs which were built as a proof of concept for this purpose. 80 copies of our proof of concept IC were built at one fab, and 80 more copies were built across two lots at a second fab. Using these ICs, our prototype circuits allowed us to distinguish these two fabs with up to 98.7% accuracy and also distinguish the two lots from the second fab with up to 98.8% accuracy.

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Temperature measurements in metalized propellant combustion using hybrid fs/ps coherent anti-Stokes Raman scattering

Applied Optics

Kearney, Sean P.; Guildenbecher, Daniel

We apply ultrafast pure-rotational coherent anti-Stokes Raman scattering (CARS) for temperature and relative oxygen concentration measurements in the plume emanating from a burning, aluminized ammonium-perchlorate propellant strand. Combustion of these metal-based propellants is a particularly hostile environment for laserbased diagnostics, with intense background luminosity and scattering from hot metal particles as large as several hundred micrometers in diameter. CARS spectra that were previously obtained using nanosecond pulsed lasers in an aluminum-particle-seeded flame are examined and are determined to be severely impacted by nonresonant background, presumably as a result of the plasma formed by particulate-enhanced laser-induced breakdown. Introduction of femtosecond/picosecond (fs/ps) laser pulses improves CARS detection by providing time-gated elimination of strong nonresonant background interference. Single-laser-shot fs/ps CARS spectra were acquired from the burning propellant plume, with picosecond probe-pulse delays of 0 and 16 ps from the femtosecond pump and Stokes pulses. At zero delay, nonresonant background overwhelms the Raman-resonant spectroscopic features. Time-delayed probing results in the acquisition of background-free spectra that were successfully fit for temperature and relative oxygen content. Temperature probability densities and temperature/oxygen correlations were constructed from ensembles of several thousand single-laser-shot measurements with the CARS measurement volume positioned within 3 mm or less of the burning propellant surface. The results show that ultrafast CARS is a potentially enabling technology for probing harsh, particle-laden flame environments.

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Metallic behavior in the graphene analogue Ni3(HITP)2 and a strategy to render the material a semiconductor

Journal of Physical Chemistry. C

Foster, Michael E.; Sohlberg, Karl; Spataru, Catalin D.; Allendorf, Mark

The metal organic framework material Ni3(2,3,6,7,10,11 - hexaiminotriphenylene)2, (Ni3(HITP)2) is composed of layers of extended conjugated planes analogous to graphene. We carried out Density functional theory (DFT) calculations to model the electronic structure of bulk and monolayer Ni3(HITP)2. The layered 3D material is metallic, similar to graphene. Our calculations predict that there is appreciable band dispersion not only in-plane, but perpendicular to the stacking planes as well, suggesting that, unlike graphene, the conductivity may be nearly isotropic. In contrast, a 2D monolayer of the material exhibits a band gap, consistent with previously published results. Insight obtained from studies of the evolution of the material from semiconducting to metallic as the material is transitioned from 2D to 3D suggests the possibility of modifying the material to render it semiconducting by changing the metal center and inserting spacer moieties between the layers. Furthermore, the DFT calculations predict that the modified material will be structurally stable and exhibit a band gap.

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Nanostructural control of methane release in kerogen and its implications to wellbore production decline

Scientific Reports

Ho, Tuan A.; Criscenti, Louise; Wang, Yifeng

Despite massive success of shale gas production in the US in the last few decades there are still major concerns with the steep decline in wellbore production and the large uncertainty in a long-term projection of decline curves. A reliable projection must rely on a mechanistic understanding of methane release in shale matrix-a limiting step in shale gas extraction. Using molecular simulations, we here show that methane release in nanoporous kerogen matrix is characterized by fast release of pressurized free gas (accounting for ∼30-47% recovery) followed by slow release of adsorbed gas as the gas pressure decreases. The first stage is driven by the gas pressure gradient while the second stage is controlled by gas desorption and diffusion. We further show that diffusion of all methane in nanoporous kerogen behaves differently from the bulk phase, with much smaller diffusion coefficients. The MD simulations also indicate that a significant fraction (3-35%) of methane deposited in kerogen can potentially become trapped in isolated nanopores and thus not recoverable. Our results shed a new light on mechanistic understanding gas release and production decline in unconventional reservoirs. The long-term production decline appears controlled by the second stage of gas release.

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Anti-persistence on persistent storage: History-independent sparse tables and dictionaries

Proceedings of the ACM SIGACT-SIGMOD-SIGART Symposium on Principles of Database Systems

Bender, Michael A.; Berry, Jonathan; Johnson, Rob; Kroeger, Thomas; Mccauley, Samuel; Phillips, Cynthia A.; Simon, Bertrand; Singh, Shikha; Zage, David J.

We present history-independent alternatives to a B-tree, the primary indexing data structure used in databases. A data structure is history independent (HI) if it is impossible to deduce any information by examining the bit representation of the data structure that is not already available through the API. We show how to build a history-independent cache-oblivious B-tree and a history-independent external-memory skip list. One of the main contributions is a data structure we build on the way - a history-independent packed-memory array (PMA). The PMA supports efficient range queries, one of the most important operations for answering database queries. Our HI PMA matches the asymptotic bounds of prior non-HI packed-memory arrays and sparse tables. Specifically, a PMA maintains a dynamic set of elements in sorted order in a linearsized array. Inserts and deletes take an amortized O(log2 N) element moves with high probability. Simple experiments with our implementation of HI PMAs corroborate our theoretical analysis. Comparisons to regular PMAs give preliminary indications that the practical cost of adding history-independence is not too large. Our HI cache-oblivious B-tree bounds match those of prior non-HI cache-oblivious B-trees. Searches take O(logB N) I/Os; inserts and deletes take O(log2N/B + logB N) amortized I/Os with high probability; and range queries returning k elements take O(logB N + k/B) I/Os. Our HI external-memory skip list achieves optimal bounds with high probability, analogous to in-memory skip lists: O(logB N) I/Os for point queries and amortized O(logB N) I/Os for inserts/deletes. Range queries returning k elements run in O(logB N + k/B) I/Os. In contrast, the best possible high-probability bounds for inserting into the folklore B-skip list, which promotes elements with probability 1/B, is just Θ(log N) I/Os. This is no better than the bounds one gets from running an inmemory skip list in external memory.

