Publications

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We used the CTH shock physics code to simulate the explosion of an 18-t chemical explosive at a depth of 250 m. We used the CTH in the two-dimensional axisymmetric (cylindrical) geometry (2DC) and most simulations included fully tamped explosions in wet tuff. Our study focused on parametric studies of three of the traditional strength models available in CTH, namely, geologic-yield, elastic perfectly-plastic von Mises, and Johnson-Cook strength (flow stress) models. We processed CTH results through a code that generates Reduced Displacement Potential (RDP) histories for each simulation. Since RDP is the solution of the linear wave equation in spherical coordinates, it is mainly valid at far-enough distance from the explosion the elastic radius. Among various parameters examined, we found the yield strength to have the greatest effect on the resulting RDP, where the peak RDP reduces almost linearly in log-log space as the yield strength increases. Moreover, an underground chemical explosion results in a cavity whose final diameter is inversely proportional to the material yield strength, i.e., as the material's yield strength increases the resulting final cavity radius decreases. Additionally, we found the choice of explosive material (COMP-C4 versus COMP-B) has minor effects on the peak RDP, where denser COMP-C4 shows higher peak RDP than the less dense COMP-B by a factor of ~1.1. In addition to wet tuff, we studied explosions in dry tuff, salt, and basalt, for a single strength model and yield strength value. We found wet tuff has the highest peak RDP value, followed by dry tuff, salt, and basalt. 2DC simulations of explosions in 11 m radius spherical, hemispherical, and cylindrical cavities showed the RDP signals have much lower magnitude than tamped explosions, where the cavity explosions mimicked nearly decoupled explosions.

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For the PACT center to both develop testing protocols and provide service to the metal halide perovskite (MHP) PV community, PACT will seek modules (mini and full-sized) for testing purposes. To ensure both safety and high-quality samples PACT publishes acceptance criteria to define the minimum characteristics of modules the center will accept for testing. These criteria help to ensure we are accepting technologies that are compatible with our technical facilities and testing equipment and can transition to large scale commercial manufacturing. This module design acceptance criteria document is for research partners (academia, national laboratories) and is different from the acceptance criteria for industry partners.

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In this report broadband microwave spectra were recorded over the 2-18 GHz frequency range for a series of four model aromatic components of lignin; namely, guaiacol (ortho-methoxy phenol, G), syringol (2,6-dimethoxy phenol, S), 4-methyl guaiacol (MG), and 4-vinyl guaiacol (VG), under jet-cooled conditions in the gas phase. Using a combination of ¹³C isotopic data and electronic structure calculations, distortions of the phenyl ring by the substituents on the ring are identified. In all four molecules, the r_C(1)-C(6) bond between the two substituted C-atoms lengthens, leading to clear bond alternation that reflects an increase in the phenyl ring resonance structure with double bonds at r_C(1)-C(2), r_C(3)-C(4) and r_C(5)-C(6). Syringol, with its symmetric methoxy substituents, possesses a microwave spectrum with tunneling doublets in the a-type transitions associated with H-atom tunneling. These splittings were fit to determine a barrier to hindered rotation of the OH group of 1975 cm^-1, a value nearly 50% greater than that in phenol, due to the presence of the intramolecular OH…OCH₃ H-bonds at the two equivalent planar geometries. In 4-methyl guaiacol, methyl rotor splittings are observed and used to confirm and refine an earlier measurement of the three-fold barrier V₃ = 67 cm^-1. Finally, 4-vinyl guaiacol shows transitions due to two conformers differing in the relative orientations of the vinyl and OH groups.

Under IER-305, critical experiments were done with and without molybdenum sleeves on 7uPCX fuel rods. The experiments were done in new critical assembly hardware designed to support the 7uPCX fuel in a 1.55 cm triangular-pitched array.

The generating value from lignin through depolymerization and biological conversion to valuable fuels, chemicals, or intermediates has great promise but is limited by several factors including lack of cost-effective depolymerization methods, toxicity within the breakdown products, and low bioconversion of the breakdown products. High yield depolymerization of natural lignins requires cleaving carbon-carbon bonds in addition to ether bonds. To address that need, we report that a chelator-mediated Fenton reaction can efficiently cleave C-C bonds in sulfonated polymers at or near room temperature, and that unwanted repolymerization can be minimized through optimizing reaction conditions. This method was used to depolymerize lignosulfonate from M_w = 28,000 g/mol to M_w = 800 g/mol. The breakdown products were characterized by SEC, FTIR and NMR and evaluated for bioavailability. The breakdown products are rich in acid, aldehyde, and alcohol functionalities but are largely devoid of aromatics and aliphatic dienes. A panel of nine organisms were tested for the ability to grow on the breakdown products. Growth at a low level was observed for several monocultures on the depolymerized LS in absence of glucose. Much stronger growth was observed in the presence of 0.2% glucose and for one organism we demonstrate doubling of melanin production in the presence of depolymerized LS. The results suggest that this chelator-mediated Fenton method is a promising new approach for biological conversion of lignin into higher value chemicals or intermediates.

Composite structures inherently develop residual stresses during their curing process. Driven predominately by mismatched thermal strains between differing materials or ply orientations, but also affected by curing process phenomena like polymer shrinkage, these residual stresses can lead to failure within composite structures. There are several methods varying in complexity that can be used to model the development of residual stresses, all of which are capable of capturing sufficient detail to understand the residual stress state at the ply level. However, explicitly modeling all plies of a layup in a composite structure can be prohibitively expensive based on the number of plies, structure size, and required element size. The computational cost can be reduced through the homogenization of the composite layup without losing much fidelity of the overall response of the structure. The homogenization process reduces the many plies of a laminate to a single lamina that reduces complexity and increases the mesh size where a single element can span multiple plies. This report focuses on verification and validation efforts for a homogenization process using a suite of finite element simulations rather than an analytic solution derived from classical laminate theory. Initial verification using representative element volumes indicated there was minimal error in the homogenization process; however, this compounded to a small, but acceptable error in strip and split ring experimental composite structures. The error does under predict the residual stress state in the strip and split ring and should be accounted for when simulating composite structures with homogenized properties.

A graph is a mathematical representation of a network; we say it consists of a set of vertices, which are connected by edges. Graphs have numerous applications in various fields, as they can model all sorts of connections, processes, or relations. For example, graphs can model intricate transit systems or the human nervous system. However, graphs that are large or complicated become difficult to analyze. This is why there is an increased interest in the area of graph partitioning, reducing the size of the graph into multiple partitions. For example, partitions of a graph representing a social network might help identify clusters of friends or colleagues. Graph partitioning is also a widely used approach to load balancing in parallel computing. The partitioning of a graph is extremely useful to decompose the graph into smaller parts and allow for easier analysis. There are different ways to solve graph partitioning problems. For this work, we focus on a spectral partitioning method which forms a partition based upon the eigenvectors of the graph Laplacian (details presented in Acer, et. al.). This method uses the LOBPCG algorithm to compute these eigenvectors. LOBPCG can be accelerated by an operator called a preconditioner. For this internship, we evaluate a randomized Cholesky (rchol) preconditioner for its effectiveness on graph partitioning problems with LOBPCG. We compare it with two standard preconditioners: Jacobi and Incomplete Cholesky (ichol). This research was conducted from August to December 2021 in conjunction with Sandia National Laboratories.

Sandia provided technical assistance to the Alaska Ocean Cluster to assess potential market opportunities regarding byproducts of crab in the greater Alaska region. Crab contains a wide variety of proteins, chitin, lipids, minerals, and pigments. Currently, only a small portion of these components are utilized, primarily proteins associated with crab meat. Sandia provided an assessment of the current market landscape and opportunities related to crab byproducts including market size and applications. Sandia subject matter experts conducted an analysis and provide the Alaska Ocean Cluster team with a report describing the state of research and market opportunities offered by Alaska crab byproducts. The final report focused on market opportunities regarding chitosan production, chitin extraction, as well as an overview of the key market players and applications.

