DOE Fellow, Andres Cremisini, completed a 10-week internship with Sandia National Laboratories (SNL) in Albuquerque, New Mexico. Under the management of Kristopher Klingler and the mentorship of Jon Bradley, he was tasked with conceiving and coding a realistic weather model for use in physical security applications. The objective was to make a weather model that could use real data to accurately predict wind and precipitation conditions at any location of interest on the globe at any user-determined time. The intern received guidance on software design, the C++ programming language and clear communication of project goals and ongoing progress. In addition, Mr. Cremisini was given license to structure the program however he best saw fit, an experience that will benefit ongoing research endeavors.
The objective of this report is to determine the feasibility of a combined pulsed - power accelerator machine, similar to HERMES - III, with the Annular Core Research Reactor (ACRR) Fueled - Ring External Cavity (FREC - II) in a new facility. The document is conceptual in nature, and includes some neutronic analysis that i llustrates that that the physics of such a concept would be feasible. There would still be many engineering design considerations and issues that would need to be investigated in order to determine the true viability of such a concept. This report does n ot address engineering design details, the cost of such a facility, or what would be required to develop the safety authorization of the concept. The radiation requirements for the "on - target" gamma - ray dose and dose rate are not addressed in this report . It is assumed that if the same general on - target specifications for a HERMES - III type machine could be met with the proposed concept, that the machine would b e considered highly useful as a radiation effects sciences platform. In general, the combined accelerator/ACRR reactor concept can be shown to be feasible with no major issues that would preclude the usefulness of such a facility. The new facility would provide a capability that currently does not exist in the radiation testing complex.
The International Biological and Chemical Threat Reduction Program at Sandia National Laboratories is developing a 15 - year technology road map in support the United States Government efforts to reduce international chemical and biological dangers . In 2017, the program leadership chartered an analysis team to explore dangers in the future international chemical and biological landscape through engagements with national security experts within and beyond Sandia to gain a multidisciplinary perspective on the future . This report offers a hi gh level landscape of future chemical and biological dangers based upon analysis of those engagements and provides support for further technology road map development.
We study the optimization of an energy function used by the meshing community to measure and improve mesh quality. This energy is non-traditional because it is dependent on both the primal triangulation and its dual Voronoi (power) diagram. The energy is a measure of the mesh's quality for usage in Discrete Exterior Calculus (DEC), a method for numerically solving PDEs. In DEC, the PDE domain is triangulated and this mesh is used to obtain discrete approximations of the continuous operators in the PDE. The energy of a mesh gives an upper bound on the error of the discrete diagonal approximation of the Hodge star operator. In practice, one begins with an initial mesh and then makes adjustments to produce a mesh of lower energy. However, we have discovered several shortcomings in directly optimizing this energy, e.g. its non-convexity, and we show that the search for an optimized mesh may lead to mesh inversion (malformed triangles). We propose a new energy function to address some of these issues.
The FY18Q1 milestone of the ECP/VTK-m project includes the implementation of a multiblock data set, the completion of a gradients filtering operation, and the release of version 1.1 of the VTK-m software. With the completion of this milestone, the new multiblock data set allows us to iteratively schedule algorithms on composite data structures such as assemblies or hierarchies like AMR. The new gradient algorithms approximate derivatives of fields in 3D structures with finite differences. Finally, the release of VTK-m version 1.1 tags a stable release of the software that can more easily be incorporated into external projects.
We propose a porous materials analysis pipeline using persistent homology. We rst compute persistent homology of binarized 3D images of sampled material subvolumes. For each image we compute sets of homology intervals, which are represented as summary graphics called persistence diagrams. We convert persistence diagrams into image vectors in order to analyze the similarity of the homology of the material images using the mature tools for image analysis. Each image is treated as a vector and we compute its principal components to extract features. We t a statistical model using the loadings of principal components to estimate material porosity, permeability, anisotropy, and tortuosity. We also propose an adaptive version of the structural similarity index (SSIM), a similarity metric for images, as a measure to determine the statistical representative elementary volumes (sREV) for persistence homology. Thus we provide a capability for making a statistical inference of the uid ow and transport properties of porous materials based on their geometry and connectivity.
To support more rigorous analysis on global security issues at Sandia National Laboratories (SNL), there is a need to develop realistic data sets without using "real" data or identifying "real" vulnerabilities, hazards or geopolitically embarrassing shortcomings. In response, an interdisciplinary team led by subject matter experts in SNL's Center for Global Security and Cooperation (CGSC) developed a hypothetical case description. This hypothetical case description assigns various attributes related to international SNF transportation that are representative, illustrative and indicative of "real" characteristics of "real" countries. There is no intent to identify any particular country and any similarity with specific real-world events is purely coincidental. To support the goal of this report to provide a case description (and set of scenarios of concern) for international SNF transportation inclusive of as much "real-world" complexity as possible -- without crossing over into politically sensitive or classified information -- this SAND report provides a subject matter expert-validated (and detailed) description of both technical and political influences on the international transportation of spent nuclear fuel.
Sandia National Laboratories is the largest of the Department of Energy national laboratories with more than 13,000 staff spread across its two main campuses in New Mexico and California. For more than 60 years, the Sandia National Laboratories campus in Livermore, California has delivered cutting-edge science and technology solutions to resolve the nation’s most challenging and complex problems. As a multidisciplinary laboratory, Sandia draws from virtually every science and engineering discipline to address challenges in energy, homeland security, cybersecurity, climate, and biosecurity. Today, collaboration is vital to ensuring that the Lab stays at the forefront of science and technology innovation. Partnerships with industry, state, and local governments, and California universities help drive innovation and economic growth in the region. Sandia contributed to California’s regional and statewide economy with more than $145 million in contracts to California companies, $92 million of which goes to California small businesses. In addition, Sandia engages the community directly by running robust STEM education programs for local schools and administering community giving programs. Meanwhile, investments like the Livermore Valley Open Campus (LVOC), an innovation hub supported by LLNL and Sandia, help catalyze the local economy.
This milestone was focused on deploying and verifying a “sliding-mesh interface,” and establishing baseline timings for blade-resolved simulations of a sub-MW-scale turbine. In the ExaWind project, we are developing both sliding-mesh and overset-mesh approaches for handling the rotating blades in an operating wind turbine. In the sliding-mesh approach, the turbine rotor and its immediate surrounding fluid are captured in a “disk” that is embedded in the larger fluid domain. The embedded fluid is simulated in a coordinate system that rotates with the rotor. It is important that the coupling algorithm (and its implementation) between the rotating and inertial discrete models maintains the accuracy of the numerical methods on either side of the interface, i.e., the interface is “design order.”
This workplan addresses filler attributes (i.e., possible requirements), assumptions needed for analysis, selection of filler materials, testing needs, and a long-range perspective on R&D activities leading to filler demonstration and a safety basis for implementation.
Purpose: Water vapor trapped in encapsulation materials or enclosed volumes leads to corrosion issues for critical NW components. Sandia National Laboratories has created a new diagnostic to indicate the presence of water in weapon systems. Impact: Component exposure to water now can be determined instantly, without need for costly, time-consuming analytical methods.
The experimental breeder reactor (EBR-II) used fuel with a layer of sodium surrounding the uranium-zirconium fuel to improve heat transfer. Disposing of EBR-II fuel in a geologic repository without treatment is not prudent because of the potentially energetic reaction of the sodium with water. In 2000, the US Department of Energy (DOE) decided to treat the sodium-bonded fuel with an electrorefiner (ER), which produces metallic uranium product, a metallic waste, mostly from the cladding, and the salt waste in the ER, which contains most of the actinides and fission products. Two waste forms were proposed for disposal in a mined repository; the metallic waste, which was to be cast into ingots, and the ER salt waste, which was to be further treated to produce a ceramic waste form. However, alternative disposal pathways for metallic and salt waste streams may reduce the complexity. For example, performance assessments show that geologic repositories can easily accommodate the ER salt waste without treating it to form a ceramic waste form. Because EBR-II was used for atomic energy defense activities, the treated waste likely meets the definition of transuranic waste. Hence, disposal at the Waste Isolation Pilot Plant (WIPP) in southern New Mexico, may be feasible. This report reviews the direct disposal pathway for ER salt waste and describes eleven tasks necessary for implementing disposal at WIPP, provided space is available, DOE decides to use this alternative disposal pathway in an updated environmental impact statement, and the State of New Mexico grants permission.