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Physically-based strength model of tantalum incorporating effects of temperature, strain rate and pressure

Modelling and Simulation in Materials Science and Engineering

Lim, Hojun; Battaile, Corbett C.; Brown, Justin L.; Weinberger, Christopher R.

In this work, we develop a tantalum strength model that incorporates effects of temperature, strain rate and pressure. Dislocation kink-pair theory is used to incorporate temperature and strain rate effects while the pressure dependent yield is obtained through the pressure dependent shear modulus. Material constants used in the model are parameterized from tantalum single crystal tests and polycrystalline ramp compression experiments. It is shown that the proposed strength model agrees well with the temperature and strain rate dependent yield obtained from polycrystalline tantalum experiments. Furthermore, the model accurately reproduces the pressure dependent yield stresses up to 250 GPa. The proposed strength model is then used to conduct simulations of a Taylor cylinder impact test and validated with experiments. This approach provides a physically-based multi-scale strength model that is able to predict the plastic deformation of polycrystalline tantalum through a wide range of temperature, strain and pressure regimes.

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Enhanced Passive Cooling for Waterless-Power Production Technologies

Rodriguez, Salvador B.

Recent advances in the literature and at SNL indicate the strong potential for passive, specialized surfaces to significantly enhance power production output. Our exploratory computational and experimental research indicates that fractal and swirl surfaces can help enable waterless-power production by increasing the amount of heat transfer and turbulence, when compared with conventional surfaces. Small modular reactors, advanced reactors, and non-nuclear plants (e.g., solar and coal) are ideally suited for sCO2 coolant loops. The sCO2 loop converts the thermal heat into electricity, while the specialized surfaces passively and securely reject the waste process heat in an environmentally benign manner. The resultant, integrated energy systems are highly suitable for small grids, rural areas, and arid regions.

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Arrays of individually controlled ions suitable for two-dimensional quantum simulations

Nature Communications

Mielenz, Manuel; Kalis, Henning; Wittemer, Matthias; Hakelberg, Frederick; Schmied, Roman; Blain, Matthew; Maunz, Peter; Leibfried, Dietrich; Warring, Ulrich; Schaetz, Tobias

A precisely controlled quantum system may reveal a fundamental understanding of another, less accessible system of interest. A universal quantum computer is currently out of reach, but an analogue quantum simulator that makes relevant observables, interactions and states of a quantum model accessible could permit insight into complex dynamics. Several platforms have been suggested and proof-of-principle experiments have been conducted. Here, we operate two-dimensional arrays of three trapped ions in individually controlled harmonic wells forming equilateral triangles with side lengths 40 and 80 μm. In our approach, which is scalable to arbitrary two-dimensional lattices, we demonstrate individual control of the electronic and motional degrees of freedom, preparation of a fiducial initial state with ion motion close to the ground state, as well as a tuning of couplings between ions within experimental sequences. Our work paves the way towards a quantum simulator of two-dimensional systems designed at will.

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A search for cosmogenic production of β-neutron emitting radionuclides in water

Nuclear Instruments and Methods in Physics Research, Section A: Accelerators, Spectrometers, Detectors and Associated Equipment

Sweany, Melinda D.; Dazeley, S.; Askins, M.; Bergevin, M.; Bernstein, A.; Bowden, N.S.; Jaffke, P.; Rountree, S.D.; Shokair, T.M.

Here we present the first results of WATCHBOY, a water Cherenkov detector designed to measure the yield of β-neutron emitting radionuclides produced by cosmic ray muons in water. In addition to the β-neutron measurement, we also provide a first look at isolating single-β producing radionuclides following muon-induced hadronic showers as a check of the detection capabilities of WATCHBOY. The data taken over 207 live days indicates a 9Li production yield upper limit of 1.9× 10-7μ-1g-1 cm2 at ∼400 m water equivalent (m.w.e.) overburden at the 90% confidence level. In this work the 9Li signal in WATCHBOY was used as a proxy for the combined search for 9Li and 8He production. This result will provide a constraint on estimates of antineutrino-like backgrounds in future water-based antineutrino detectors.

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III-V semiconductor nanoresonators-a new strategy for passive, active, and nonlinear all-dielectric metamaterials

Advanced Optical Materials

Liu, Sheng; Brener, Igal; Sinclair, Michael B.; Keeler, Gordon A.; Reno, John L.

We demonstrate 2D and multilayer dielectric metamaterials made from III–V semiconductors using a monolithic fabrication process. The resulting structures could be used to recompress chirped femtosecond optical pulses and in a variety of other optical applications requiring low loss. Moreover, these III–V all-dielectric metamaterials could enable novel active applications such as efficient nonlinear frequency converters, light emitters, detectors, and modulators.

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Self-Heating and Failure in Scalable Graphene Devices

Scientific Reports

Foulk, James W.; Shaffer, Ryan; Mcdonald, Anthony; Hamilton, Allister B.; Nogan, John; Ohta, Taisuke; Howell, Stephen W.

Self-heating induced failure of graphene devices synthesized from both chemical vapor deposition (CVD) and epitaxial means is compared using a combination of infrared thermography and Raman imaging. Despite a larger thermal resistance, CVD devices dissipate >3x the amount of power before failure than their epitaxial counterparts. The discrepancy arises due to morphological irregularities implicit to the graphene synthesis method that induce localized heating. Morphology, rather than thermal resistance, therefore dictates power handling limits in graphene devices.