This all-inclusive document describes the components, installation, and usage of the Seascape system. Additionally, this manual outlines the step-by-step processes for setting up your own local instance of Seascape, incorporating new datasets and algorithms into Seascape, and how to use the system itself. A brief overview of Seascape is provided in Section 1.2. System components and the various roles of the intended users of the system are described in Section 1.3. Next, steps on how each role uses Seascape are explained in Section 2.1. Finally, the steps to incorporate data into Seascape-DB and an algorithm into Seascape-VV are outlined in Sections 2.2 and 2.3, respectively. Steps to set up an instance of Seascape can be found in Appendix A.1. Finally, Seascape usage can be found in Section 2.1. The appendix includes code examples, frequently asked questions, terminology, and a list of acronyms.

Understanding hydrogen incorporation into palladium requires detailed knowledge of surface and subsurface structure and atomic interactions as surface hydrogen is being embedded. Using density functional theory (DFT), we examine the energies of hydrogen layers of varying coverage adsorbed on Pd(111). Here we find that H–H and H–Pd interactions promote the formation of the well-known ($\sqrt{3}$ x $\sqrt{3}$) phases but also favor an unreported (3 × 3) phase at high H coverages for which we present experimental evidence. We relate the stability of isolated H vacancies of the (3 × 3) phase to the need of H₂ molecules to access bare Pd before they can dissociate. Following higher hydrogen dosage, we observe initial steps of hydride formation, starting with small clusters of subsurface hydrogen. The interaction between H and Pd is complicated by the persistent presence of carbon at the surface. X-ray photoelectron spectroscopy experiments show that trace amounts of carbon, emerging from the Pd bulk despite many surface cleaning cycles, become mobile enough to repopulate the C-depleted surface at temperatures above 200 K. When exposed to hydrogen, these surface carbon atoms react to form benzene, as evidenced by scanning tunneling microscopy observations interpreted with DFT.

As the length scales of materials decrease, the heterogeneities associated with interfaces become almost as important as the surrounding materials. This has led to extensive studies of emergent electronic and magnetic interface properties in superlattices. However, the interfacial vibrations that affect the phonon-mediated properties, such as thermal conductivity, are measured using macroscopic techniques that lack spatial resolution. Although it is accepted that intrinsic phonons change near boundaries, the physical mechanisms and length scales through which interfacial effects influence materials remain unclear. Here we demonstrate the localized vibrational response of interfaces in strontium titanate–calcium titanate superlattices by combining advanced scanning transmission electron microscopy imaging and spectroscopy, density functional theory calculations and ultrafast optical spectroscopy. Structurally diffuse interfaces that bridge the bounding materials are observed and this local structure creates phonon modes that determine the global response of the superlattice once the spacing of the interfaces approaches the phonon spatial extent. Our results provide direct visualization of the progression of the local atomic structure and interface vibrations as they come to determine the vibrational response of an entire superlattice. Direct observation of such local atomic and vibrational phenomena demonstrates that their spatial extent needs to be quantified to understand macroscopic behaviour. Tailoring interfaces, and knowing their local vibrational response, provides a means of pursuing designer solids with emergent infrared and thermal responses.

Alloying is often employed to stabilize nanocrystalline materials against microstructural coarsening. The stabilization process results from the combined effects of thermodynamically reducing the curvature-dominated driving force of grain-boundary motion via solute segregation and kinetically pinning these same grain boundaries by solute drag and Zener pinning. The competition between these stabilization mechanisms depends not only on the grain-boundary character but can also be affected by imposed compositional and thermal fields that further promote or inhibit grain growth. In this work, we study the origin of the stability of immiscible nanocrystalline alloys in both homogeneous and heterogeneous compositional and thermal fields by using a multi-phase-field formulation for anisotropic grain growth with grain-boundary character-dependent segregation properties. This generalized formulation allows us to model the distribution of mobilities of segregated grain boundaries and the role of grain-boundary heterogeneity on solute-induced stabilization. As an illustration, we compare our model predictions to experimental results of microstructures in platinum-gold nanocrystalline alloys. Our results reveal that increasing the initial concentration of available solute progressively slows the rate of grain growth via both heterogeneous grain-boundary segregation and Zener pinning, while increasing the temperature generally weakens thermodynamic stabilization effects due to entropic contributions. Finally, we demonstrate as a proof-of-concept that spatially-varying compositional and thermal fields can be used to construct dynamically-stable, graded, nanostructured materials. We discuss the implications of using such concepts as alternatives to conventional plastic deformation methods.

Mechanisms underlying the mechanically induced amorphization of metal-organic frameworks (MOFs) are of current interest, and both high-pressure experimentation and molecular dynamics simulations have been used to reveal the fundamentals of load bearing, deformation, and pressure-induced amorphization (PIA) in these highly porous materials. Unfortunately, MOFs are typically highly susceptible to amorphization, which limits the conditions under which they can be processed and used. However, their flexible structures can be stabilized at high pressures by incorporating guest species into the framework matrix. In this study, a large-molecule pressure transmitting medium (DAPHNE 7575) is used as a structure-fortifying guest species to stabilize the prototypical MOF-5 at high pressures (>9 GPa) and enable the recovery of crystalline material upon decompression. Structural changes associated with the penetration of the pressure transmitting medium on compression are examined using a combination of high-pressure synchrotron powder diffraction and molecular dynamics simulations. This work enhances the understanding of PIA in MOFs while showcasing a potential route for the stabilization of MOFs at surprisingly high pressures.

Sandia National Labs has created a noteworthy and effective internship program whose focus is creating a talent pipeline for the laboratory. Our program utilizes industry standard conversion calculations to examine the effectiveness of the program and to compare to our competitors. Sandia defines students eligible for conversion as graduating in the given fiscal year and in their final degree program. Students indicate to SIP upon hire and at certain checkpoints throughout their internship if they are in their final degree program or not. This means that they will not continue to a higher degree program after they graduate. For instance, someone who is graduating with a master’s degree in the current FY and does not plan to pursue a PhD would be considered eligible, while an undergrad student who is graduating in the same year, but plans to pursue a graduate degree, would not be considered eligible for conversion. Conversion data pulled for this report includes all eligible interns for fiscal year 2021. We use a rolling population, which includes anyone who was an intern at some point during FY21. To calculate conversion, we narrow our population down to the students who graduated between October 2020 through September 2021, who have indicated that they are in their final degree program. The conversion data was pulled on 10/29/2021, so any conversions completed after this date will not be included in the calculation. Our conversion data includes students who separated from Sandia and returned as a staff member. Conversions also include FTE, LTE, and postdoc positions. We do not include conversion to contractor positions in our calculations.

We propose a novel statistical inference paradigm for zero-inflated multiway count data that dispenses with the need to distinguish between true and false zero counts. Our approach ignores all zero entries and applies zero-truncated Poisson regression on the positive counts. Inference is accomplished via tensor completion that imposes low-rank structure on the Poisson parameter space. Our main result shows that an $\textit{N}$-way rank-R parametric tensor 𝓜 ϵ (0, ∞)^{$I$Χ∙∙∙Χ$I$} generating Poisson observations can be accurately estimated from approximately $IR^2 \text{log}^2_2(I)$ non-zero counts for a nonnegative canonical polyadic decomposition. Several numerical experiments are presented demonstrating that our zero-truncated paradigm is comparable to the ideal scenario where the locations of false zero counts are known $\textit{a priori}$.

The following report summarizes the status update during this quarter for the National Nuclear Security Agency (NNSA) initiated Minority Serving Institution Partnership Plan's (MSIPP) project titled, Partnership for Advanced Manufacturing Education and Research (PAMER). In 2016, the National Nuclear Security Agency (NNSA) initiated the Minority Serving Institution Partnership Plan (MSIPP) targeting Tribal Colleges and Universities (TCUs) to offer programs that will prepare students for technical careers in NNSA’s laboratories and production plants. The MSIPP consortium’s approach is as follows: 1) align investments at the college and university level to develop a curriculum and workforce needed to support NNSA’s nuclear weapon enterprise mission, and 2) to enhance research and education at under-represented colleges and universities.

The Machine Learning for Correlated Intelligence Laboratory Directed Research & Development (LDRD) Project explored competing a variety of machine learning (ML) classification techniques against a known, open source dataset through the use of a rapid and automated algorithm research & development (RD) infrastructure. This approach relied heavily on creating an infrastructure in which to provide a pipeline for automatic target recognition (ATR) ML algorithm competition. Results are presented for nine ML classifiers against a primary dataset using the pipeline infrastructure developed for this project. New approaches to feature set extraction are presented and discussed as well.