The Sandia Analysis Workbench (SAW) project has developed and deployed a production capability for SIERRA computational mechanics analysis workflows. However, the electrical analysis workflow capability requirements have only been demonstrated in early prototype states, with no real capability deployed for analysts’ use. This milestone aims to improve the electrical analysis workflow capability (via SAW and related tools) and deploy it for ongoing use. We propose to focus on a QASPR electrical analysis calibration workflow use case. We will include a number of new capabilities (versus today’s SAW), such as: 1) support for the XYCE code workflow component, 2) data management coupled to electrical workflow, 3) human-in-theloop workflow capability, and 4) electrical analysis workflow capability deployed on the restricted (and possibly classified) network at Sandia. While far from the complete set of capabilities required for electrical analysis workflow over the long term, this is a substantial first step toward full production support for the electrical analysts.
This report presents a detailed process for compact model parameter extraction for DC circuit Zener diodes. Following the traditional approach of Zener diode parameter extraction, circuit model representation is defined and then used to capture the different operational regions of a real diode's electrical behavior. The circuit model contains 9 parameters represented by resistors and characteristic diodes as circuit model elements. The process of initial parameter extraction, the identification of parameter values for the circuit model elements, is presented in a way that isolates the dependencies between certain electrical parameters and highlights both the empirical nature of the extraction and portions of the real diode physical behavior which of the parameters are intended to represent. Optimization of the parameters, a necessary part of a robost parameter extraction process, is demonstrated using a 'Xyce-Dakota' workflow, discussed in more detail in the report. Among other realizations during this systematic approach of electrical model parameter extraction, non-physical solutions are possible and can be difficult to avoid because of the interdependencies between the different parameters. The process steps described are fairly general and can be leveraged for other types of semiconductor device model extractions. Also included in the report are recommendations for experiment setups for generating optimum dataset for model extraction and the Parameter Identification and Ranking Table (PIRT) for Zener diodes.
Kaneshige, Michael; Rabbi, Md F.; Mach, Robert; Catzin, Carlos A.; Stewart, Calvin M.
Simulant polymer bonded explosives are widely used to simulate the mechanical response of real energetic materials. In this paper, the fracture resistance of a simulant polymer bo nded explosive (PBX) is experimentally investigated. The simulant is composed of 80 wt.% soda lime glass beads (SLGB) and 20 wt.% high impact Polystyrene 825 (HIPS). Brazilian disk tests are performed to characterize the tensile and compressive properties. Fracture toughness and energy tests are performed in the semi - circular bending (SCB) configuration on 80, 81, 82, and 83 wt % SLGB compositions. Digital image correlation is performed to record the surface displacements and calculate surface strains during testing. The m icromechanical behavior of ductile and brittle fracture are evaluated using digital microscopy and scanning electron microscopy of the fracture surface. It is determined that (i) the manufacturing process produces a credible simulant of PBX properties, and (ii) the SCB test measures fracture resistance with a reasonable coefficient of variation.
Units Under Tests (UUTs) will be serviced from a "countertop" that's located on the uppermost side of a new temperature chamber. An ergonomic assessment was performed to determine a working height that ensures the technicians will be able to reach the components inside the UUT in a safe and reliable manner. A review of the anthropometric data relative to elbow height was used to make this determination. Nominal work height was 41.89 inches for the population of interest, ranging from 5th to 95th percentile. After adjusting for the height and centerline dimensions of the UUT, the "countertop" was defined to be ~26.0 inches. Next, a range of working heights was defined to accommodate the tasks involved with servicing the UUTs: from 38.0 to 45.8 inches. These values were compared with design guidelines from the general literature. The results were found to converge relatively well with the external references.
Maintaining Continuity of Knowledge (CoK) of spent fuel throughout its life cycle is a key objective of the International Atomic Energy Agency (IAEA). This report describes a project in which two specific technologies, cameras with infrared (IR) imaging capabilities and imaging sonar, were tested to determine their effectiveness in augmenting optical surveillance cameras currently used for maintaining CoK for spent nuclear fuel (SNF) staged in spent fuel pools. Furthermore, the project identifies any modifications required to the technologies to facilitate deployment for international safeguards purposes. This report presents results for the imaging sonar tested at Sandia National Laboratories (SNL) in a mockup spent nuclear fuel pool and for the IR-capable cameras tested by Pacific Northwest National Laboratory (PNNL) in the Oregon State University Training, Research, Isotopes, General Atomics (TRIGA) research reactor.
To quantify the resolution limits of scanning microwave impedance microscopy (sMIM), we created scanning tunneling microscope (STM)-patterned donor nanostructures in silicon composed of 10 nm lines of highly conductive silicon buried under a protective top cap of silicon, and imaged them with sMIM. This dopant pattern is an ideal test of the resolution and sensitivity of the sMIM technique, as it is made with nm-resolution and offers minimal complications from topography convolution. It has been determined that typical sMIM tips can resolve lines down to ∼80 nm spacing, while resolution is independent of tip geometry as extreme tip wear does not change the resolving power, contrary to traditional scanning capacitance microscopy (SCM). Going forward, sMIM is an ideal technique for qualifying buried patterned devices, potentially allowing for quantitative post-fabrication characterization of donor structures, which may be an important tool for the study of atomic-scale transistors and state of the art quantum computation schemes.
Methods developed to reduce interference in a noisy environment, be it radar target responses or effective communications in the presence of noise for mobile phone users, are vital in delivering a clear usable signal. The methods used to render a cleaner signal can also be used to combine signals of various frequencies. Ground Penetrating Radar (GPR) scans over the same area are no exception. This paper explores using an optimization problem solver, the Expectation Maximization (EM) Algorithm, to define the weights to use to combine multiple GPR scans at different frequencies over the same target area. This approach exploits the Gaussian Mixture Model (GMM) feature of the EM algorithm to produce a cleaner image at depth. Our method demonstrates a measured improvement toward producing a cleaner image.
A sample of natural quartzite rock was submerged in deionized water and illuminated with 1.8-J pulses of 527- nm light with 15-ns duration over an area of 3 cm2 [fluence = 0.6 J/cm2]. This relatively low fluence and intensity [40 MW/cm2] were far below the threshold needed for direct ablation via plasma formation or thermal evaporation. With each laser pulse, a small cloud of sub-μm particles was released from the surface and dispersed into the submerging water, forming a long-lived suspension. After one hundred laser pulses, the processing was terminated and the surface of the originally colored quartzite was rendered colorless. The quartzite rock was cut in cross section and the colorless material on the surface was examined with X-ray fluorescence. We report that the transition element Fe was found to be significantly depleted in this colorless layer. This supports the hypothesis that the laser exposure lead to a transient hydrothermal dissolution of the material, followed by a recrystallization process of the SiO2 that preferentially released iron oxides into the submerging water.
The Accelerator Driven System (ADS) as a reactor to produce fissile material, or for partitioning & transmutation purposes, has potential as an inherently safe reactor since it can be shut down by simply turning off the accelerator. Multiple studies have focused on the intranuclear and internuclear physics involved in the spallation process for high-energy projectiles impacting high-Z targets relevant to ADS applications. To quantify spallation neutronics, and thereby fissile material production, generally requires numerical methods such as MCNP, and such calculations are specific to the geometry under consideration. This study uses published cross sections from the ENDF database and an assumed generic cylindrical geometry for the ADS target and fertile blanket to derive analytic expressions for the production of Pu-239 and U-233, without needing to run MCNP codes, yet matching published data.