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A simple, stable, and accurate linear tetrahedral finite element for transient, nearly, and fully incompressible solid dynamics: A dynamic variational multiscale approach

International Journal for Numerical Methods in Engineering

Carnes, Brian R.; Scovazzi, Guglielmo; Zeng, Xianyi

We propose a new approach for the stabilization of linear tetrahedral finite elements in the case of nearly incompressible transient solid dynamics computations. Our method is based on a mixed formulation, in which the momentum equation is complemented by a rate equation for the evolution of the pressure field, approximated with piecewise linear, continuous finite element functions. The pressure equation is stabilized to prevent spurious pressure oscillations in computations. Incidentally, it is also shown that many stabilized methods previously developed for the static case do not generalize easily to transient dynamics. Extensive tests in the context of linear and nonlinear elasticity are used to corroborate the claim that the proposed method is robust, stable, and accurate.

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Self-assembled epitaxial Au-oxide vertically aligned nanocomposites for nanoscale metamaterials

Nano Letters

Lu, Ping

Metamaterials made of nanoscale inclusions or artificial unit cells exhibit exotic optical properties that do not exist in natural materials. Promising applications, such as super-resolution imaging, cloaking, hyperbolic propagation, and ultrafast phase velocities have been demonstrated based on mostly micrometer-scale metamaterials and few nanoscale metamaterials. To date, most metamaterials are created using costly and tedious fabrication techniques with limited paths toward reliable large-scale fabrication. In this work, we demonstrate the one-step direct growth of self-assembled epitaxial metal-oxide nanocomposites as a drastically different approach to fabricating large-area nanostructured metamaterials. Using pulsed laser deposition, we fabricated nanocomposite films with vertically aligned gold (Au) nanopillars (∼20 nm in diameter) embedded in various oxide matrices with high epitaxial quality. Strong, broad absorption features in the measured absorbance spectrum are clear signatures of plasmon resonances of Au nanopillars. By tuning their densities on selected substrates, anisotropic optical properties are demonstrated via angular dependent and polarization resolved reflectivity measurements and reproduced by full-wave simulations and effective medium theory. Our model predicts exotic properties, such as zero permittivity responses and topological transitions. Our studies suggest that these self-assembled metal-oxide nanostructures provide an exciting new material platform to control and enhance optical response at nanometer scales.

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Specification of Fenix MPI Fault Tolerance library (V.0.9)

Gammel, Marc; Van Der Wijngaart, Rob F.; Teranishi, Keita; Parashar, Manish

Fenix is a software library compatible with the Message Passing Interface (MPI) to support fault recovery without application shutdown. This specification is derived from a current implementation of Fenix that employs the User Level Fault Mitigation (ULFM) MPI fault tolerance module proposal. We only present the C library interface for Fenix; the Fortran interface will be added once the C version is complete.

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Magneto-transport analysis of an ultra-low-density two-dimensional hole gas in an undoped strained Ge/SiGe heterostructure

Applied Physics Letters

Laroche, D.; Huang, S.H.; Chuang, Y.; Li, J.Y.; Liu, C.W.; Lu, Tzu M.

We report the magneto-transport, scattering mechanisms, and effective mass analysis of an ultra-low density two-dimensional hole gas capacitively induced in an undoped strained Ge/Si0.2Ge0.8 heterostructure. This fabrication technique allows hole densities as low as p ∼ 1.1 × 1010cm-2 to be achieved, more than one order of magnitude lower than previously reported in doped Ge/SiGe heterostructures. The power-law exponent of the electron mobility versus density curve, μ ∞ nα, is found to be α ∼ 0.29 over most of the density range, implying that background impurity scattering is the dominant scattering mechanism at intermediate densities in such devices. A charge migration model is used to explain the mobility decrease at the highest achievable densities. The hole effective mass is deduced from the temperature dependence of Shubnikov-de Haas oscillations. At p ∼ 1.0 × 1011cm-2, the effective mass m∗ is ∼0.105 m0, which is significantly larger than masses obtained from modulation-doped Ge/SiGe two-dimensional hole gases.

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Density functional theory for d- and f-electron materials and compounds

International Journal of Quantum Chemistry

Wills, John M.

The fundamental requirements for a computationally tractable Density Functional Theory-based method for relativistic f- and (nonrelativistic) d-electron materials and compounds are presented. The need for basing the Kohn-Sham equations on the Dirac equation is discussed. The full Dirac scheme needs exchange-correlation functionals in terms of four-currents, but ordinary functionals, using charge density and spin-magnetization, can be used in an approximate Dirac treatment. The construction of a functional that includes the additional confinement physics needed for these materials is illustrated using the subsystem-functional scheme. If future studies show that a full Dirac, four-current based, exchange-correlation functional is needed, the subsystem functional scheme is one of the few schemes that can still be used for constructing functional approximations.

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Gibbs–Thomson Effect in Planar Nanowires: Orientation and Doping Modulated Growth

Nano Letters

Shen, Youde; Chen, Renjie; Yu, Xuechao; Wang, Qijie; Jungjohann, Katherine L.; Dayeh, Shadi A.; Wu, Tom

Epitaxy-enabled bottom-up synthesis of self-assembled planar nanowires via the vapor–liquid–solid mechanism is an emerging and promising approach toward large-scale direct integration of nanowire-based devices without postgrowth alignment. In this paper, by examining large assemblies of indium tin oxide nanowires on yttria-stabilized zirconia substrate, we demonstrate for the first time that the growth dynamics of planar nanowires follows a modified version of the Gibbs–Thomson mechanism, which has been known for the past decades to govern the correlations between thermodynamic supersaturation, growth speed, and nanowire morphology. Furthermore, the substrate orientation strongly influences the growth characteristics of epitaxial planar nanowires as opposed to impact at only the initial nucleation stage in the growth of vertical nanowires. The rich nanowire morphology can be described by a surface-energy-dependent growth model within the Gibbs–Thomson framework, which is further modulated by the tin doping concentration. Our experiments also reveal that the cutoff nanowire diameter depends on the substrate orientation and decreases with increasing tin doping concentration. Finally, these results enable a deeper understanding and control over the growth of planar nanowires, and the insights will help advance the fabrication of self-assembled nanowire devices.