Nuclear spins were among the first physical platforms to be considered for quantum information processing1,2, because of their exceptional quantum coherence3 and atomic-scale footprint. However, their full potential for quantum computing has not yet been realized, owing to the lack of methods with which to link nuclear qubits within a scalable device combined with multi-qubit operations with sufficient fidelity to sustain fault-tolerant quantum computation. Here we demonstrate universal quantum logic operations using a pair of ion-implanted 31P donor nuclei in a silicon nanoelectronic device. A nuclear two-qubit controlled-Z gate is obtained by imparting a geometric phase to a shared electron spin4, and used to prepare entangled Bell states with fidelities up to 94.2(2.7)%. The quantum operations are precisely characterized using gate set tomography (GST)5, yielding one-qubit average gate fidelities up to 99.95(2)%, two-qubit average gate fidelity of 99.37(11)% and two-qubit preparation/measurement fidelities of 98.95(4)%. These three metrics indicate that nuclear spins in silicon are approaching the performance demanded in fault-tolerant quantum processors6. We then demonstrate entanglement between the two nuclei and the shared electron by producing a Greenberger–Horne–Zeilinger three-qubit state with 92.5(1.0)% fidelity. Because electron spin qubits in semiconductors can be further coupled to other electrons7–9 or physically shuttled across different locations10,11, these results establish a viable route for scalable quantum information processing using donor nuclear and electron spins.

Anomalous behavior is ubiquitous in subsurface solute transport due to the presence of high degrees of heterogeneity at different scales in the media. Although fractional models have been extensively used to describe the anomalous transport in various subsurface applications, their application is hindered by computational challenges. Simpler nonlocal models characterized by integrable kernels and finite interaction length represent a computationally feasible alternative to fractional models; yet, the informed choice of their kernel functions still remains an open problem. We propose a general data-driven framework for the discovery of optimal kernels on the basis of very small and sparse data sets in the context of anomalous subsurface transport. Using spatially sparse breakthrough curves recovered from fine-scale particle-density simulations, we learn the best coarse-scale nonlocal model using a nonlocal operator regression technique. Predictions of the breakthrough curves obtained using the optimal nonlocal model show good agreement with fine-scale simulation results even at locations and time intervals different from the ones used to train the kernel, confirming the excellent generalization properties of the proposed algorithm. A comparison with trained classical models and with black-box deep neural networks confirms the superiority of the predictive capability of the proposed model.

Increasing growth in land-based wind turbine blades to enable higher machine capacities and capacity factors is creating challenges in design, manufacturing, logistics, and operation. Enabling further blade growth will require technology innovation. An emerging solution to overcome logistics constraints is to segment the blades spanwise and chordwise, which is effective, but the additional field-assembled joints result in added mass and loads, as well as increased reliability concerns in operation. An alternative to this methodology is to design slender flexible blades that can be shipped on rail lines by flexing during transport. However, the increased flexibility is challenging to accommodate with a typical glass-fiber, upwind design. In a two-part paper series, several design options are evaluated to enable slender flexible blades: downwind machines, optimized carbon fiber, and active aerodynamic controls. Part 1 presents the system-level optimization of the rotor variants as compared to conventional and segmented baselines, with a low-fidelity representation of the blades. The present work, Part 2, supplements the system-level optimization in Part 1 with high-fidelity blade structural optimization to ensure that the designs are at feasible optima with respect to material strength and fatigue limits, as well as global stability and structural dynamics constraints. To accommodate the requirements of the design process, a new version of the Numerical Manufacturing And Design (NuMAD) code has been developed and released. The code now supports laminate-level blade optimization and an interface to the International Energy Agency Wind Task 37 blade ontology. Transporting long, flexible blades via controlled flapwise bending is found to be a viable approach for blades of up to 100m. The results confirm that blade mass can be substantially reduced by going either to a downwind design or to a highly coned and tilted upwind design. A discussion of active and inactive constraints consisting of material rupture, fatigue damage, buckling, deflection, and resonant frequencies is presented. An analysis of driving load cases revealed that the downwind designs are dominated by loads from sudden, abrupt events like gusts rather than fatigue. Finally, an analysis of carbon fiber spar caps for downwind machines finds that, compared to typical carbon fibers, the use of a new heavy-tow carbon fiber in the spar caps is found to yield between 9% and 13% cost savings. Copyright:

High-protein algal biomass is an important bio-commodity that has the potential to provide a new source of sustainable protein products. Herein is a critical review that identifies (1) the most relevant sustainability findings related to the processing of proteinaceous algal biomass to higher value protein products and (2) the potential pathways to improve life cycle assessment (LCA) and techno-economic analysis (TEA) metrics, including life-cycle carbon dioxide equivalent (CO2eq), life cycle energy, and minimum selling price (MSP) of these products. The critical review of the literature revealed a large variation in model input parameters relating to these metrics. Therefore, a Monte Carlo analysis was conducted to assess the risk associated with these input variations. To understand the uncertainties that propagate into high-protein algae to products' systems, we reviewed more than 20 state-of-the-art unit operations for algal biomass processing., including cell disruption, protein solubilization, protein precipitation and purification, and protein concentration. We evaluated displacement of proteinaceous products by algal-bioproducts, including ruminant feed, aquaculture feed, protein tablets, and biopolymers and biopolyesters, with prices in the market ranging from 1.9 to 120 $ kg―1 protein. This review realized that the MSP of ruminant and non-ruminant feed ranges from 0.65 ± 0.56 to 2.9 ± 1.1 $ kg―1 protein, and bioplastics' MSP ranges from 0.97 to 7.0 $ kg―1 protein. Regarding LCA metrics, there is limited research on life cycle energy in proteinaceous biomass concentration and bioproduct systems, reported at 32.7 MJ kgprotein―1, for animal feed displacement. Animal feed emissions in the literature report negative fluxes, representing environmental benefits, as low as ―3.7 kgCO2eq kg―1 protein and positive fluxes, i.e., global warming potential, as high as 12.8 kgCO2eq kg―1 protein. There is limited research on bioplastics life cycle emissions reported at 0.6 kgCO2eq kg―1 protein. In general, the studies to date of algae-derived protein bioproducts showed similar life cycle emissions to soybean meals, nylon, polymers, and polystyrenes. Our risk analysis realized that more than 50% of scenarios can result in negative-net life cycle CO2eq emissions. This review and risk analysis assess and demonstrate the scenarios that improve economic and environmental sustainability metrics in high-protein algal bioproduct systems.

Optical anticounterfeiting tags utilize the photoluminescent properties of materials to encode unique patterns, enabling identification and validation of important items and assets. These tags must combine optical complexity with ease of production and authentication to both prevent counterfeiting and to remain practical for widespread use. Metal-organic frameworks (MOFs) based on polynuclear, rare earth clusters are ideal materials platforms for this purpose, combining fine control over structure and composition, with tunable, complex energy transfer mechanisms via both linker and metal components. Here we report the design and synthesis of a set of heterometallic MOFs based on combinations of Eu, Nd, and Yb with the tetratopic linker 1,3,6,8-tetrakis(4-carboxyphenyl)pyrene. The energetics of this linker facilitate the intentional concealment of the visible emissions from Eu while retaining the infrared emissions of Nd and Yb, creating an optical tag with multiple covert elements. Unique to the materials system reported herein, we document the occurrence of a previously not observed 11-metal cluster correlated with the presence of Yb in the MOFs, coexisting with a commonly encountered 9-metal cluster. We demonstrate the utility of these materials as intricate optical tags with both rapid and in-depth screening techniques, utilizing orthogonal identifiers across composition, emission spectra, and emission decay dynamics. This work highlights the important effect of linker selection in controlling the resulting photoluminescent properties in MOFs and opens an avenue for the targeted design of highly complex, multifunctional optical tags.