This paper explores the viability of neural-networkbased classification of ground surface for vehicles. By classifying road surface in near realtime, improvements in vehicle performance (e.g. braking and cornering) may be possible. Classification performance for many combinations of feature encoding and neural network types are compared. The vehicle used here was an An Audi “S3” with a magnetic suspension system on the sport mode. An NI CompactRIO (or cDAQ) module was used to record from a lowing the cDAQ to communicate with the PCB 352C03 one-axis accelerometer. The accelerometer was firmly attached to the windshield of the car. This work focuses on the classification of four road surfaces (asphalt, dirt, concrete, and sand), though larger target sets were also considered. The most accurate method involved a MATLAB feature extraction package with a back-propagation neural network, yielding an overall accuracy of 97%. Lessons learned from this wide exploration of options may extend to other related classification problems.
This supplementary material complements the article and provides additional information to the chemical mechanism used in this work, boundary conditions for the LES con guration and table generation, comparisons of axial velocities, results from a LES/ nite-rate chemistry (FRC) approach, and results from the LES/DTF/SPF approach with a particular chemistry table that is generated using a single strained premixed amelet solution.
Polyurethane foams are used widely for encapsulation and structural purposes because they are inexpensive, straightforward to process, amenable to a wide range of density variations (1 lb/ft3 - 50 lb/ft3), and able to fill complex molds quickly and effectively. Computational model of the filling and curing process are needed to reduce defects such as voids, out-of-specification density, density gradients, foam decomposition from high temperatures due to exotherms, and incomplete filling. This paper details the development of a computational fluid dynamics model of a moderate density PMDI structural foam, PMDI-10. PMDI is an isocyanate-based polyurethane foam, which is chemically blown with water. The polyol reacts with isocyanate to produces the polymer. PMDI- 10 is catalyzed giving it a short pot life: it foams and polymerizes to a solid within 5 minutes during normal processing. To achieve a higher density, the foam is over-packed to twice or more of its free rise density of 10 lb/ft3. The goal for modeling is to represent the expansion, filling of molds, and the polymerization of the foam. This will be used to reduce defects, optimize the mold design, troubleshoot the processed, and predict the final foam properties. A homogenized continuum model foaming and curing was developed based on reaction kinetics, documented in a recent paper; it uses a simplified mathematical formalism that decouples these two reactions. The chemo-rheology of PMDI is measured experimentally and fit to a generalized- Newtonian viscosity model that is dependent on the extent of cure, gas fraction, and temperature. The conservation equations, including the equations of motion, an energy balance, and three rate equations are solved via a stabilized finite element method. The equations are combined with a level set method to determine the location of the foam-gas interface as it evolves to fill the mold. Understanding the thermal history and loads on the foam due to exothermicity and oven curing is very important to the results, since the kinetics, viscosity, and other material properties are all sensitive to temperature. Results from the model are compared to experimental flow visualization data and post-test X-ray computed tomography (CT) data for the density. Several geometries are investigated including two configurations of a mock structural part and a bar geometry to specifically test the density model. We have found that the model predicts both average density and filling profiles well. However, it under predicts density gradients, especially in the gravity direction. Further model improvements are also discussed for future work.
Process efficiency is a crucial parameter for inertia friction welding (IFW) that is largely unknown at the present time. A new method has been developed to determine the transient profile of the IFW process efficiency by comparing the workpiece torque used to heat and deform the joint region to the total torque. Particularly, the former is measured by a torque load cell attached to the non-rotating workpiece while the latter is calculated from the deceleration rate of flywheel rotation. The experimentally-measured process efficiency for IFW of AISI 1018 steel rods is validated independently by the upset length estimated from an analytical equation of heat balance and the flash profile calculated from a finite element based thermal stress model. The transient behaviors of torque and efficiency during IFW are discussed based on the energy loss to machine bearings and the bond formation at the joint interface.
Design and construct a high-bay facility with penthouse mechanical area that meets the physical and functional requirements as described in this document. Using the Modular High Bay Programming Plan, contractor shall validate programming requirements including equipment to be installed; room sizes and quantities; heating, ventilation, and air- conditioning (HVAC) and electrical requirements, including sizing of equipment based on heat load; and other specific needs. Contractor shall provide the design development, engineering, construction drawings, construction and construction administration services required to completely define, document, and construct the facility to the requirements described in the Building XXX Programming Plan and those referenced herein.
Threaded joints are a common fastening method in applications where disassembly may be required. With a fair amount of investigation of static behavior of threaded joints, less emphasis has been placed on the behavior of threaded joints subjected to transient impact loads. Understanding how energy is transferred across threaded joints under impact loading conditions is critical for improved design and optimization for extreme mechanical environments. Many factors, such as pre - torque, pre - tension load, and impact speed can affect how energy is transferred or dissipated across threaded joins. In addition, high-fidelity numerical simulation of mechanical response of threaded components under blast or impact loading requires reliable experiments and subsequent analyses. In this study, the energy dissipation behavior through a threaded joint under impact loading conditions is investigated using a Kolsky tension bar. The aim is to study possible energy dissipation behavior in both time and frequency domains while the threaded joint remains intact. New analytical methods to understand both time-and frequency-domain behavior of threaded joints are presented. Energy dissipation characteristics through steel-to-steel and steel-to-aluminum threaded joints were then investigated with varying parameters such as pre-torque and impact velocity.
Process induced residual stresses commonly occur in composite structures composed of dissimilar materials. These residual stresses form due to differences in the composite materials coefficients of thermal expansion as well as the shrinkage upon cure exhibited by most thermoset polymer matrix materials. Depending upon the specific geometric details of the composite structure and the materials curing parameters, it is possible that these residual stresses can result in interlaminar delamination and fracture within the composite as well as plastic deformation in the structures metallic materials. It is important to consider potential residual stresses when designing composite parts and their manufacturing processes. However, the experimental determination of residual stresses in prototype parts can be prohibitive, both in terms of financial and temporal costs. As an alternative to physical measurement, it is possible for computational tools to be used to quantify potential residual stresses in composite prototype parts. A simplified method for simulating residual stresses was previously validated with two simple bi-material structures. Continuing on, the objective of this study is to further validate the simplified method for simulating residual stresses for bi-material split rings of different composites and layup variations. The validation process uses uncertainty quantification to develop a distribution of possible simulated residual stress states that are compared to experimentally measured residual stress states of fabricated structures similar to those simulated. The results of the comparisons indicate that the proposed finite element modeling approach is capable of accurately simulating the formation of residual stresses in composite structures and a temperature independent material model is adequate within the composites glassy region.
An In-Situ Bioremediation (ISB) Pilot Test Treatability Study is planned at Sandia National Laboratories, New Mexico (SNL/NM) Technical Area-V (TA-V) Groundwater Area of Concern. The Treatability Study is designed to gravity inject an electron-donor substrate and bioaugmentation bacteria into groundwater using an injection well. The constituents of concern (COCs) are nitrate and trichloroethene (TCE). The Pilot Test Treatability Study will evaluate the effectiveness of bioremediation and COC treatment over a prescribed period of time. Results of the pilot test will provide data that will be used to evaluate the cost and effectiveness of a full-scale system.