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Optimization-based additive decomposition of weakly coercive problems with applications

Computers and Mathematics with Applications

Bochev, Pavel B.; Ridzal, Denis

We present an abstract mathematical framework for an optimization-based additive decomposition of a large class of variational problems into a collection of concurrent subproblems. The framework replaces a given monolithic problem by an equivalent constrained optimization formulation in which the subproblems define the optimization constraints and the objective is to minimize the mismatch between their solutions. The significance of this reformulation stems from the fact that one can solve the resulting optimality system by an iterative process involving only solutions of the subproblems. Consequently, assuming that stable numerical methods and efficient solvers are available for every subproblem, our reformulation leads to robust and efficient numerical algorithms for a given monolithic problem by breaking it into subproblems that can be handled more easily. An application of the framework to the Oseen equations illustrates its potential.

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A coupling strategy for nonlocal and local diffusion models with mixed volume constraints and boundary conditions

Computers and Mathematics with Applications (Oxford)

D'Elia, Marta; Perego, Mauro; Bochev, Pavel B.; Littlewood, David J.

We develop and analyze an optimization-based method for the coupling of nonlocal and local diffusion problems with mixed volume constraints and boundary conditions. The approach formulates the coupling as a control problem where the states are the solutions of the nonlocal and local equations, the objective is to minimize their mismatch on the overlap of the nonlocal and local domains, and the controls are virtual volume constraints and boundary conditions. When some assumptions on the kernel functions hold, we prove that the resulting optimization problem is well-posed and discuss its implementation using Sandia’s agile software components toolkit. As a result, the latter provides the groundwork for the development of engineering analysis tools, while numerical results for nonlocal diffusion in three-dimensions illustrate key properties of the optimization-based coupling method.

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A spectral mimetic least-squares method for the Stokes equations with no-slip boundary condition

Computers and Mathematics with Applications

Gerritsma, Marc; Bochev, Pavel B.

Formulation of locally conservative least-squares finite element methods (LSFEMs) for the Stokes equations with the no-slip boundary condition has been a long standing problem. Existing LSFEMs that yield exactly divergence free velocities require non-standard boundary conditions (Bochev and Gunzburger, 2009 [3]), while methods that admit the no-slip condition satisfy the incompressibility equation only approximately (Bochev and Gunzburger, 2009 [4, Chapter 7]). Here we address this problem by proving a new non-standard stability bound for the velocity-vorticity-pressure Stokes system augmented with a no-slip boundary condition. This bound gives rise to a norm-equivalent least-squares functional in which the velocity can be approximated by div-conforming finite element spaces, thereby enabling a locally-conservative approximations of this variable. We also provide a practical realization of the new LSFEM using high-order spectral mimetic finite element spaces (Kreeft et al., 2011) and report several numerical tests, which confirm its mimetic properties.

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Convergence studies in meshfree peridynamic simulations

Computers and Mathematics with Applications

Seleson, Pablo; Littlewood, David J.

Meshfree methods are commonly applied to discretize peridynamic models, particularly in numerical simulations of engineering problems. Such methods discretize peridynamic bodies using a set of nodes with characteristic volume, leading to particle-based descriptions of systems. In this paper, we perform convergence studies of static peridynamic problems. We show that commonly used meshfree methods in peridynamics suffer from accuracy and convergence issues, due to a rough approximation of the contribution of nodes near the boundary of the neighborhood of a given node to numerical integrations. We propose two methods to improve meshfree peridynamic simulations. The first method uses accurate computations of volumes of intersections between neighbor cells and the neighborhood of a given node, referred to as partial volumes. The second method employs smooth influence functions with a finite support within peridynamic kernels. Numerical results demonstrate great improvements in accuracy and convergence of peridynamic numerical solutions when using the proposed methods.

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Coupling radiative heat transfer in participating media with other heat transfer modes

Journal of the Brazilian Society of Mechanical Sciences and Engineering

Tencer, John T.; Howell, John R.

The common methods for finding the local radiative flux divergence in participating media through solution of the radiative transfer equation are outlined. The pros and cons of each method are discussed in terms of their speed, ability to handle spectral properties and scattering phenomena, as well as their accuracy in different ranges of media transport properties. The suitability of each method for inclusion in the energy equation to efficiently solve multi-mode thermal transfer problems is discussed. Finally, remaining topics needing research are outlined.

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4,4'-([4,4'-Bipyridine]-1,1'-diium-1,1'-diyl)dibenzoate dihydrate

IUCrData

Rodriguez, Mark A.; Gallis, Dorina F.S.; Chavez, James S.; Klivansky, Liana M.; Liu, Yi

We report here the synthesis of a neutral viologen derivative, C24H16N2O4·2H2O. The non-solvent portion of the structure (Z-Lig) is a zwitterion, consisting of two positively charged pyridinium cations and two negatively charged carboxylate anions. The carboxylate group is almost coplanar [dihedral angle = 2.04 (11)°] with the benzene ring, whereas the dihedral angle between pyridine and benzene rings is 46.28 (5)°. TheZ-Lig molecule is positioned on a center of inversion (Fig. 1). The presence of the twofold axis perpendicular to thec-glide plane in space groupC2/c generates a screw-axis parallel to thebaxis that is shifted from the origin by 1/4 in theaandcdirections. This screw-axis replicates the molecule (and solvent water molecules) through space. TheZ-Lig molecule links to adjacent moleculesviaO—H...O hydrogen bonds involving solvent water molecules as well as intermolecular C—H...O interactions. There are also π–π interactions between benzene rings on adjacent molecules.