Research on renewable and alternative fuels is crucial for improving the energy and environmental efficiency of modern gasoline internal combustion engines. To highlight the influence of fuel rheological and thermodynamic properties on phase change and atomisation processes, three types of gasoline blends were tested. More specifically, the campaign comprised a reference gasoline, an ethanol/gasoline blend (10% v/v) representative of renewable fuels, and an additised gasoline sample treated with viscoelasticity-inducing agents. High-speed imaging of the transient two-phase flow field arising in the internal geometry and the near-nozzle spray region of gasoline injectors was performed employing Diffuse Backlight Illumination. The metallic body of a commercial injector was modified to fit transparent tips realising two nozzle layouts, namely a two-hole real size model resembling the Engine Combustion Network spray G injector and an enraged replica with an offset hole. Experiments were conducted at realistic operating conditions comprising an injection pressure of 100 bar and ambient pressures in the range of 0.1–6.0 bar to cover the entire range of chamber pressures prevailing in Gasoline Direct Injection engines. The action of viscoelastic additives was verified to have a suppressive effect on in-nozzle cavitation (6% reduction in cavitation extent), while also enhancing spray atomisation at flash-boing conditions, in a manner resembling the more volatile gasoline/ethanol blends. Finally, persisting liquid ligaments were found to form after the end of injection for the additised sample, owing to the surfactant nature of the additives.

We present a framework for calibration of parameters in elastoplastic constitutive models that is based on the use of automatic differentiation (AD). The model calibration problem is posed as a partial differential equation-constrained optimization problem where a finite element (FE) model of the coupled equilibrium equation and constitutive model evolution equations serves as the constraint. The objective function quantifies the mismatch between the displacement predicted by the FE model and full-field digital image correlation data, and the optimization problem is solved using gradient-based optimization algorithms. Forward and adjoint sensitivities are used to compute the gradient at considerably less cost than its calculation from finite difference approximations. Through the use of AD, we need only to write the constraints in terms of AD objects, where all of the derivatives required for the forward and inverse problems are obtained by appropriately seeding and evaluating these quantities. We present three numerical examples that verify the correctness of the gradient, demonstrate the AD approach's parallel computation capabilities via application to a large-scale FE model, and highlight the formulation's ease of extensibility to other classes of constitutive models.

The controlled fabrication of vertical, tapered, and high-aspect ratio GaN nanowires via a two-step top-down process consisting of an inductively coupled plasma reactive ion etch followed by a hot, 85% H3PO4 crystallographic wet etch is explored. The vertical nanowires are oriented in the [0001] direction and are bound by sidewalls comprising of 3362 ¯ } semipolar planes which are at a 12° angle from the [0001] axis. High temperature H3PO4 etching between 60 °C and 95 °C result in smooth semipolar faceting with no visible micro-faceting, whereas a 50 °C etch reveals a micro-faceted etch evolution. High-angle annular dark-field scanning transmission electron microscopy imaging confirms nanowire tip dimensions down to 8–12 nanometers. The activation energy associated with the etch process is 0.90 ± 0.09 eV, which is consistent with a reaction-rate limited dissolution process. The exposure of the 3362 ¯ } type planes is consistent with etching barrier index calculations. The field emission properties of the nanowires were investigated via a nanoprobe in a scanning electron microscope as well as by a vacuum field emission electron microscope. The measurements show a gap size dependent turn-on voltage, with a maximum current of 33 nA and turn-on field of 1.92 V nm−1 for a 50 nm gap, and uniform emission across the array.

Abstract: In this study, dense bulk iron nitrides (FexN) were synthesized for the first time ever using spark plasma sintering (SPS) of FexN powders. The Fe4N phase of iron nitride in particular has significant potential to serve as a new soft magnetic material in both transformer and inductor cores and electrical machines. The density of SPSed FexN increased with SPS temperature and pressure. The microstructure of the consolidated bulk FexN was characterized with X-ray diffraction (XRD), scanning electron microscopy (SEM), transmission electron microscopy (TEM), and superconducting quantum interference device (SQUID) magnetometry. XRD revealed a primary phase of Fe4N with secondary phases of Fe3N and metallic iron. Finite element analysis (FEA) was also applied to investigate and explain localized heating and temperature distribution during SPS. The effects of processing on interface bonding formation and phase evolution were investigated and discussed in detail to provide insight into fundamental phenomena and microstructural evolution in SPSed FexN. Graphic abstract: [Figure not available: see fulltext.]

Ion interactions strongly determine the solvation environments of multivalent electrolytes even at concentrations below that required for practical battery-based energy storage. This statement is particularly true of electrolytes utilizing ethereal solvents due to their low dielectric constants. These solvents are among the most commonly used for multivalent batteries based on reactive metals (Mg, Ca) due to their reductive stability. Recent developments in multivalent electrolyte design have produced a variety of new salts for Mg2+ and Ca2+ that test the limits of weak coordination strength and oxidative stability. Such electrolytes have great potential for enabling full-cell cycling of batteries based on these working ions. However, the ion interactions in these electrolytes exhibit significant and non-intuitive concentration relationships. In this work, we investigate a promising exemplar, calcium tetrakis(hexafluoroisopropoxy)borate (Ca(BHFIP)2), in the ethereal solvents 1,2-dimethoxyethane (DME) and tetrahydrofuran (THF) across a concentration range of several orders of magnitude. Surprisingly, we find that effective salt dissociation is lower at relatively dilute concentrations (e.g. 0.01 M) than at higher concentrations (e.g. 0.2 M). Combined experimental and computational dielectric and X-ray spectroscopic analyses of the changes occurring in the Ca2+ solvation environment across these concentration regimes reveals a progressive transition from well-defined solvent-separated ion pairs to de-correlated free ions. This transition in ion correlation results in improvements in both conductivity and calcium cycling stability with increased salt concentration. Comparison with previous findings involving more strongly associating salts highlights the generality of this phenomenon, leading to important insight into controlling ion interactions in ether-based multivalent battery electrolytes.

Haynes 230 nickel alloy is one of the main contenders for salt containment in the design of thermal energy storage systems based on molten salts. A key problem for these systems is understanding the corrosion phenomena at the alloy–salt interface, and, in particular, the role played by chromium in these processes. In this study, thin films of Haynes 230, which is also rich in chromium, were measured with polarized neutron reflectometry and Rutherford backscattering spectrometry as a function of annealing temperature. Migration of chromium to the surface was observed for films annealed at 400 and 600 °C. Combining the two techniques determined that more than 60% of chromium comprising the as-prepared Haynes 230 layer moves to the surface when annealed at 600 °C, where it forms an oxide layer.

Graphite electrodes in the lithium-ion battery exhibit various particle shapes, including spherical and platelet morphologies, which influence structural and electrochemical characteristics. It is well established that porous structures exhibit spatial heterogeneity, and the particle morphology can influence transport properties. The impact of the particle morphology on the heterogeneity and anisotropy of geometric and transport properties has not been previously studied. This study characterizes the spatial heterogeneities of 18 graphite electrodes at multiple length scales by calculating and comparing the structural anisotropy, geometric quantities, and transport properties (pore-scale tortuosity and electrical conductivity). We found that the particle morphology and structural anisotropy play an integral role in determining the spatial heterogeneity of directional tortuosity and its dependency on pore-scale heterogeneity. Our analysis reveals that the magnitude of in-plane and through-plane tortuosity difference influences the multiscale heterogeneity in graphite electrodes.

Liquid crystal elastomers (LCEs) exhibit soft elasticity due to the alignment and reorientation of mesogens upon mechanical loading, which provides additional mechanisms to absorb and dissipate energy. This enhanced response makes LCEs potentially transformative materials for biomedical devices, tissue replacements, and protective equipment. However, there is a critical knowledge gap in understanding the highly rate-dependent dissipative behaviors of LCEs due to the lack of real-time characterization techniques that probe the microscale network structure and link it to the mechanical deformation of LCEs. In this work, we employ in situ optical measurements to evaluate the alignment and reorientation degree of mesogens in LCEs. The data are correlated to the quantitative physical analysis using polarized Fourier-transform infrared spectroscopy. The time scale of mesogen alignment is determined at different strain levels and loading rates. The mesogen reorientation kinetics is characterized to establish its relationship with the macroscale tensile strain, and compared to theoretical predictions. Overall, this work provides the first detailed study on the time-dependent evolution of mesogen alignment and reorientation in deformed LCEs. It also provides an effective and more accessible approach for other researchers to investigate the structural-property relationships of different types of polymers.