To quantify the resolution limits of scanning microwave impedance microscopy (sMIM), we created scanning tunneling microscope (STM)-patterned donor nanostructures in silicon composed of 10 nm lines of highly conductive silicon buried under a protective top cap of silicon, and imaged them with sMIM. This dopant pattern is an ideal test of the resolution and sensitivity of the sMIM technique, as it is made with nm-resolution and offers minimal complications from topography convolution. It has been determined that typical sMIM tips can resolve lines down to ∼80 nm spacing, while resolution is independent of tip geometry as extreme tip wear does not change the resolving power, contrary to traditional scanning capacitance microscopy (SCM). Going forward, sMIM is an ideal technique for qualifying buried patterned devices, potentially allowing for quantitative post-fabrication characterization of donor structures, which may be an important tool for the study of atomic-scale transistors and state of the art quantum computation schemes.
The performance of commercial nuclear spent fuel dry storage casks is evaluated through detailed analytical modeling of the system’s thermal performance. A recent investigation has been completed that produced a data set that can be used to test the validity of the modeling presently used to determine cladding temperatures in modern vertical dry casks. To produce these data sets under well-controlled boundary conditions, the dry cask simulator (DCS) was built to study the thermal-hydraulic response of fuel under a variety of heat loads, internal vessel pressures, and external configurations [Durbin and Lindgren, 2017]. The experiments were conducted in Albuquerque, New Mexico where the local ambient atmospheric pressure is typically 83 kPa. The purpose of this handbook is to document the pertinent geometric and material property information needed to perform model validation efforts.
Conventional wisdom in the spacecraft domain is that on-orbit computation is expensive, and thus, information is traditionally funneled to the ground as directly as possible. The explosion of information due to larger sensors, the advancements of Moore's law, and other considerations lead us to revisit this practice. In this article, we consider the trade-off between computation, storage, and transmission, viewed as an energy minimization problem.
Perform an industrial ergonomic assessment to evaluate the new procedures for filling, lifting, and delivering high purity de-ionized water to building 9925. The goal was to improve on the previous method by minimizing/eliminating as much lifting and bending as possible to reduce the potential for overexertion-related injuries.
Resistive memory (ReRAM) shows promise for use as an analog synapse element in energy-efficient neural network algorithm accelerators. A particularly important application is the training of neural networks, as this is the most computationally-intensive procedure in using a neural algorithm. However, training a network with analog ReRAM synapses can significantly reduce the accuracy at the algorithm level. In order to assess this degradation, analog properties of ReRAM devices were measured and hand-written digit recognition accuracy was modeled for the training using backpropagation. Bipolar filamentary devices utilizing three material systems were measured and compared: one oxygen vacancy system, Ta-TaOx, and two conducting metallization systems, Cu-SiO2, and Ag/chalcogenide. Analog properties and conductance ranges of the devices are optimized by measuring the response to varying voltage pulse characteristics. Key analog device properties which degrade the accuracy are update linearity and write noise. Write noise may improve as a function of device manufacturing maturity, but write nonlinearity appears relatively consistent among the different device material systems and is found to be the most significant factor affecting accuracy. This suggests that new materials and/or fundamentally different resistive switching mechanisms may be required to improve device linearity and achieve higher algorithm training accuracy.
Unlike general purpose computer architectures that are comprised of complex processor cores and sequential computation, the brain is innately parallel and contains highly complex connections between computational units (neurons). Key to the architecture of the brain is a functionality enabled by the combined effect of spiking communication and sparse connectivity with unique variable efficacies and temporal latencies. Utilizing these neuroscience principles, we have developed the Spiking Temporal Processing Unit (STPU) architecture which is well-suited for areas such as pattern recognition and natural language processing. In this paper, we formally describe the STPU, implement the STPU on a field programmable gate array, and show measured performance data.
Most existing concepts for hardware implementation of reversible computing invoke an adiabatic computing paradigm, in which individual degrees of freedom (e.g., node voltages) are synchronously transformed under the influence of externallysupplied driving signals. But distributing these "power/clock" signals to all gates within a design while efficiently recovering their energy is difficult. Can we reduce clocking overhead using a ballistic approach, wherein data signals self-propagating between devices drive most state transitions? Traditional concepts of ballistic computing, such as the classic Billiard-Ball Model, typically rely on a precise synchronization of interacting signals, which can fail due to exponential amplification of timing differences when signals interact. In this paper, we develop a general model of Asynchronous Ballistic Reversible Computing (ABRC) that aims to address these problems by eliminating the requirement for precise synchronization between signals. Asynchronous reversible devices in this model are isomorphic to a restricted set of Mealy finite-state machines. We explore ABRC devices having up to 3 bidirectional I/O terminals and up to 2 internal states, identifying a simple pair of such devices that comprises a computationally universal set of primitives. We also briefly discuss how ABRC might be implemented using single flux quanta in superconducting circuits.
To understand the mechanism that controls low-aspect-ratio lithium deposition morphologies for Li-metal anodes in batteries, we conducted direct visualization of Li-metal deposition and stripping behavior through nanoscale in situ electrochemical scanning transmission electron microscopy (EC-STEM) and macroscale-cell electrochemistry experiments in a recently developed and promising solvate electrolyte, 4 M lithium bis(fluorosulfonyl)imide in 1,2-dimethoxyethane. In contrast to published coin cell studies in the same electrolyte, our experiments revealed low Coulombic efficiencies and inhomogeneous Li morphology during in situ observation. We conclude that this discrepancy in Coulombic efficiency and morphology of the Li deposits was dependent on the presence of a compressed lithium separator interface, as we have confirmed through macroscale (not in the transmission electron microscope) electrochemical experiments. Our data suggests that cell compression changed how the solid-electrolyte interphase formed, which is likely responsible for improved morphology and Coulombic efficiency with compression. Furthermore, during the in situ EC-STEM experiments, we observed direct evidence of nanoscale self-discharge in the solvate electrolyte (in the state of electrical isolation). This self-discharge was duplicated in the macroscale, but it was less severe with electrode compression, likely due to a more passivating and corrosion-resistant solid-electrolyte interphase formed in the presence of compression. By combining the solvate electrolyte with a protective LiAl0.3S coating, we show that the Li nucleation density increased during deposition, leading to improved morphological uniformity. Furthermore, self-discharge was suppressed during rest periods in the cycling profile with coatings present, as evidenced through EC-STEM and confirmed with coin cell data.
We present an 8-beam local oscillator (LO) for the astronomically significant [OI] line at 4.7 THz. The beams are generated using a quantum cascade laser (QCL) in combination with a Fourier phase grating. The grating is fully characterized using a third order distributed feedback (DFB) QCL with a single mode emission at 4.7 THz as the input. The measured diffraction efficiency of 74.3% is in an excellent agreement with the calculated result of 75.4% using a 3D simulation. We show that the power distribution among the diffracted beams is uniform enough for pumping an array receiver. To validate the grating bandwidth, we apply a far-infrared (FIR) gas laser emission at 5.3 THz as the input and find a very similar performance in terms of efficiency, power distribution, and spatial configuration of the diffracted beams. Both results represent the highest operating frequencies of THz phase gratings reported in the literature. By injecting one of the eight diffracted 4.7 THz beams into a superconducting hot electron bolometer (HEB) mixer, we find that the coupled power, taking the optical loss into account, is in consistency with the QCL power value.
Polymers confined to the liquid/vapor interface are studied using molecular dynamics simulations. We show that for polymers which are weakly immiscible with the solvent, the density profile perpendicular to the liquid/vapor interface is strongly asymmetric. On the vapor side of the interface, the density distribution falls off as a Gaussian with a decay length on the order of the bead diameter, whereas on the liquid side, the density profile decays as a simple exponential. This result differs from that of a polymer absorbed from a good solvent with the density profile decaying as a power law. As the surface coverage increases, the average end-to-end distance and chain mobility systematically decreases toward that of the homopolymer melt.