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Tunable thermal conductivity via domain structure engineering in ferroelectric thin films: A phase-field simulation

Acta Materialia

Ihlefeld, Jon F.; Wang, Jian J.; Wang, Yi; Hopkins, Patrick E.; Chen, Long Q.

Effective thermal conductivity as a function of domain structure is studied by solving the heat conduction equation using a spectral iterative perturbation algorithm in materials with inhomogeneous thermal conductivity distribution. Using this proposed algorithm, the experimentally measured effective thermal conductivities of domain-engineered {001}p-BiFeO3 thin films are quantitatively reproduced. In conjunction with two other testing examples, this proposed algorithm is proven to be an efficient tool for interpreting the relationship between the effective thermal conductivity and micro-/domain-structures. By combining this algorithm with the phase-field model of ferroelectric thin films, the effective thermal conductivity for PbZr1-xTixO3 films under different composition, thickness, strain, and working conditions is predicted. It is shown that the chemical composition, misfit strain, film thickness, film orientation, and a Piezoresponse Force Microscopy tip can be used to engineer the domain structures and tune the effective thermal conductivity. Therefore, we expect our findings will stimulate future theoretical, experimental and engineering efforts on developing devices based on the tunable effective thermal conductivity in ferroelectric nanostructures.

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Incremental k-core decomposition: algorithms and evaluation

VLDB Journal

Sariyuce, Ahmet E.; Gedik, Bugra; Jacques-Silva, Gabriela; Wu, Kun L.; Catalyurek, Umit V.

A k-core of a graph is a maximal connected subgraph in which every vertex is connected to at least k vertices in the subgraph. k-core decomposition is often used in large-scale network analysis, such as community detection, protein function prediction, visualization, and solving NP-hard problems on real networks efficiently, like maximal clique finding. In many real-world applications, networks change over time. As a result, it is essential to develop efficient incremental algorithms for dynamic graph data. In this paper, we propose a suite of incremental k-core decomposition algorithms for dynamic graph data. These algorithms locate a small subgraph that is guaranteed to contain the list of vertices whose maximum k-core values have changed and efficiently process this subgraph to update the k-core decomposition. We present incremental algorithms for both insertion and deletion operations, and propose auxiliary vertex state maintenance techniques that can further accelerate these operations. Our results show a significant reduction in runtime compared to non-incremental alternatives. We illustrate the efficiency of our algorithms on different types of real and synthetic graphs, at varying scales. For a graph of 16 million vertices, we observe relative throughputs reaching a million times, relative to the non-incremental algorithms.

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Investigating the Anisotropic Scintillation Response in Anthracene through Neutron, Gamma-Ray, and Muon Measurements

IEEE Transactions on Nuclear Science

Schuster, Patricia; Brubaker, E.

This paper reports a series of measurements that characterize the directional dependence of the scintillation response of crystalline anthracene to incident DT neutrons, DD neutrons, 137Cs gamma rays, and, for the first time, cosmic ray muons. The neutron measurements give the amplitude and pulse shape dependence on the proton recoil direction over one hemisphere of the crystal, confirming and extending previous results in the literature. In similar measurements using incident gamma rays, no directional effect is evident, and any anisotropy with respect to the electron recoil direction is constrained to have a magnitude of less than a tenth of that present in the proton recoil events. Cosmic muons are measured at two directions, and no anisotropy is observed. This set of observations indicates that high dE/dx is necessary for an anisotropy to be present for a given type of scintillation event, which in turn could be used to discriminate among different hypotheses for the underlying causes of the anisotropy, which are not well understood.

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In-Operando Spatial Imaging of Edge Termination Electric Fields in GaN Vertical p-n Junction Diodes

IEEE Electron Device Letters

Leonard, Francois; Dickerson, Jeramy; King, Michael P.; Armstrong, Andrew A.; Fischer, Arthur J.; Allerman, A.A.; Talin, Albert A.

Control of electric fields with edge terminations is critical to maximize the performance of high-power electronic devices. While a variety of edge termination designs have been proposed, the optimization of such designs is challenging due to many parameters that impact their effectiveness. While modeling has recently allowed new insight into the detailed workings of edge terminations, the experimental verification of the design effectiveness is usually done through indirect means, such as the impact on breakdown voltages. In this letter, we use scanning photocurrent microscopy to spatially map the electric fields in vertical GaN p-n junction diodes in operando. We reveal the complex behavior of seemingly simple edge termination designs, and show how the device breakdown voltage correlates with the electric field behavior. Modeling suggests that an incomplete compensation of the p-type layer in the edge termination creates a bilayer structure that leads to these effects, with variations that significantly impact the breakdown voltage.

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Interface-Driven Phenomena in Solids: Thermodynamics, Kinetics and Chemistry

JOM

Abdeljawad, Fadi F.; Foiles, Stephen M.

The study of materials interfaces dates back over a century. In solid systems and from an engineering perspective, free surfaces and internal (grain and/or phase) boundaries influence a wide range of properties, such as thermal, electrical and optical transport, and mechanical ones. The properties and the role of interfaces has been discussed extensively in various reviews such as by Sutton and Balluffi. As the characteristic feature size of a materials system (i.e., grain size) is decreased to the nanometer scale, interface-driven physics is expected to dominate due to the increased density of such planar defects. Moreover, interfacial attributes, thermodynamics, and mobility play a key role in phase transformations, such as solidification dynamics and structural transitions in solids, and in homogenization and microstructural evolution processes, such as grain growth, coarsening, and recrystallization. In summary, the set of articles published in this special topic titled: “Interface-Driven Phenomena in Solids: Thermodynamics, Kinetics and Chemistry” covers topics related to microstructure evolution, segregation/adsorption phenomena and interface interactions with other materials defects.