Krylov subspace recycling is a powerful tool when solving a long series of large, sparse linear systems that change only slowly over time. In PDE constrained shape optimization, these series appear naturally, as typically hundreds or thousands of optimization steps are needed with only small changes in the geometry. In this setting, however, applying Krylov subspace recycling can be a difficult task. As the geometry evolves, in general, so does the finite element mesh defined on or representing this geometry, including the numbers of nodes and elements and element connectivity. This is especially the case if re-meshing techniques are used. As a result, the number of algebraic degrees of freedom in the system changes, and in general the linear system matrices resulting from the finite element discretization change size from one optimization step to the next. Changes in the mesh connectivity also lead to structural changes in the matrices. In the case of re-meshing, even if the geometry changes only a little, the corresponding mesh might differ substantially from the previous one. Obviously, this prevents any straightforward mapping of the approximate invariant subspace of the linear system matrix (the focus of recycling in this work) from one optimization step to the next; similar problems arise for other selected subspaces. In this paper, we present an algorithm to map an approximate invariant subspace of the linear system matrix for the previous optimization step to an approximate invariant subspace of the linear system matrix for the current optimization step, for general meshes. This is achieved by exploiting the map from coefficient vectors to finite element functions on the mesh, combined with interpolation or approximation of functions on the finite element mesh. We demonstrate the effectiveness of our approach numerically with several proof of concept studies for a specific meshing technique.

The SIERRA Low Mach Module: Fuego, henceforth referred to as Fuego, is the key element of the ASC fire environment simulation project. The fire environment simulation project is directed at characterizing both open large-scale pool fires and building enclosure fires. Fuego represents the turbulent, buoyantly-driven incompressible flow, heat transfer, mass transfer, combustion, soot, and absorption coefficient model portion of the simulation software. Using MPMD coupling, Scefire and Nalu handle the participating-media thermal radiation mechanics. This project is an integral part of the SIERRA multi-mechanics software development project. Fuego depends heavily upon the core architecture developments provided by SIERRA for massively parallel computing, solution adaptivity, and mechanics coupling on unstructured grids.

The SIERRA Low Mach Module: Fuego, henceforth referred to as Fuego, is the key element of the ASC re environment simulation project. The fire environment simulation project is directed at characterizing both open large-scale pool fires and building enclosure fires. Fuego represents the turbulent, buoyantly-driven incompressible flow, heat transfer, mass transfer, combustion, soot, and absorption coefficient model portion of the simulation software. Using MPMD coupling, Scefire and Nalu handle the participating-media thermal radiation mechanics. This project is an integral part of the SIERRA multi-mechanics software development project. Fuego depends heavily upon the core architecture developments provided by SIERRA for massively parallel computing, solution adaptivity, and mechanics coupling on unstructured grids.

SIERRA/Aero is a compressible fluid dynamics program intended to solve a wide variety compressible fluid flows including transonic and hypersonic problems. This document describes the commands for assembling a fluid model for analysis with this module, henceforth referred to simply as Aero for brevity. Aero is an application developed using the SIERRA Toolkit (STK). The intent of STK is to provide a set of tools for handling common tasks that programmers encounter when developing a code for numerical simulation. For example, components of STK provide field allocation and management, and parallel input/output of field and mesh data. These services also allow the development of coupled mechanics analysis software for a massively parallel computing environment.

The SNL Sierra Mechanics code suite is designed to enable simulation of complex multiphysics scenarios. The code suite is composed of several specialized applications which can operate either in standalone mode or coupled with each other. Arpeggio is a supported utility that enables loose coupling of the various Sierra Mechanics applications by providing access to Framework services that facilitate the coupling. More importantly Arpeggio orchestrates the execution of applications that participate in the coupling. This document describes the various components of Arpeggio and their operability. The intent of the document is to provide a fast path for analysts interested in coupled applications via simple examples of its usage.

The SIERRA Low Mach Module: Fuego, henceforth referred to as Fuego, is the key element of the ASC fire environment simulation project. The fire environment simulation project is directed at characterizing both open large-scale pool fires and building enclosure fires. Fuego represents the turbulent, buoyantly-driven incompressible flow, heat transfer, mass transfer, combustion, soot, and absorption coefficient model portion of the simulation software. Using MPMD coupling, Scefire and Nalu handle the participating-media thermal radiation mechanics. This project is an integral part of the SIERRA multi-mechanics software development project. Fuego depends heavily upon the core architecture developments provided by SIERRA for massively parallel computing, solution adaptivity, and mechanics coupling on unstructured grids.

Presented in this document is a portion of the tests that exist in the Sierra Thermal/Fluids verification test suite. Each of these tests is run nightly with the Sierra/TF code suite and the results of the test checked under mesh refinement against the correct analytic result. For each of the tests presented in this document the test setup, derivation of the analytic solution, and comparison of the code results to the analytic solution is provided. This document can be used to confirm that a given code capability is verified or referenced as a compilation of example problems.

Presented in this document is a small portion of the tests that exist in the Sierra/SolidMechanics (Sierra/SM) verification test suite. Most of these tests are run nightly with the Sierra/SM code suite, and the results of the test are checked versus the correct analytical result. For each of the tests presented in this document, the test setup, a description of the analytic solution, and comparison of the Sierra/SM code results to the analytic solution is provided. Mesh convergence is also checked on a nightly basis for several of these tests. This document can be used to confirm that a given code capability is verified or referenced as a compilation of example problems. Additional example problems are provided in the Sierra/SM Example Problems Manual. Note, many other verification tests exist in the Sierra/SM test suite, but have not yet been included in this manual.

Presented in this document are the theoretical aspects of capabilities contained in the Sierra / SM code. This manuscript serves as an ideal starting point for understanding the theoretical foundations of the code. For a comprehensive study of these capabilities, the reader is encouraged to explore the many references to scientific articles and textbooks contained in this manual. It is important to point out that some capabilities are still in development and may not be presented in this document. Further updates to this manuscript will be made as these capabilities come closer to production level.

Sierra/SolidMechanics (Sierra/SM) is a Lagrangian, three-dimensional code for finite element analysis of solids and structures. It provides capabilities for explicit dynamic, implicit quasistatic and dynamic analyses. The explicit dynamics capabilities allow for the efficient and robust solution of models with extensive contact subjected to large, suddenly applied loads. For implicit problems, Sierra/SM uses a multi-level iterative solver, which enables it to effectively solve problems with large deformations, nonlinear material behavior, and contact. Sierra/SM has a versatile library of continuum and structural elements, and a large library of material models. The code is written for parallel computing environments enabling scalable solutions of extremely large problems for both implicit and explicit analyses. It is built on the SIERRA Framework, which facilitates coupling with other SIERRA mechanics codes. This document describes the functionality and input syntax for Sierra/SM.

Natural convection in porous media is a highly nonlinear multiphysical problem relevant to many engineering applications (e.g., the process of CO₂ sequestration). Here, we extend and present a non-intrusive reduced order model of natural convection in porous media employing deep convolutional autoencoders for the compression and reconstruction and either radial basis function (RBF) interpolation or artificial neural networks (ANNs) for mapping parameters of partial differential equations (PDEs) on the corresponding nonlinear manifolds. To benchmark our approach, we also describe linear compression and reconstruction processes relying on proper orthogonal decomposition (POD) and ANNs. Further, we present comprehensive comparisons among different models through three benchmark problems. The reduced order models, linear and nonlinear approaches, are much faster than the finite element model, obtaining a maximum speed-up of 7 × 10⁶ because our framework is not bound by the Courant–Friedrichs–Lewy condition; hence, it could deliver quantities of interest at any given time contrary to the finite element model. Our model’s accuracy still lies within a relative error of 7% in the worst-case scenario. We illustrate that, in specific settings, the nonlinear approach outperforms its linear counterpart and vice versa. We hypothesize that a visual comparison between principal component analysis (PCA) and t-Distributed Stochastic Neighbor Embedding (t-SNE) could indicate which method will perform better prior to employing any specific compression strategy.