Remote Direct Memory Access (RDMA) is expected to be an integral communication mechanism for future exascale systems enabling asynchronous data transfers, so that applications may fully utilize CPU resources while simultaneously sharing data amongst remote nodes. We examine Network-induced Memory Contention (NiMC) on Infiniband networks. We expose the interactions between RDMA, main-memory and cache, when applications and out-of-band services compete for memory resources. We then explore NiMCs resulting impact on application-level performance. For a range of hardware technologies and HPC workloads, we quantify NiMC and show that NiMCs impact grows with scale resulting in up to 3X performance degradation at scales as small as 8K processes even in applications that previously have been shown to be performance resilient in the presence of noise. In addition, this work examines the problem of predicting NiMC's impact on applications by leveraging machine learning and easily accessible performance counters. This approach provides additional insights about the root cause of NiMC and facilitates dynamic selection of potential solutions. Finally, we evaluated three potential techniques to reduce NiMCs impact, namely hardware offloading, core reservation and network throttling.
The salt compounds NaB11H14, Na-7-CB10H13, Li-7-CB10H13, Na-7,8-C2B9H12, and Na-7,9-C2B9H12 all contain geometrically similar, monocharged, nido-undeca(carba)borate anions (i.e., truncated icosohedral-shaped clusters constructed of only 11 instead of 12 {B-H} + {C-H} vertices and an additional number of compensating bridging and/or terminal H atoms). We used first-principles calculations, X-ray powder diffraction, differential scanning calorimetry, neutron vibrational spectroscopy, neutron elastic-scattering fixed-window scans, quasielastic neutron scattering, and electrochemical impedance measurements to investigate their structures, bonding potentials, phase-transition behaviors, anion orientational mobilities, and ionic conductivities compared to those of their closo-poly(carba)borate cousins. All exhibited order-disorder phase transitions somewhere between room temperature and 375 K. All disordered phases appear to possess highly reorientationally mobile anions (> ~1010 jumps s-1 above 300 K) and cation-vacancy-rich, close-packed or body-center-cubic-packed structures [like previously investigated closo-poly(carba)borates]. Moreover, all disordered phases display superionic conductivities but with generally somewhat lower values compared to those for the related sodium and lithium salts with similar monocharged 1-CB9H10- and CB11H12- closo-carbaborate anions. This study significantly expands the known toolkit of solid-state, poly(carba)borate-based salts capable of superionic conductivities and provides valuable insights into the effect of crystal lattice, unit cell volume, number of carbon atoms incorporated into the anion, and charge polarization on ionic conductivity.
Here, a solubility model is presented for ferrous iron hydroxide (Fe(OH)2(s)), hibbingite (Fe2Cl(OH)3(s)), siderite (FeCO3(s)), and chukanovite (Fe2CO3(OH)2(s)). The Pitzer activity coefficient equation was utilized in developing the model to account for the excess free energies of aqueous species in the background solutions of high ionic strength. Solubility limiting minerals were analyzed before and after experiments using X-ray diffraction. Formation of Fe(OH)2(s) was observed in the experiments that were initiated with Fe2Cl(OH)3(s) in Na2SO4 solution. Coexistence of siderite and chukanovite was observed in the experiments in Na2CO3 + NaCl solutions. Two equilibrium constants that had been reported by us for the dissolution of Fe(OH)2(s) and Fe2Cl(OH)3(s) (Nemer et al.) were rederived in this paper, using newer thermodynamic data selected from the literature to maintain internal consistency of the series of our data analyses in preparation, including this paper. Three additional equilibrium constants for the following reactions were determined in this paper: dissolution of siderite and chukanovite and dissociation of the aqueous species Fe(CO3)2–2. Five Pitzer interaction parameters were derived in this paper: β(0), β(1), and Cφ parameters for the species pair Fe+2/SO4–2; β(0) and β(1) parameters for the species pair Na+/Fe(CO3)2–2. Our model predicts that, among the four inorganic ferrous iron minerals, siderite is the stable mineral in two WIPP-related brines (WIPP: Waste Isolation Pilot Plant), i.e., GWB and ERDA6 (Brush and Domski), and the electrochemical equilibrium between elemental iron and siderite provides a low oxygen fugacity (10–91.2 atm) that can keep the actinides at their lowest oxidation states. (Nemer et al., Brush and Domski; references numbered 1 and 2 in the main text).
Sintering refers to a manufacturing process through which mechanically pressed bodies of ceramic (and sometimes metal) powders are heated to drive densification thereby removing the inherit porosity of green bodies. As the body densifies through the sintering process, the ensuing material flow leads to macroscopic deformations of the specimen and as such the final configuration differs form the initial. Therefore, as with any manufacturing step, there is substantial interest in understanding and being able to model the sintering process to predict deformation and residual stress. Efforts in this regard have been pursued for face seals, gear wheels, and consumer products like wash-basins. To understand the sintering process, a variety of modeling approaches have been pursued at different scales.
When multiple blasts occur at different times, the situation arises in which a blast wave is propagating into a medium that has already been shocked. Determining the evolution in shape of the second shock is not trivial, as it is propagating into air that is not only non-uniform, but also non-stationary. To accomplish this task, we employ the method of Kompaneets to determine the shape of a shock in a non-uniform media. We also draw from the work of Korycansky [1] on an off-center explosion in a medium with radially varying density. Extending this to treat non-stationary flow, and making use of approximations to the Sedov solution for the point blast problem, we are able to determine an analytic expression for the evolving shape of the second shock. Specifically, we consider the case of a shock in air at standard ambient temperature and pressure, with the second shock occurring shortly after the original blast wave reaches it, as in a sympathetic detonation.
Singh, Abhishek; Lapp, Justin; Grobbel, Johannes; Reinhold, Jan P.; Olivera, Lamark; Ermanoski, Ivan; Siegel, Nathan P.; Mcdaniel, Anthony H.; Roeb, Martin; Sattler, Christian
Recently a novel design concept of a reactor—the cascading pressure reactor—for the thermochemical fuel production, using a solar-driven redox cycle, was proposed. In this concept, thermal reduction of metal oxide particles is completed in multiple stages, at successively lower pressures. This leads to an order of magnitude decrease in the pumping power demand as compared to a single stage, which in turn increases the solar to fuel efficiency. An important step in the process is the transfer of heat in the form of concentrated solar radiation to the particles, while providing reducing conditions in the space surrounding the particles. In this context, a novel system for heating and reducing particles, with a focus on operating at the small prototype scale (below 20 kW), is investigated. The key goals of the system are continuous operation, uniform heating of the reactive material, the ability to heat reactive material to 1723 K or higher, and flexibility of control. These criteria have led to the conceptual design of a continuous thin-layer particle conveyor, contained in an apertured, windowed cavity and enclosed in a vacuum chamber. This chamber, in combination with a water-splitting chamber and other system components, allows the possibility of testing multiple redox materials without any significant change in the reactor design. The present work shows a potential design for the proposed component, feasibility tests of the physics of moving particles with relevant materials, and series of interconnected numerical models and calculations that can be used to size such a system for the appropriate scales of power and mass flow rates. The use of a unified design strategy has led to efficient development of the system. Experimental investigations of the horizontal motion plate allowed effective determination of motion profiles and bed uniformity. The most important factors determined through the modeling effort were the aperture diameter, which serves as the coupling point between the solar simulator lamp array and the cavity particle heating, and the particle bed thickness, which has a strong effect on the outlet temperature of the particles.
Using scanning tunneling microscopy (STM), we investigate oxide-induced growth pits in Si thin films deposited by molecular beam epitaxy. In the transition temperature range from 2D adatom islanding to step-flow growth, systematic controlled air leaks into the growth chamber induce pits in the growth surface. We show that pits are also correlated with oxygen-contaminated flux from Si sublimation sources. From a thermodynamic standpoint, multilayer growth pits are unexpected in relaxed homoepitaxial growth, whereas oxidation is a known cause for step-pinning, roughening, and faceting on elemental surfaces, both with and without growth flux. Not surprisingly, pits are thermodynamically metastable and heal by annealing to recover a smooth periodic step arrangement. STM reveals new details about the pits' atomistic origins and growth dynamics. Here, we give a model for heterogeneous nucleation of pits by preferential adsorption of Å-sized oxide nuclei at intrinsic growth antiphase boundaries, and subsequent step pinning and bunching around the nuclei.