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Mini-Ckpts: Surviving OS failures in persistent memory

Proceedings of the International Conference on Supercomputing

Fiala, David; Mueller, Frank; Ferreira, Kurt; Engelmann, Christian

Concern is growing in the high-performance computing (HPC) community on the reliability of future extreme- scale systems. Current efforts have focused on appli- cation fault-tolerance rather than the operating system (OS), despite the fact that recent studies have suggested that failures in OS memory may be more likely. The OS is critical to a system's correct and efficient operation of the node and processes it governs-and the parallel na- ture of HPC applications means any single node failure generally forces all processes of this application to ter- minate due to tight communication in HPC. Therefore, the OS itself must be capable of tolerating failures in a robust system. In this work, we introduce mini-ckpts, a framework which enables application survival despite the occurrence of a fatal OS failure or crash. minickpts achieves this tolerance by ensuring that the crit- ical data describing a process is preserved in persistent memory prior to the failure. Following the failure, the OS is rejuvenated via a warm reboot and the applica- tion continues execution effectively making the failure and restart transparent. The mini-ckpts rejuvenation and recovery process is measured to take between three to six seconds and has a failure-free overhead of between 3-5% for a number of key HPC workloads. In contrast to current fault-tolerance methods, this work ensures that the operating and runtime systems can continue in the presence of faults. This is a much finer-grained and dynamic method of fault-tolerance than the current coarse-grained application-centric methods. Handling faults at this level has the potential to greatly reduce overheads and enables mitigation of additional faults.

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The role of spray-enhanced swirl flow for combustion stabilization in a stratified-charge DISI engine

Combustion and Flame

Sjoberg, Carl M.; Zeng, Wei; Reuss, David L.; Hu, Zongjie

Implementation of spray-guided stratified-charge direct-injection spark-ignited (DISI) engines is inhibited by the occurrence of misfire and partial burns. Engine-performance tests demonstrate that increasing engine speed induces combustion instability, but this deterioration can be prevented by generating swirling flow during the intake stroke. In-cylinder pressure-based heat-release analysis reveals that the appearance of poor-burn cycles is not solely dependent on the variability of early flame-kernel growth. Cycles can experience burning-rate regression during later combustion stages and may or may not recover before the end of the cycle. Thermodynamic analysis and optical diagnostics are used here to clarify why swirl improves the combustion repeatability from cycle to cycle.The fluid dynamics of swirl/spray interaction was previously demonstrated using high-speed PIV measurements of in-cylinder motored flow. It was found that the sprays of the multi-hole injector redistribute the intake-generated swirl flow momentum, thereby creating a better-centered higher angular-momentum vortex with reduced variability. The engine operation with high swirl was found to have significant improvement in cycle-to-cycle variations of both flow pattern and flow momentum.This paper is an extension of the previous work. Here, PIV measurements and flame imaging are applied to fired operation for studying how the swirl flow affects variability of ignition and subsequent combustion phases. PIV results for fired operation are consistent with the measurements made of motored flow. They demonstrate that the spark-plasma motion is highly correlated with the direction of the gas flow in the vicinity of the spark-plug gap. Without swirl, the plasma is randomly stretched towards either side of the spark plug, causing variability in the ignition of the two spray plumes that are straddling the spark plug. In contrast, swirl flow always convects the spark plasma towards one spray plume, causing a more repeatable ignition. The swirl decreases local RMS velocity, consistent with an observed reduction of early-burn variability. Broadband flame imaging demonstrates that with swirl, the flame consistently propagates in multiple directions to consume fuel-air mixtures within the piston bowl. In contrast, operation without swirl displays higher variability of flame-spread patterns, occasionally causing the appearance of partial-burn cycles.

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A cross-enclave composition mechanism for exascale system software

Proceedings of the 6th International Workshop on Runtime and Operating Systems for Supercomputers Ross 2016 in Conjunction with Hpdc 2016

Evans, Noah; Foulk, James W.; Kocoloski, Brian; Lange, John R.; Lang, Michael; Bridges, Patrick G.

As supercomputers move to exascale, the number of cores per node continues to increase, but the I/O bandwidth between nodes is increasing more slowly. This leads to computational power outstripping I/O bandwidth. This growth, in turn, encourages moving as much of an HPC workflow as possible onto the node in order to minimize data movement. One particular method of application composition, enclaves, co-locates different operating systems and runtimes on the same node where they communicate by in situ communication mechanisms. In this work, we describe a mechanism for communicating between composed applications. We implement a mechanism using Copy onWrite cooperating with XEMEM shared memory to provide consistent, implicitly unsynchronized communication across enclaves. We then evaluate this mechanism using a composed application and analytics between the Kitten Lightweight Kernel and Linux on top of the Hobbes Operating System and Runtime. These results show a 3% overhead compared to an application running in isolation, demonstrating the viability of this approach.

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An adiabatic/diabatic polarization beam splitter

5th IEEE Photonics Society Optical Interconnects Conference, OI 2016

Cai, Hong; Boynton, Nicholas; Lentine, Anthony L.; Pomerene, Andrew; Trotter, Douglas C.; Starbuck, Andrew L.; Davids, Paul; Derose, Christopher

We demonstrate an on-chip polarization beam splitter (PBS), which is adiabatic for the transverse magnetic mode, and diabatic for the transverse electric mode. The PBS has a simple structure that is tolerant to manufacturing variations and exhibits high polarization extinction ratios over a wide bandwidth.