Nalu-Wind is part of the ExaWind code suite.

Abstract not provided.

Ship emissions can form linear cloud structures, or ship tracks, when atmospheric water vapor condenses on aerosols in the ship exhaust. These structures are of interest because they are observable and traceable examples of MCB, a mechanism that has been studied as a potential approach for solar climate intervention. Ship tracks can be observed throughout the diurnal cycle via space-borne assets like the advanced baseline imagers on the national oceanic and atmospheric administration geostationary operational environmental satellites, the GOES-R series. Due to complex atmospheric dynamics, it can be difficult to track these aerosol perturbations over space and time to precisely characterize how long a single emission source can significantly contribute to indirect radiative forcing. We propose an optical flow approach to estimate the trajectories of ship-emitted aerosols after they begin mixing with low boundary layer clouds using GOES-17 satellite imagery. Most optical flow estimation methods have only been used to estimate large scale atmospheric motion. We demonstrate the ability of our approach to precisely isolate the movement of ship tracks in low-lying clouds from the movement of large swaths of high clouds that often dominate the scene. This efficient approach shows that ship tracks persist as visible, linear features beyond 9 h and sometimes longer than 24 h.

Abstract not provided.

Effects of gamma and proton irradiation, and of forward bias minority carrier injection, on minority carrier diffusion and photoresponse were investigated for long-wave (LW) and mid-wave (MW) infrared detectors with engineered majoritycarrier barriers. The LWIR detector was a type-II GaSb/InAs strained-layer superlattice pBiBn structure. The MWIR detector was a InAsSb/AlAsSb nBp structure without superlattices. Room temperature gamma irradiations degraded the minority carrier diffusion length of the LWIR structure, and minority carrier injections caused dramatic improvements, though there was little effect from either treatment on photoresponse. For the MWIR detector, effects of room temperature gamma irradiation and injection on minority carrier diffusion and photoresponse were negligible. Subsequently, both types of detectors were subjected to gamma irradiation at 77 K. In-situ photoresponse was unchanged for the LWIR detectors, while that for the MWIR ones decreased 19% after cumulative dose of ~500 krad(Si). Minority carrier injection had no effect on photoresponse for either. The LWIR detector was then subjected to 4 Mrad(Si) of 30 MeV proton irradiation at 77 K, and showed a 35% decrease in photoresponse, but again no effect from forward bias injection. These results suggest that photoresponse of the LWIR detectors is not limited by minority carrier diffusion.

For the resiliency of both small and large distribution systems, the concept of microgrids is arising. The ability for sections of the distribution system to be 'self-sufficient' and operate under their own energy generation is a desirable concept. This would allow for only small sections of the system to be without power after being affected by abnormal events such as a fault or a natural disaster, and allow for a greater number of consumers to go through their lives as normal. Research is needed to determine how different forms of generation will perform in a microgrid, as well as how to properly protect an islanded system. While synchronous generators are well understood and generally accepted amongst utility operators, inverter-based resources (IBRs) are less common. An IBR's fault characteristic varies between manufacturers and is heavily based on the internal control scheme. Additionally, with the internal protections of these devices to not damage the switching components, IBRs are usually limited to only 1.1-2.5p.u. of the rated current, depending on the technology. This results in traditional protection methods such as overcurrent devices being unable to 'trip' in a microgrid with high IBR penetration. Moreover, grid-following inverters (commonly used for photovoltaic systems) require a voltage source to synchronize with before operating. Also, these inverters do not provide any inertia to a system. On the other hand, grid-forming inverters can operate as a primary voltage source, and provide an 'emulated inertia' to the system. This study will look at a small islanded system with a grid-forming inverter, and a grid-following inverter subjected to a line-to-ground fault.

For the model-based control of low-voltage microgrids, state and parameter information are required. Different optimal estimation techniques can be employed for this purpose. However, these estimation techniques require knowledge of noise covariances (process and measurement noise). Incorrect values of noise covariances can deteriorate the estimator performance, which in turn can reduce the overall controller performance. This paper presents a method to identify noise covariances for voltage dynamics estimation in a microgrid. The method is based on the autocovariance least squares technique. A simulation study of a simplified 100 kVA, 208 V microgrid system in MATLAB/Simulink validates the method. Results show that estimation accuracy is close to the actual value for Gaussian noise, and non-Gaussian noise has a slightly larger error.

Decarbonizing natural gas networks is a challenging enterprise. Replacing natural gas with renewable hydrogen is one option under global consideration to decarbonize heating, power and residential uses of natural gas. Hydrogen is known to degrade fatigue and fracture properties of structural steels, including pipeline steels. In this study, we describe environmental testing strategies aimed at generating baseline fatigue and fracture trends with efficient use of testing resources. For example, by controlling the stress intensity factor (K) in both K-increasing and K-decreasing modes, fatigue crack growth can be measured for multiple load ratios with a single specimen. Additionally, tests can be designed such that fracture tests can be performed at the conclusion of the fatigue crack growth test, further reducing the resources needed to evaluate the fracture mechanics parameters utilized in design. These testing strategies are employed to establish the fatigue crack growth behavior and fracture resistance of API grade steels in gaseous hydrogen environments. In particular, we explore the effects of load ratio and hydrogen partial pressure on the baseline fatigue and fracture trends of line pipe steels in gaseous hydrogen. These data are then used to test the applicability of a simple, universal fatigue crack growth model that accounts for both load ratio and hydrogen partial pressure. The appropriateness of this model for use as an upper bound fatigue crack growth is discussed.

This chapter deals with experimental dynamic substructures which are reduced order models that can be coupled with each other or with finite element derived substructures to estimate the system response of the coupled substructures. A unifying theoretical framework in the physical, modal or frequency domain is reviewed with examples. The major issues that have hindered experimental based substructures are addressed. An example is demonstrated with the transmission simulator method that overcomes the major historical difficulties. Guidelines for the transmission simulator design are presented.

Any program tasked with the evaluation and acquisition of algorithms for use in deployed scenarios must have an impartial, repeatable, and auditable means of benchmarking both candidate and fielded algorithms. Success in this endeavor requires a body of representative sensor data, data labels indicating the proper algorithmic response to the data as adjudicated by subject matter experts, a means of executing algorithms under review against the data, and the ability to automatically score and report algorithm performance. Each of these capabilities should be constructed in support of program and mission goals. By curating and maintaining data, labels, tests, and scoring methodology, a program can understand and continually improve the relationship between benchmarked and fielded performance of acquired algorithms. A system supporting these program needs, deployed in an environment with sufficient computational power and necessary security controls is a powerful tool for ensuring due diligence in evaluation and acquisition of mission critical algorithms. This paper describes the Seascape system and its place in such a process.

There is a need to perform offline anomaly detection in count data streams to simultaneously identify both systemic changes and outliers, simultaneously. We propose a new algorithmic method, called the Anomaly Detection Pipeline, which leverages common statistical process control procedures in a novel way to accomplish this. The method we propose does not require user-defined control or phase I training data, automatically identifying regions of stability for improved parameter estimation to support change point detection. The method does not require data to be normally distributed, and it detects outliers relative to the regimes in which they occur. Our proposed method performs comparably to state-of-the-art change point detection methods, provides additional capabilities, and is extendable to a larger set of possible data streams than known methods.