Li2B12H12, Na2B12H12, and their closo-borate relatives exhibit unusually high ionic conductivity, making them attractive as a new class of candidate electrolytes in solid-state Li- and Na-ion batteries. However, further optimization of these materials requires a deeper understanding of the fundamental mechanisms underlying ultrafast ion conduction. To this end, we use ab initio molecular dynamics simulations and density-functional calculations to explore the motivations for cation diffusion. We find that superionic behavior in Li2B12H12 and Na2B12H12 results from a combination of key structural, chemical, and dynamical factors that introduce intrinsic frustration and disorder. A statistical metric is used to show that the structures exhibit a high density of accessible interstitial sites and site types, which correlates with the flatness of the energy landscape and the observed cation mobility. Furthermore, cations are found to dock to specific anion sites, leading to a competition between the geometric symmetry of the anion and the symmetry of the lattice itself, which can facilitate cation hopping. Finally, facile anion reorientations and other low-frequency thermal vibrations lead to fluctuations in the local potential that enhance cation mobility by creating a local driving force for hopping. We discuss the relevance of each factor for developing new ionic conductivity descriptors that can be used for discovery and optimization of closo-borate solid electrolytes, as well as superionic conductors more generally.
The CABle ANAlysis (CABANA) portion of the EMPHASIS™ suite is designed specifically for the simulation of cable SGEMP. The code can be used to evaluate the response of a specific cable design to threat or to compare and minimize the relative response of difference designs. This document provides user-specific information to facilitate the application of the code to cables of interest.
The Unstructured Time-Domain ElectroMagnetics (UTDEM) portion of the EMPHASIS suite solves Maxwell’s equations using finite-element techniques on unstructured meshes. This document provides user-specific information to facilitate the use of the code for applications of interest.
The discovery of emergent phenomena in 2D materials has sparked substantial research efforts in the materials community. A significant experimental challenge for this field is exerting atomistic control over the structure and composition of the constituent 2D layers and understanding how the interactions between layers drive both structure and properties. While no segregation for single bilayers was observed, segregation of Pb to the surface of three bilayer thick PbSe–SnSe alloy layers was discovered within [(PbxSn1−xSe)1+δ]n(TiSe2)1 heterostructures using electron microscopy. This segregation is thermodynamically favored to occur when PbxSn1−xSe layers are interdigitated with TiSe2 monolayers. DFT calculations indicate that the observed segregation depends on what is adjacent to the PbxSn1−xSe layers. The interplay between interface- and volume-free energies controls both the structure and composition of the constituent layers, which can be tuned using layer thickness.
Measurement of the Hugoniot and sound velocity provides information on the bulk modulus and Grüneisen parameter of a material at extreme conditions. The capability to launch multilayered (copper/aluminum) flyer plates at velocities in excess of 20 km/s with the Sandia Z accelerator has enabled high-precision sound-velocity measurements at previously inaccessible pressures. For these experiments, the sound velocity of the copper flyer must be accurately known in the multi-Mbar regime. Here we describe the development of copper as an absolutely calibrated sound-velocity standard for high-precision measurements at pressures in excess of 400 GPa. Using multilayered flyer plates, we performed absolute measurements of the Hugoniot and sound velocity of copper for pressures from 500 to 1200 GPa. These measurements enabled the determination of the Grüneisen parameter for dense liquid copper, clearly showing a density dependence above the melt transition. Combined with earlier data at lower pressures, these results constrain the sound velocity as a function of pressure, enabling the use of copper as a Hugoniot and sound-velocity standard for pressures up to 1200 GPa.
As device dimensions decrease single displacement effects are becoming more important. We measured the gain degradation in III-V Heterojunction Bipolar Transistors due to single particles using a heavy ion microbeam. Two devices with different sizes were irradiated with various ion species ranging from oxygen to gold to study the effect of the irradiation ion mass on the gain change. From the single steps in the inverse gain (which is proportional to the number of defects) we calculated Cumulative Distribution Functions to help determine design margins. The displacement process was modeled using the Marlowe Binary Collision Approximation (BCA) code. The entire structure of the device was modeled and the defects in the base-emitter junction were counted to be compared to the experimental results. While we found good agreement for the large device, we had to modify our model to reach reasonable agreement for the small device.
Proceedings of LLVM-HPC 2017: 4th Workshop on the LLVM Compiler Infrastructure in HPC - Held in conjunction with SC 2017: The International Conference for High Performance Computing, Networking, Storage and Analysis
Optimizing compilers for task-level parallelism are still in their infancy. This work explores a compiler front end that translates OpenMP tasking semantics to Tapir, an extension to LLVM IR that represents fork-join parallelism. This enables analyses and optimizations that were previously inaccessible to OpenMP codes, as well as the ability to target additional runtimes at code generation. Using a Cilk runtime back end, we compare results to existing OpenMP implementations. Initial performance results for the Barcelona OpenMP task suite show performance improvements over existing implementations.
Many applications, such as PDE based simulations and machine learning, apply BLAS/LAPACK routines to large groups of small matrices. While existing batched BLAS APIs provide meaningful speedup for this problem type, a non-canonical data layout enabling cross-matrix vectorization may provide further significant speedup. In this paper, we propose a new compact data layout that interleaves matrices in blocks according to the SIMD vector length. We combine this compact data layout with a new interface to BLAS/LAPACK routines that can be used within a hierarchical parallel application. Our layout provides up to 14x, 45x, and 27x speedup against OpenMP loops around optimized DGEMM, DTRSM and DGETRF kernels, respectively, on the Intel Knights Landing architecture. We discuss the compact batched BLAS/LAPACK implementations in two libraries, KokkosKernels and Intel® Math Kernel Library. We demonstrate the APIs in a line solver for coupled PDEs. Finally, we present detailed performance analysis of our kernels.
We report in this paper a first principles, multipole-based cable braid electromagnetic penetration model. We apply this formulation to the case of a one-dimensional array of wires, which can be modeled analytically via a multipole-conformal mapping expansion for the wire charges and extension by means of Laplace solutions in bipolar coordinates. We analyze both electric and magnetic penetrations and compare results from the first principles cable braid electromagnetic penetration model to those obtained using the multipole-conformal mapping expansion method. We find results in very good agreement when using up to the octopole moment (for the first principles model), covering a dynamic range of radius-to-half-spacing ratio up to 0.6. These results give us the confidence that our first principles model works within the geometric characteristics of many commercial cables.
We describe a multichannel magnetoencephalography (MEG) system that uses optically pumped magnetometers (OPMs) to sense the magnetic fields of the human brain. The system consists of an array of 20 OPM channels conforming to the human subject's head, a person-sized magnetic shield containing the array and the human subject, a laser system to drive the OPM array, and various control and data acquisition systems. We conducted two MEG experiments: auditory evoked magnetic field and somatosensory evoked magnetic field, on three healthy male subjects, using both our OPM array and a 306-channel Elekta-Neuromag superconducting quantum interference device (SQUID) MEG system. The described OPM array measures the tangential components of the magnetic field as opposed to the radial component measured by most SQUID-based MEG systems. Herein, we compare the results of the OPM- and SQUID-based MEG systems on the auditory and somatosensory data recorded in the same individuals on both systems.