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Optical networks for high-performance computing: Promises and perils

5th IEEE Photonics Society Optical Interconnects Conference, OI 2016

Rodrigues, Arun

Optical networks hold great promise for improving the performance of supercomputers, yet they have always proven just out of reach. This talk will examine the potential of optical interconnects, barriers to adoption, and possible solutions from hardware/software co-design.

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A cross-enclave composition mechanism for exascale system software

Proceedings of the 6th International Workshop on Runtime and Operating Systems for Supercomputers, ROSS 2016 - In conjunction with HPDC 2016

Evans, Noah; Foulk, James W.; Kocoloski, Brian; Lange, John R.; Lang, Michael; Bridges, Patrick G.

As supercomputers move to exascale, the number of cores per node continues to increase, but the I/O bandwidth between nodes is increasing more slowly. This leads to computational power outstripping I/O bandwidth. This growth, in turn, encourages moving as much of an HPC workflow as possible onto the node in order to minimize data movement. One particular method of application composition, enclaves, co-locates different operating systems and runtimes on the same node where they communicate by in situ communication mechanisms. In this work, we describe a mechanism for communicating between composed applications. We implement a mechanism using Copy onWrite cooperating with XEMEM shared memory to provide consistent, implicitly unsynchronized communication across enclaves. We then evaluate this mechanism using a composed application and analytics between the Kitten Lightweight Kernel and Linux on top of the Hobbes Operating System and Runtime. These results show a 3% overhead compared to an application running in isolation, demonstrating the viability of this approach.

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Mid-infrared quantum-dot quantum cascade laser: A theoretical feasibility study

Photonics

Michael, Stephan; Chow, Weng W.; Schneider, Hans C.

In the framework of a microscopic model for intersubband gain from electrically pumped quantum-dot structures we investigate electrically pumped quantum-dots as active material for a mid-infrared quantum cascade laser. Our previous calculations have indicated that these structures could operate with reduced threshold current densities while also achieving a modal gain comparable to that of quantum well active materials. Here, we study the influence of two important quantum-dot material parameters, namely inhomogeneous broadening and quantum-dot sheet density, on the performance of a proposed quantum cascade laser design. In terms of achieving a positive modal net gain, a high quantum-dot density can compensate for moderately high inhomogeneous broadening, but at a cost of increased threshold current density. However, by minimizing quantum-dot density with presently achievable inhomogeneous broadening and total losses, significantly lower threshold densities than those reported in quantum-well quantum-cascade lasers are predicted by our theory.

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Theoretical kinetics of O + C2H4

Proceedings of the Combustion Institute

Li, Xiaohu; Jasper, Ahren W.; Zador, Judit; Miller, James A.; Klippenstein, Stephen J.

The reaction of atomic oxygen with ethylene is a fundamental oxidation step in combustion and is prototypical of reactions in which oxygen adds to double bonds. For 3O+C2H4 and for this class of reactions generally, decomposition of the initial adduct via spin-allowed reaction channels on the triplet surface competes with intersystem crossing (ISC) and a set of spin-forbidden reaction channels on the ground-state singlet surface. The two surfaces share some bimolecular products but feature different intermediates, pathways, and transition states. In addition, the overall product branching is therefore a sensitive function of the ISC rate. The 3O+C2H4 reaction has been extensively studied, but previous experimental work has not provided detailed branching information at elevated temperatures, while previous theoretical studies have employed empirical treatments of ISC. Here we predict the kinetics of 3O+C2H4 using an ab initio transition state theory based master equation (AITSTME) approach that includes an a priori description of ISC. Specifically, the ISC rate is calculated using Landau–Zener statistical theory, consideration of the four lowest-energy electronic states, and a direct classical trajectory study of the product branching immediately after ISC. The present theoretical results are largely in good agreement with existing low-temperature experimental kinetics and molecular beam studies. Good agreement is also found with past theoretical work, with the notable exception of the predicted product branching at elevated temperatures. Above ~1000 K, we predict CH2CHO+H and CH2+CH2O as the major products, which differs from the room temperature preference for CH3+HCO (which is assumed to remain at higher temperatures in some models) and from the prediction of a previous detailed master equation study.

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Single objective light-sheet microscopy for high-speed whole-cell 3D super-resolution

Biomedical Optics Express

James, Conrad D.; Finnegan, Patrick S.; Edwards, Thayne L.; Meddens, Marjolein B.M.; Liu, Sheng; Lidke, Keith A.

We have developed a method for performing light-sheet microscopy with a single high numerical aperture lens by integrating reflective side walls into a microfluidic chip. These 45° side walls generate light-sheet illumination by reflecting a vertical light-sheet into the focal plane of the objective. Light-sheet illumination of cells loaded in the channels increases image quality in diffraction limited imaging via reduction of out-of-focus background light. Single molecule super-resolution is also improved by the decreased background resulting in better localization precision and decreased photo-bleaching, leading to more accepted localizations overall and higher quality images. Moreover, 2D and 3D single molecule superresolution data can be acquired faster by taking advantage of the increased illumination intensities as compared to wide field, in the focused light-sheet.

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Annual Groundwater Monitoring Report Calendar Year 2015

Skelly, Michael; Copland, John R.; Griffith, Stacy; Jackson, Timmie O.; Li, Jun; Lum, Clinton C.L.; Mitchell, Michael M.

Sandia National Laboratories, New Mexico (SNL/NM) is a government-owned/contractor-operated laboratory. Sandia Corporation (Sandia), a wholly owned subsidiary of Lockheed Martin Corporation, manages and operates SNL/NM for the U.S. Department of Energy (DOE), National Nuclear Security Administration (NNSA). The DOE/NNSA Sandia Field Office administers the contract and oversees contractor operations at the site. Sandia conducts two types of groundwater surveillance monitoring at SNL/NM: (1) on a site-wide basis as part of the SNL/NM Long-Term Stewardship (LTS) Program's Groundwater Monitoring Program (GMP) Groundwater Surveillance Task and (2) as site-specific groundwater monitoring at LTS/Environmental Restoration (ER) Operations sites with ongoing groundwater investigations.

