Cyber-secure, resilient energy is paramount to the prosperity of the United States. As the experience and sophistication of cyber adversaries grow, so too must the US power system’s defenses, situational awareness, and response and recovery strategies. Traditionally, power systems were operated with dedicated communication channels to large generators and utility-owned assets but now there is greater reliance on photovoltaic (PV) systems to provide power generation. PV systems often communicate to utilities, aggregators, and other grid operators over the public internet so the power system attack surface has significantly expanded. At the same time, solar energy systems are equipped with a range of grid-support functions, that—if controlled or programmed improperly—present a risk of power system disturbances. This document is a five-year roadmap intended to chart a path for improving cyber security for communication-enabled PV systems with clear roles and responsibilities for government, standards development organizations, PV vendors, and grid operators.
Analysis with the ParaChoice model addresses three barriers from the VTO Multi-Year Program Plan: availability of alternative fuels and electric charging station infrastructure, availability of AFVs and electric drive vehicles, and consumer reluctance to purchase new technologies. In this fiscal year, we first examined the relationship between the availability of alternative fuels and station infrastructure. Specifically, we studied how electric vehicle charging infrastructure affects the ability of EVs to compete with vehicles that rely on mature, conventional petroleum-based fuels. Second, we studied how the availability of less costly AFVs promotes their representation in the LDV fleet. Third, we used ParaChoice trade space analyses to help inform which consumers are reluctant to purchase new technologies. Last, we began analysis of impacts of alternative energy technologies on Class 8 trucks to isolate those that may most efficaciously advance HDV efficiency and petroleum use reduction goals.
In this study, we employ a numerical model to compare the performance of a number of wave energy converter control strategies. The controllers selected for evaluation span a wide range in their requirements for implementation. Each control strategy is evaluated using a single numerical model with a set of sea states to represent a deployment site off the coast of Newport, OR. A number of metrics, ranging from power absorption to kinematics, are employed to provide a comparison of each control strategy's performance that accounts for both relative benefits and costs. The results show a wide range of performances from the different controllers and highlight the need for a holistic design approach which considers control design as a parallel component within the larger process WEC design.
This report summarizes collaborative efforts between Secure Scalable Microgrid and Korean Institute of Energy Research team members . The efforts aim to advance microgrid research and development towards the efficient utilization of networked microgrids . The collaboration resulted in the identification of experimental and real time simulation capabilities that may be leveraged for networked microgrids research, development, and demonstration . Additional research was performed to support the demonstration of control techniques within real time simulation and with hardware in the loop for DC microgrids .
This report describes a new single-station analysis method to estimate the dispersion and uncer- tainty of seismic surface waves using the multiwavelet transform. Typically, when estimating the dispersion of a surface wave using only a single seismic station, the seismogram is decomposed into a series of narrow-band realizations using a bank of narrow-band filters. By then enveloping and normalizing the filtered seismograms and identifying the maximum power as a function of frequency, the group velocity can be estimated if the source-receiver distance is known. However, using the filter bank method, there is no robust way to estimate uncertainty. In this report, I in- troduce a new method of estimating the group velocity that includes an estimate of uncertainty. The method is similar to the conventional filter bank method, but uses a class of functions, called Slepian wavelets, to compute a series of wavelet transforms of the data. Each wavelet transform is mathematically similar to a filter bank, however, the time-frequency tradeoff is optimized. By taking multiple wavelet transforms, I form a population of dispersion estimates from which stan- dard statistical methods can be used to estimate uncertainty. I demonstrate the utility of this new method by applying it to synthetic data as well as ambient-noise surface-wave cross-correlelograms recorded by the University of Nevada Seismic Network.
High-mobility two-dimensional (2D) holes residing in a Ge quantum well are a new electronic system with potentials in quantum computing and spintronics. Since for any electronic material, the effective mass and the g factor are two fundamental material parameters that determine the material response to electric and magnetic fields, measuring these two parameters in this material system is thus an important task that needs to be completed urgently. Because of the quantum confinement in the crystal growth direction (z), the biaxial strain of epitaxial Ge on SiGe, and the valance band nature, both the effective mass and the g factor can show very strong anisotropy. In particular, the in-plane g factor (gip) can be vanishingly small while the perpendicular g factor (gz) can be much larger than 2. Here we report the measurement of gip at very low hole densities using in-plane magneto-resistance measurement performed at the NHMFL.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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 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.
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.
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.
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.