Background: First generation bioethanol production utilizes the starch fraction of maize, which accounts for approximately 60% of the ash-free dry weight of the grain. Scale-up of this technology for fuels applications has resulted in a massive supply of distillers' grains with solubles (DGS) coproduct, which is rich in cellulosic polysaccharides and protein. It was surmised that DGS would be rapidly adopted for animal feed applications, however, this has not been observed based on inconsistency of the product stream and other logistics-related risks, especially toxigenic contaminants. Therefore, efficient valorization of DGS for production of petroleum displacing products will significantly improve the techno-economic feasibility and net energy return of the established starch bioethanol process. In this study, we demonstrate 'one-pot' bioconversion of the protein and carbohydrate fractions of a DGS hydrolysate into C4 and C5 fusel alcohols through development of a microbial consortium incorporating two engineered Escherichia coli biocatalyst strains. Results: The carbohydrate conversion strain E. coli BLF2 was constructed from the wild type E. coli strain B and showed improved capability to produce fusel alcohols from hexose and pentose sugars. Up to 12 g/L fusel alcohols was produced from glucose or xylose synthetic medium by E. coli BLF2. The second strain, E. coli AY3, was dedicated for utilization of proteins in the hydrolysates to produce mixed C4 and C5 alcohols. To maximize conversion yield by the co-culture, the inoculation ratio between the two strains was optimized. The co-culture with an inoculation ratio of 1:1.5 of E. coli BLF2 and AY3 achieved the highest total fusel alcohol titer of up to 10.3 g/L from DGS hydrolysates. The engineered E. coli co-culture system was shown to be similarly applicable for biofuel production from other biomass sources, including algae hydrolysates. Furthermore, the co-culture population dynamics revealed by quantitative PCR analysis indicated that despite the growth rate difference between the two strains, co-culturing didn't compromise the growth of each strain. The q-PCR analysis also demonstrated that fermentation with an appropriate initial inoculation ratio of the two strains was important to achieve a balanced co-culture population which resulted in higher total fuel titer. Conclusions: The efficient conversion of DGS hydrolysates into fusel alcohols will significantly improve the feasibility of the first generation bioethanol process. The integrated carbohydrate and protein conversion platform developed here is applicable for the bioconversion of a variety of biomass feedstocks rich in sugars and proteins.
Bannan, Thomas J.; Murray Booth, A.; Le Breton, Michael; Bacak, Asan; Muller, Jennifer B.A.; Leather, Kimberley E.; Khan, M.A.H.; Lee, James D.; Dunmore, Rachel E.; Hopkins, James R.; Fleming, Zoe L.; Sheps, Leonid; Taatjes, Craig A.; Shallcross, Dudley E.; Percival, Carl J.
Following measurements in the winter of 2012, formic acid (HCOOH) and nitric acid (HNO3) were measured using a chemical ionization mass spectrometer (CIMS) during the Summer Clean Air for London (ClearfLo) campaign in London, 2012. Consequently, the seasonal dependence of formic acid sources could be better understood. A mean formic acid concentration of 1.3 ppb and a maximum of 12.7 ppb was measured which is significantly greater than that measured during the winter campaign (0.63 ppb and 6.7 ppb, respectively). Daily calibrations of formic acid during the summer campaign gave sensitivities of 1.2 ion counts s-1 parts per trillion (ppt) by volume-1 and a limit of detection of 34 ppt. During the summer campaign, there was no correlation between formic acid and anthropogenic emissions such as NOx and CO or peaks associated with the rush hour as was identified in the winter. Rather, peaks in formic acid were observed that correlated with solar irradiance. Analysis using a photochemical trajectory model has been conducted to determine the source of this formic acid. The contribution of formic acid formation through ozonolysis of alkenes is important but the secondary production from biogenic VOCs could be the most dominant source of formic acid at this measurement site during the summer.
Layered materials, e.g., graphene and transition metal (di)chalcogenides, holding great promises in nanoscale device applications have been extensively studied in fundamental chemistry, solid state physics and materials research areas. In parallel, layered oxides (e.g., Aurivillius and Ruddlesden-Popper phases) present an attractive class of materials both because of their rich physics behind and potential device applications. In this work, we report a novel layered oxide material with self-assembled layered supercell structure consisting of two mismatch-layered sublattices of [Bi3O3+δ] and [MO2]1.84 (M = Al/Mn, simply named BAMO), i.e., alternative layered stacking of two mutually incommensurate sublattices made of a three-layer-thick Bi-O slab and a one-layer-thick Al/Mn-O octahedra slab in the out-of-plane direction. Strong room-temperature ferromagnetic and piezoelectric responses as well as anisotropic optical property have been demonstrated with great potentials in various device applications. The realization of the novel BAMO layered supercell structure in this work has paved an avenue toward exploring and designing new materials with multifunctionalities.
Efficient and reversible charge transfer is essential to realizing high-performance solid-state batteries. Efforts to enhance charge transfer at critical electrode-electrolyte interfaces have proven successful, yet interfacial chemistry and its impact on cell function remains poorly understood. Using X-ray photoelectron spectroscopy combined with electrochemical techniques, we elucidate chemical coordination near the LiCoO2-LIPON interface, providing experimental validation of space-charge separation. Space-charge layers, defined by local enrichment and depletion of charges, have previously been theorized and modeled, but the unique chemistry of solid-state battery interfaces is now revealed. Here we highlight the non-Faradaic migration of Li+ ions from the electrode to the electrolyte, which reduces reversible cathodic capacity by ∼15%. Inserting a thin, ion-conducting LiNbO3 interlayer between the electrode and electrolyte, however, can reduce space-charge separation, mitigate the loss of Li+ from LiCoO2, and return cathodic capacity to its theoretical value. This work illustrates the importance of interfacial chemistry in understanding and improving solid-state batteries.
Structurally controlled nanoparticles, such as core-shell nanocomposite particles by combining two or more compositions, possess enhanced or new functionalities that benefited from the synergistic coupling of the two components. Here we report new nanocomposite particles with self-assembled porphyrin arrays as the core surrounded by amorphous silica as the shell. The synthesis of such nanocomposite nanoparticles was conducted through a combined surfactant micelle confined self-assembly and silicate sol-gel process using optically active porphyrin as a functional building block. Depending on kinetic conditions, these particles exhibit structure and function at multiple length scales and locations. At the molecular scale, the porphyrins as the building blocks provide well-defined macromolecular structures for noncovalent self-assembly and unique chemistry for high-yield generation of singlet oxygen for photodynamic therapy (PDT). On the nanoscale, controlled noncovalent interactions of the porphyrin building block result in an extensive self-assembled porphyrin network that enables efficient energy transfer and impressive fluorescence for cell labeling, evidenced by absorption and photoluminescence spectra. Finally, the thin silicate shell on the nanoparticle surface allows easy functionalization, and the resultant targeting porphyrin-silica nanocomposites can selectively destroy tumor cells upon receiving light irradiation.
The availability of freshwater supplies to meet future demand is a growing concern. Water availability metrics are needed to inform future water development decisions. Furthermore, with the help of water managers, water availability was mapped for over 1300 watersheds throughout the 31-contiguous states in the eastern U.S. complimenting a prior study of the west. The compiled set of water availability data is unique in that it considers multiple sources of water (fresh surface and groundwater, wastewater and brackish groundwater); accommodates institutional controls placed on water use; is accompanied by cost estimates to access, treat and convey each unique source of water, and; is compared to projected future growth in consumptive water use to 2030. Although few administrative limits have been set on water availability in the east, water managers have identified 315 fresh surface water and 398 fresh groundwater basins (with 151 overlapping basins) as Areas of Concern (AOCs) where water supply challenges exist due to drought related concerns, environmental flows, groundwater overdraft, or salt water intrusion. This highlights a difference in management where AOCs are identified in the east which simply require additional permitting, while in the west strict administrative limits are established. Although the east is generally considered "water rich" roughly a quarter of the basins were identified as AOCs; however, this is still in strong contrast to the west where 78% of the surface water basins are operating at or near their administrative limit. There was little effort noted on the part of eastern or western water managers to quantify non-fresh water resources.