Neural networks (NN) have become almost ubiquitous with image classification, but in their standard form produce point estimates, with no measure of confidence. Bayesian neural networks (BNN) provide uncertainty quantification (UQ) for NN predictions and estimates through the posterior distribution. As NN are applied in more high-consequence applications, UQ is becoming a requirement. Automating systems can save time and money, but only if the operator can trust what the system outputs. BNN provide a solution to this problem by not only giving accurate predictions and estimates, but also an interval that includes reasonable values within a desired probability. Despite their positive attributes, BNN are notoriously difficult and time consuming to train. Traditional Bayesian methods use Markov Chain Monte Carlo (MCMC), but this is often brushed aside as being too slow. The most common method is variational inference (VI) due to its fast computation, but there are multiple concerns with its efficacy. MCMC is the gold standard and given enough time, will produce the correct result. VI, alternatively, is an approximation that converges asymptotically. Unfortunately (or fortunately), high consequence problems often do not live in the land of asymtopia so solutions like MCMC are preferable to approximations. We apply and compare MCMC-and VI-trained BNN in the context of target detection in hyperspectral imagery (HSI), where materials of interest can be identified by their unique spectral signature. This is a challenging field, due to the numerous permuting effects practical collection of HSI has on measured spectra. Both models are trained using out-of-the-box tools on a high fidelity HSI target detection scene. Both MCMC-and VI-trained BNN perform well overall at target detection on a simulated HSI scene. Splitting the test set predictions into two classes, high confidence and low confidence predictions, presents a path to automation. For the MCMC-trained BNN, the high confidence predictions have a 0.95 probability of detection with a false alarm rate of 0.05 when considering pixels with target abundance of 0.2. VI-trained BNN have a 0.25 probability of detection for the same, but its performance on high confidence sets matched MCMC for abundances >0.4. However, the VI-trained BNN on this scene required significant expert tuning to get these results while MCMC worked immediately. On neither scene was MCMC prohibitively time consuming, as is often assumed, but the networks we used were relatively small. This paper provides an example of how to utilize the benefits of UQ, but also to increase awareness that different training methods can give different results for the same model. If sufficient computational resources are available, the best approach rather than the fastest or most efficient should be used, especially for high consequence problems.

We present a procedure for randomly generating realistic steady-state contingency scenarios based on the historical outage data from a particular event. First, we divide generation into classes and fit a probability distribution of outage magnitude for each class. Second, we provide a method for randomly synthesizing generator resilience levels in a way that preserves the data-driven probability distributions of outage magnitude. Finally, we devise a simple method of scaling the storm effects based on a single global parameter. We apply our methods using data from historical Winter Storm Uri to simulate contingency events for the ACTIVSg2000 synthetic grid on the footprint of Texas.

Interest in the application of DC Microgrids to distribution systems have been spurred by the continued rise of renewable energy resources and the dependence on DC loads. However, in comparison to AC systems, the lack of natural zero crossing in DC Microgrids makes the interruption of fault currents with fuses and circuit breakers more difficult. DC faults can cause severe damage to voltage-source converters within few milliseconds, hence, the need to quickly detect and isolate the fault. In this paper, the potential for five different Machine Learning (ML) classifiers to identify fault type and fault resistance in a DC Microgrid is explored. The ML algorithms are trained using simulated fault data recorded from a 750 VDC Microgrid modeled in PSCAD/EMTDC. The performance of the trained algorithms are tested using real fault data gathered from an operational DC Microgrid located on the Kirtland Air Force Base. Of the five ML algorithms, three could detect the fault and determine the fault type with at least 99% accuracy, and only one could estimate the fault resistance with at least 99% accuracy. By performing a self-learning monitoring and decision making analysis, protection relays equipped with ML algorithms can quickly detect and isolate faults to improve the protection operations on DC Microgrids.

Dynamical systems containing contact/impact between parts can be modeled as piecewise-smooth reduced-order models. The most common example is freeplay, which can manifest as a loose support, worn hinges, or backlash. Freeplay causes very complex, nonlinear responses in a system that range from isolated resonances to grazing bifurcations to chaos. This can be an issue because classical solution methods, such as direct time integration (e.g., Runge-Kutta) or harmonic balance methods, can fail to accurately detect some of the nonlinear behavior or fail to run altogether. To deal with this limitation, researchers often approximate piecewise freeplay terms in the equations of motion using continuous, fully smooth functions. While this strategy can be convenient, it may not always be appropriate for use. For example, past investigation on freeplay in an aeroelastic control surface showed that, compared to the exact piecewise representation, some approximations are not as effective at capturing freeplay behavior as other ones. Another potential issue is the effectiveness of continuous representations at capturing grazing contacts and grazing-type bifurcations. These can cause the system to transition to high-amplitude responses with frequent contact/impact and be particularly damaging. In this work, a bifurcation study is performed on a model of a forced Duffing oscillator with freeplay nonlinearity. Various representations are used to approximate the freeplay including polynomial, absolute value, and hyperbolic tangent representations. Bifurcation analysis results for each type are compared to results using the exact piecewise-smooth representation computed using MATLAB® Event Location. The effectiveness of each representation is compared and ranked in terms of numerical accuracy, ability to capture multiple response types, ability to predict chaos, and computation time.

Abstract not provided.

An array of Wave Energy Converters (WEC) is required to supply a significant power level to the grid. However, the control and optimization of such an array is still an open research question. This paper analyzes two aspects that have a significant impact on the power production. First the spacing of the buoys in a WEC array will be analyzed to determine the optimal shift between the buoys in an array. Then the wave force interacting with the buoys will be angled to create additional sequencing between the electrical signals. A cost function is proposed to minimize the power variation and energy storage while maximizing the delivered energy to the onshore point of common coupling to the electrical grid.

Area efficient self-correcting flip-flops for use with triple modular redundant (TMR) soft-error hardened logic are implemented in a 12-nm finFET process technology. The TMR flip-flop slave latches self-correct in the clock low phase using Muller C-elements in the latch feedback. These C-elements are driven by the two redundant stored values and not by the slave latch itself, saving area over a similar implementation using majority gate feedback. These flip-flops are implemented as large shift-register arrays on a test chip and have been experimentally tested for their soft-error mitigation in static and dynamic modes of operation using heavy ions and protons. We show how high clock skew can result in susceptibility to soft-errors in the dynamic mode, and explain the potential failure mechanism.

In transit visualization offers a desirable approach to performing in situ visualization by decoupling the simulation and visualization components. This decoupling requires that the data be transferred from the simulation to the visualization, which is typically done using some form of aggregation and redistribution. As the data distribution is adjusted to match the visualization’s parallelism during redistribution, the data transport layer must have knowledge of the input data structures to partition or merge them. In this chapter, we will discuss an alternative approach suitable for quickly integrating in transit visualization into simulations without incurring significant overhead or aggregation cost. Our approach adopts an abstract view of the input simulation data and works only on regions of space owned by the simulation ranks, which are sent to visualization clients on demand.

As the legacy distance protection schemes are starting to transition from impedance-based to traveling wave (TW) time-based, it is important to perform diligent simulations prior to commissioning the TW relay. Since Control-Hardware-In-the-Loop (CHIL) simulations have recently become a common practice for power system research, this work aims to illustrate some limitations in the integration of commercially available TW relays in CHIL for transmission-level simulations. The interconnection of Frequency-Dependent (FD) with PI-modeled transmission lines, which is a common practice in CHIL, may lead to sharp reflections that ease the relaying task. However, modeling contiguous lines as FD, or the presence of certain shunt loads, may cover certain TW reflections. As a consequence, the fault location algorithm in the relay may lead to a wrong calculation. In this paper, a qualitative comparison of the performance of commercially available TW relay is carried out to show how the system modeling in CHIL may affect the fault location accuracy.

Variable energy resources (VERs) like wind and solar are the future of electricity generation as we gradually phase out fossil fuel due to environmental concerns. Nations across the globe are also making significant strides in integrating VERs into their power grids as we strive toward a greener future. However, integration of VERs leads to several challenges due to their variable nature and low inertia characteristics. In this paper, we discuss the hurdles faced by the power grid due to high penetration of wind power generation and how energy storage system (ESSs) can be used at the grid-level to overcome these hurdles. We propose a new planning strategy using which ESSs can be sized appropriately to provide inertial support as well as aid in variability mitigation, thus minimizing load curtailment. A probabilistic framework is developed for this purpose, which takes into consideration the outage of generators and the replacement of conventional units with wind farms. Wind speed is modeled using an autoregressive moving average technique. The efficacy of the proposed methodology is demonstrated on the WSCC 9-bus test system.

Magnetic skyrmions are nanoscale whirls of magnetism that can be propagated with electrical currents. The repulsion between skyrmions inspires their use for reversible computing based on the elastic billiard ball collisions proposed for conservative logic in 1982. In this letter, we evaluate the logical and physical reversibility of this skyrmion logic paradigm, as well as the limitations that must be addressed before dissipation-free computation can be realized.