Proceedings of PDSW-DISCS 2017 - 2nd Joint International Workshop on Parallel Data Storage and Data Intensive Scalable Computing Systems - Held in conjunction with SC 2017: The International Conference for High Performance Computing, Networking, Storage and Analysis
Significant challenges exist in the efficient retrieval of data from extreme-scale simulations. An important and evolving method of addressing these challenges is application-level metadata management. Historically, HDF5 and NetCDF have eased data retrieval by offering rudimentary attribute capabilities that provide basic metadata. ADIOS simplified data retrieval by utilizing metadata for each process' data. EMPRESS provides a simple example of the next step in this evolution by integrating per-process metadata with the storage system itself, making it more broadly useful than single file or application formats. Additionally, it allows for more robust and customizable metadata.
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 S.; 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.
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.
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.
Karl, Nicholas; Heimbeck, Martin S.; Everitt, Henry O.; Chen, Hou T.; Taylor, Antoinette J.; Brener, Igal B.; Benz, Alexander; Reno, J.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.
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.
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.
Safety-focused risk analysis and assessment approaches struggle to adequately include malicious, deliberate acts against the nuclear power industry's fissile and waste material, infrastructure, and facilities. Further, existing methods do not adequately address non- proliferation issues. Treating safety, security, and safeguards concerns independently is inefficient because, at best, it may not take explicit advantage of measures that provide benefits against multiple risk domains, and, at worst, it may lead to implementations that increase overall risk due to incompatibilities. What is needed is an integrated safety, security and safeguards risk (or "3SR") framework for describing and assessing nuclear power risks that can enable direct trade-offs and interactions in order to inform risk management processes -- a potential paradigm shift in risk analysis and management. These proceedings of the Sandia ePRA Workshop (held August 22-23, 2017) are an attempt to begin the discussions and deliberations to extend and augment safety focused risk assessment approaches to include security concerns and begin moving towards a 3S Risk approach. Safeguards concerns were not included in this initial workshop and are left to future efforts. This workshop focused on four themes in order to begin building out a the safety and security portions of the 3S Risk toolkit: 1. Historical Approaches and Tools 2. Current Challenges 3. Modern Approaches 4. Paths Forward and Next Steps This report is organized along the four areas described above, and concludes with a summary of key points. 2 Contact: rforres@sandia.gov; +1 (925) 294-2728
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.
In this study, solubility measurements were conducted for sodium polyborates in MgCl2 solutions at 22.5 ± 0.5 °C. According to solution chemistry and XRD patterns, di-sodium tetraborate decahydrate (borax) dissolves congruently, and is the sole solubility-controlling phase, in a 0.01 mol/kg MgCl2 solution: {equation presented} However, in a 0.1 mol/kg MgCl2 solution borax dissolves incongruently and is in equilibrium with di-sodium hexaborate tetrahydrate: {equation presented} In this study, the equilibrium constant (log K0) for Reaction 2 at 25 °C and infinite dilution was determined to be -16.44 ± 0.13 (2σ) based on the experimental data and the Pitzer model for calculations of activity coefficients of aqueous species. In accordance with the log K0 for Reaction 1 from a previous publication from this research group, and log K0 for Reaction 2 from this study, the equilibrium constant for dissolution of di-sodium hexaborate tetrahydrate at 25 °C and at infinite dilution, {equation presented} was derived to be -45.42 ± 0.16 (2σ). The equilibrium constants determined in this study can find applications in many fields. For example, in the field of nuclear waste management, the formation of di-sodium hexaborate tetrahydrate in brines containing magnesium will decrease borate concentrations, making less borate available for interactions with Am(III). In the field of experimental investigations, based on the equilibrium constant for Reaction 2, the experimental systems can be controlled in terms of acidity around neutral pH by using the equilibrium assemblage of borax and di-sodium hexaborate tetrahydrate at 25 °C. As salt lakes and natural brines contain both borate and magnesium as well as sodium, the formation of sodium hexaborate tetrahydrate may influence the chemical evolution of salt lakes and natural brines. Di-sodium hexaborate tetrahydrate is a polymorph of the mineral ameghinite [chemical formula Na2B6O10·4H2O; structural formula NaB3O3(OH)4 or Na2B6O6(OH)8]. Di-sodium hexaborate tetrahydrate could be a precursor of ameghinite and could be transformed when borate deposits are subject to diagenesis.
The Seismo - Hydroacoustic Data Acquisition System (SHDAS) is undergoing evaluation in preparation for its engineering, development, and deployment by the U.S Navy as an ocean bottom seismic monitoring system. At the current stage of development, the production seismometers are being evaluated to confirm their performance prior to packaging and assembly for deployment. The testing of the seismometers is being conducted at the Pinon Flats Observatory (PFO) , supervised by Sandia National Laboratories, U.S Navy, and RP Kromer Consulting. SNL will conduct evaluation of the collected seismometer data and comment on the performance of the seismometers.