We describe an all-optical lithography process that can make electrical contact to nanometer-precision donor devices fabricated in silicon using scanning tunneling microscopy (STM). This is accomplished by implementing a cleaning procedure in the STM that allows the integration of metal alignment marks and ion-implanted contacts at the wafer level. Low-temperature transport measurements of a patterned device establish the viability of the process.
Karl, Nicholas; Heimbeck, Martin S.; Everitt, Henry O.; Chen, Hou T.; Taylor, Antoinette J.; Brener, Igal; Benz, Alexander; Reno, John L.; Mendis, Rajind; Mittleman, Daniel M.
Switchable metasurfaces fabricated on a doped epi-layer have become an important platform for developing techniques to control terahertz (THz) radiation, as a DC bias can modulate the transmission characteristics of the metasurface. To model and understand this performance in new device configurations accurately, a quantitative understanding of the bias-dependent surface characteristics is required. We perform THz variable angle spectroscopic ellipsometry on a switchable metasurface as a function of DC bias. By comparing these data with numerical simulations, we extract a model for the response of the metasurface at any bias value. Using this model, we predict a giant bias-induced phase modulation in a guided wave configuration. These predictions are in qualitative agreement with our measurements, offering a route to efficient modulation of THz signals.
Because of the considerable parameter space, efficient theoretical and simulation methods are required to predict the morphology and guide experiments in polymer nanocomposites (PNCs). Unfortunately, theoretical and simulation methods are restricted in their ability to accurately map to experiments based on necessary approximations and numerical limitations. In this study, we provide direct comparisons of two recently developed coarse-grained approaches for modeling polymer nanocomposites (PNCs): polymer nanocomposite field theory (PNC-FT) and dynamic mean-field theory (DMFT). These methods are uniquely suited to efficiently capture mesoscale phase behavior of PNCs in comparison to other theoretical and simulation frameworks. We demonstrate the ability of both methods to capture macrophase separation and describe the thermodynamics of PNCs. We systematically test how the nanoparticle morphology in PNCs is affected by a uniform probability distribution of grafting sites, common in field-based methods, versus random discrete grafting sites on the nanoparticle surface. We also analyze the accuracy of the mean-field approximation in capturing the phase behavior of PNCs. Moreover, the DMFT method introduces the ability to describe nonequilibrium phase behavior while the PNC-FT method is strictly an equilibrium method. With the DMFT method we are able to show the evolution of nonequilibrium states toward their equilibrium state and a qualitative assessment of the dynamics in these systems. These simulations are compared to experiments consisting of polystyrene grafted gold nanorods in a poly(methyl methacrylate) matrix to ensure the model gives results that qualitatively agree with the experiments. This study reveals that nanoparticles in a relatively high matrix molecular weight are trapped in a nonequilibrium state and demonstrates the utility of the DMFT framework in capturing nonequilibrium phase behavior of PNCs. In conclusion, both the PNC-FT and DMFT framework are promising methods to describe the thermodynamic and nonequilibrium phase behavior of PNCs.
In this paper, the authors define a new approach that addresses the challenge of efficiently designing informational artefacts for optimal knowledge acquisition, an important issue in cognitive ergonomics. Termed Industrial Knowledge Design (or InK'D), it draws from information-related (e.g. informatics) and neurosciences-related (e.g. neuroergonomics) disciplines. Although it can be used for a broad scope of communication-driven business functions, our focus as learning professionals is on conveying knowledge for purposes of training, education, and performance support. This paper discusses preliminary principles of InK'D practice that can be employed to maximise the quality and quantity of transferred knowledge through interaction design. The paper codifies tacit knowledge into explicit concepts that can be leveraged by expert and non-expert knowledge designers alike.
IEEE/ACM Transactions on Computational Biology and Bioinformatics
Kolda, Tamara G.; Mohammadi, Shahin; Gleich, David F.; Grama, Ananth
Network alignment has extensive applications in comparative interactomics. Traditional approaches aim to simultaneously maximize the number of conserved edges and the underlying similarity of aligned entities. We propose a novel formulation of the network alignment problem that extends topological similarity to higher-order structures and provides a new objective function that maximizes the number of aligned substructures. This objective function corresponds to an integer programming problem, which is NP-hard. Consequently, we identify a closely related surrogate function whose maximization results in a tensor eigenvector problem. Based on this formulation, we present an algorithm called Triangular AlignMEnt TAME, which attempts to maximize the number of aligned triangles across networks. Using a case study on the NAPAbench dataset, we show that triangular alignment is capable of producing mappings with high node correctness. We further evaluate our method by aligning yeast and human interactomes. Our results indicate that TAME outperforms the state-of-art alignment methods in terms of conserved triangles. In addition, we show that the number of conserved triangles is more significantly correlated, compared to the conserved edge, with node correctness and co-expression of edges. Our formulation and resulting algorithms can be easily extended to arbitrary motifs.
We develop and demonstrate a new, hybrid simulation approach for charged fluids, which combines the accuracy of the nonlocal, classical density functional theory (cDFT) with the efficiency of the Poisson–Nernst–Planck (PNP) equations. The approach is motivated by the fact that the more accurate description of the physics in the cDFT model is required only near the charged surfaces, while away from these regions the PNP equations provide an acceptable representation of the ionic system. We formulate the hybrid approach in two stages. The first stage defines a coupled hybrid model in which the PNP and cDFT equations act independently on two overlapping domains, subject to suitable interface coupling conditions. At the second stage we apply the principles of the alternating Schwarz method to the hybrid model by using the interface conditions to define the appropriate boundary conditions and volume constraints exchanged between the PNP and the cDFT subdomains. Numerical examples with two representative examples of ionic systems demonstrate the numerical properties of the method and its potential to reduce the computational cost of a full cDFT calculation, while retaining the accuracy of the latter near the charged surfaces.
Alkali-free glasses show immense promise for the development of high-energy density capacitors. The high breakdown strengths on single-layer sheets of glass suggest the potential for improved energy densities over existing state-of-the art polymer capacitors. In this paper, we demonstrate the ability to package thin glass to make solid-state capacitors. Individual layers are bonded using epoxy, leading to capacitors that exhibit stable operation over the temperature range -55 °C to +65 °C. This fabrication approach is scalable and allows for proof testing individual layers prior to incorporation of the stack, providing a blueprint for the fabrication of high-energy density capacitors.
In this paper we investigate full-wave simulations of realistic implementations of multifunctional nanoantenna enabled detectors (NEDs). We focus on a 2x2 pixelated array structure that supports two wavelengths of operation. We design each resonating structure independently using full-wave simulations with periodic boundary conditions mimicking the whole infinite array. We then construct a supercell made of a 2x2 pixelated array with periodic boundary conditions mimicking the full NED; in this case, however, each pixel comprises 10-20 antennas per side. In this way, the cross-talk between contiguous pixels is accounted for in our simulations. We observe that, even though there are finite extent effects, the pixels work as designed, each responding at the respective wavelength of operation. This allows us to stress that realistic simulations of multifunctional NEDs need to be performed to verify the design functionality by taking into account finite extent and cross-talk effects.
Surrogate laboratory experiments were conducted to understand how cavities surrounding an explosive event in a bounded material influence the transfer of energy to the surface of the material. Exploding bridgewires were detonated in a cavity that had been created in an optically accessible polymer material. The shock propagation was investigated through five paths, three through spherical cavities of varying size filled with air, one without a cavity and one in air. Shock propagation was imaged using the schlieren technique. The path effects were determined by measuring energy at the polymer surface using a pressure sensor. All cavities were successful at reducing the peak pressure nearly 100% from the case without a cavity, a reduction close to air. The degree of reduction was not uniform over all frequencies. Overall, our findings suggest that cavities influence both the amount and frequency content of the energy transfer from source to surface.