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Xyce™ Parallel Electronic Simulator Users' Guide, Version 6.5

Keiter, Eric R.; Aadithya, Karthik V.; Mei, Ting; Russo, Thomas V.; Schiek, Richard; Sholander, Peter E.; Thornquist, Heidi K.; Verley, Jason C.

This manual describes the use of the Xyce Parallel Electronic Simulator. Xyce has been designed as a SPICE-compatible, high-performance analog circuit simulator, and has been written to support the simulation needs of the Sandia National Laboratories electrical designers. This development has focused on improving capability over the current state-of-the-art in the following areas: Capability to solve extremely large circuit problems by supporting large-scale parallel computing platforms (up to thousands of processors). This includes support for most popular parallel and serial computers. A differential-algebraic-equation (DAE) formulation, which better isolates the device model package from solver algorithms. This allows one to develop new types of analysis without requiring the implementation of analysis-specific device models. Device models that are specifically tailored to meet Sandia's needs, including some radiation- aware devices (for Sandia users only). Object-oriented code design and implementation using modern coding practices. Xyce is a parallel code in the most general sense of the phrase -- a message passing parallel implementation -- which allows it to run efficiently a wide range of computing platforms. These include serial, shared-memory and distributed-memory parallel platforms. Attention has been paid to the specific nature of circuit-simulation problems to ensure that optimal parallel efficiency is achieved as the number of processors grows. The information herein is subject to change without notice. Copyright © 2002-2016 Sandia Corporation. All rights reserved.

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Xyce™ Parallel Electronic Simulator Reference Guide, Version 6.5

Keiter, Eric R.; Aadithya, Karthik V.; Mei, Ting; Russo, Thomas V.; Schiek, Richard; Sholander, Peter E.; Thornquist, Heidi K.; Verley, Jason C.

This document is a reference guide to the Xyce Parallel Electronic Simulator, and is a companion document to the Xyce Users’ Guide. The focus of this document is (to the extent possible) exhaustively list device parameters, solver options, parser options, and other usage details of Xyce. This document is not intended to be a tutorial. Users who are new to circuit simulation are better served by the Xyce Users’ Guide. The information herein is subject to change without notice. Copyright © 2002-2016 Sandia Corporation. All rights reserved.

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The Password Problem

Walkup, Elizabeth

Passwords are an ubiquitous, established part of the Internet today, but they are also a huge security headache. Single sign-on, OAuth, and password managers are some of the solutions to this problem. OAuth is a new, popular method that allows people to use large, common authentication providers for many web applications. However, it comes at the expense of some privacy: OAuth makes users easy to track across websites, applications, and devices. Password managers put the power in the hands of the users, but this vulnerability survey reveals that you have to be extremely careful which program you choose. All in all, password managers are the solution of choice for home users and small organizations, but large companies will probably want to invest in their own SSO solutions.

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Measuring the radiative properties of astrophysical matter using the Z x-ray source

Bailey, James E.; Nagayama, Taisuke; Loisel, Guillaume P.; Rochau, G.A.; Blancard, C.; Colgan, J.; Cosse, Ph; Faussurier, G.; Fontes, C.J.; Gilleron, F.; Golovkin, I.; Hansen, Stephanie B.; Iglesias, C.A.; Kilcrease, D.P.; Macfarlane, Joseph J.; Mancini, Roberto C.; Nahar, S.N.; Orban, C.; Pain, J.C.; Pradhan, A.K.; Sherrill, M.; Wilson, B.G.

Abstract not provided.

Procedure to Determine Coefficients for the Sandia Array Performance Model (SAPM)

King, Bruce H.; Hansen, Clifford; Riley, Daniel; Robinson, Charles D.; Pratt, Larry

The Sandia Array Performance Model (SAPM), a semi-empirical model for predicting PV system power, has been in use for more than a decade. While several studies have presented comparisons of measurements and analysis results among laboratories, detailed procedures for determining model coefficients have not yet been published. Independent test laboratories must develop in-house procedures to determine SAPM coefficients, which contributes to uncertainty in the resulting models. Here we present a standard procedure for calibrating the SAPM using outdoor electrical and meteorological measurements. Analysis procedures are illustrated with data measured outdoors for a 36-cell silicon photovoltaic module.

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DIAGNOSING MAGNETIZED LINER INERTIAL FUSION EXPERIMENTS USING NEUTRON DIAGNOSTICS ON THE Z ACCELERATOR

Hahn, Kelly; Chandler, Gordon A.; Ruiz, Carlos L.; Cooper, Gary; Gomez, Matthew R.; Slutz, Stephen A.; Sefkow, Adam B.; Sinars, Daniel; Hansen, Stephanie B.; Knapp, P.F.; Schmit, Paul; Harding, Eric H.; Jennings, Christopher A.; Awe, Thomas J.; Geissel, Matthias; Rovang, Dean C.; Torres, Jose; Bur, James A.; Cuneo, Michael E.; Glebov, V.Y.; Harvey-Thompson, Adam J.; Hess, Mark H.; Johns, Owen; Jones, Brent M.; Lamppa, Derek C.; Lash, Joel S.; Martin, Matthew R.; Mcbride, Ryan; Peterson, K.J.; Porter, John L.; Reneker, Joseph; Robertson, G.K.; Rochau, G.A.; Savage, Mark E.; Smith, Ian C.; Styron, Jedediah D.; Vesey, Roger A.

Abstract not provided.

Results 41401–41600 of 99,299
Results 41401–41600 of 99,299