Large scale non-intrusive inspection (NII) of commercial vehicles is being adopted in the U.S. at a pace and scale that will result in a commensurate growth in adjudication burdens at land ports of entry. The use of computer vision and machine learning models to augment human operator capabilities is critical in this sector to ensure the flow of commerce and to maintain efficient and reliable security operations. The development of models for this scale and speed requires novel approaches to object detection and novel adjudication pipelines. Here we propose a notional combination of existing object detection tools using a novel ensembling framework to demonstrate the potential for hierarchical and recursive operations. Further, we explore the combination of object detection with image similarity as an adjacent capability to provide post-hoc oversight to the detection framework. The experiments described herein, while notional and intended for illustrative purposes, demonstrate that the judicious combination of diverse algorithms can result in a resilient workflow for the NII environment.

The characterization of mixtures of non-interacting, spectroscopically similar quantum components has important applications in chemistry, biology, and materials science. We introduce an approach based on quantum tracking control that allows for determining the relative concentrations of constituents in a quantum mixture, using a single pulse which enhances the distinguishability of components of the mixture and has a length that scales linearly with the number of mixture constituents. To illustrate the method, we consider two very distinct model systems: mixtures of diatomic molecules in the gas phase, as well as solid-state materials composed of a mixture of components. A set of numerical analyses are presented, showing strong performance in both settings.

The growing x-ray detection burden for vehicles at Ports of Entry in the US requires the development of efficient and reliable algorithms to assist human operator in detecting contraband. Developing algorithms for large-scale non-intrusive inspection (NII) that both meet operational performance requirements and are extensible for use in an evolving environment requires large volumes and varieties of training data, yet collecting and labeling data for these enivornments is prohibitively costly and time consuming. Given these, generating synthetic data to augment algorithm training has been a focus of recent research. Here we discuss the use of synthetic imagery in an object detection framework, and describe a simulation based approach to determining domain-informed threat image projection (TIP) augmentation.

This paper describes how the performance of motion primitive-based planning algorithms can be improved using reinforcement learning. Specifically, we describe and evaluate a framework that autonomously improves the performance of a primitive-based motion planner. The improvement process consists of three phases: exploration, extraction, and reward updates. This process can be iterated continuously to provide successive improvement. The exploration step generates new trajectories, and the extraction step identifies new primitives from these trajectories. These primitives are then used to update rewards for continued exploration. This framework required novel shaping rewards, development of a primitive extraction algorithm, and modification of the Hybrid A* algorithm. The framework is tested on a navigation task using a nonlinear F-16 model. The framework autonomously added 91 motion primitives to the primitive library and reduced average path cost by 21.6 s, or 35.75% of the original cost. The learned primitives are applied to an obstacle field navigation task, which was not used in training, and reduced path cost by 16.3 s, or 24.1%. Additionally, two heuristics for the modified Hybrid A* algorithm are designed to improve effective branching factor.

OpenMP 5.0 added support for reductions over explicit tasks. This expands the previous reduction support that was limited primarily to worksharing and parallel constructs. While the scope of a reduction operation in a worksharing construct is the scope of the construct itself, the scope of a task reduction can vary. This difference requires syntactical means to define the scope of reductions, e.g., the task_reduction clause, and to associate participating tasks, e.g., the in_reduction clause. Furthermore, the disassociation of the number of threads and the number of tasks creates space for different implementations in the OpenMP runtime. In this work, we provide insights into the behavior and performance of task reduction implementations in GCC/g++ and LLVM/Clang. Our results indicate that task reductions are well supported by both compilers, but their performance differs in some cases and is often determined by the efficiency of the underlying task management.

We demonstrate an optical waveguide device capable of supporting the optical power necessary for trapping a single atom or a cold-atom ensemble with evanescent fields. Our photonic integrated platform successfully manages optical powers of ~30mW.

We evaluate the use of reference modules for monitoring effective irradiance in PV power plants, as compared with traditional plane-of-array (POA) irradiance sensors, for PV monitoring and capacity tests. Common POA sensors such as pyranometers and reference cells are unable to capture module-level irradiance nonuniformity and require several correction factors to accurately represent the conditions for fielded modules. These problems are compounded for bifacial systems, where the power loss due to rear side shading and rear-side plane-of-array (RPOA) irradiance gradients are greater and more difficult to quantify. The resulting inaccuracy can have costly real-world consequences, particularly when the data are used to perform power ratings and capacity tests. Here we analyze data from a bifacial single-axis tracking PV power plant, (175.6 MWdc) using 5 meteorological (MET) stations, located on corresponding inverter blocks with capacities over 4 MWdc. Each MET station consists of bifacial reference modules as well pyranometers mounted in traditional POA and RPOA installations across the PV power plant. Short circuit current measurements of the reference modules are converted to effective irradiance with temperature correction and scaling based on flash test or nameplate short circuit values. Our work shows that bifacial effective irradiance measured by pyranometers averages 3.6% higher than the effective irradiance measured by bifacial reference modules, even when accounting for spectral, angle of incidence, and irradiance nonuniformity. We also performed capacity tests using effective irradiance measured by pyranometers and reference modules for each of the 5 bifacial single-axis tracking inverter blocks mentioned above. These capacity tests evaluated bifacial plant performance at ∼3.9% lower when using bifacial effective irradiance from pyranometers as compared to the same calculation performed with reference modules.

Many teams struggle to adapt and right-size software engineering best practices for quality assurance to fit their context. Introducing software quality is not usually framed in a way that motivates teams to take action, thus resulting in it becoming a "check the box for compliance"activity instead of a cultural practice that values software quality and the effort to achieve it. When and how can we provide effective incentives for software teams to adopt and integrate meaningful and enduring software quality practices? We explored this question through a persona-based ideation exercise at the 2021 Collegeville Workshop on Scientific Software in which we created three unique personas that represent different scientific software developer perspectives.

With the increase in penetration of inverter-based resources (IBRs) in the electrical power system, the ability of these devices to provide grid support to the system has become a necessity. With standards previously developed for the interconnection requirements of grid-following inverters (GFLI) (most commonly photovoltaic inverters), it has been well documented how these inverters 'should' respond to changes in voltage and frequency. However, with other IBRs such as grid-forming inverters (GFMIs) (used for energy storage systems, standalone systems, and as uninterruptable power supplies) these requirements are either: not yet documented, or require a more in deep analysis. With the increased interest in microgrids, GFMIs that can be paralleled onto a distribution system have become desired. With the proper control schemes, a GFMI can help maintain grid stability through fast response compared to rotating machines. This paper will present an experimental comparison of commercially available GFMIand GFLI ' responses to voltage and frequency deviation, as well as the GFMIoperating as a standalone system and subjected to various changes in loads.

Software is ubiquitous in society, but understanding it, especially without access to source code, is both non-trivial and critical to security. A specialized group of cyber defenders conducts reverse engineering (RE) to analyze software. The expertise-driven process of software RE is not well understood, especially from the perspective of workflows and automated tools. We conducted a task analysis to explore the cognitive processes that analysts follow when using static techniques on binary code. Experienced analysts were asked to statically find a vulnerability in a small binary that could allow for unverified access to root privileges. Results show a highly iterative process with commonly used cognitive states across participants of varying expertise, but little standardization in process order and structure. A goal-centered analysis offers a different perspective about dominant RE states. We discuss implications about the nature of RE expertise and opportunities for new automation to assist analysts using static techniques.

We evaluate the use of reference modules for monitoring effective irradiance in PV power plants, as compared with traditional plane-of-array (POA) irradiance sensors, for PV monitoring and capacity tests. Common POA sensors such as pyranometers and reference cells are unable to capture module-level irradiance nonuniformity and require several correction factors to accurately represent the conditions for fielded modules. These problems are compounded for bifacial systems, where the power loss due to rear side shading and rear-side plane-of-array (RPOA) irradiance gradients are greater and more difficult to quantify. The resulting inaccuracy can have costly real-world consequences, particularly when the data are used to perform power ratings and capacity tests. Here we analyze data from a bifacial single-axis tracking PV power plant, (175.6 MWdc) using 5 meteorological (MET) stations, located on corresponding inverter blocks with capacities over 4 MWdc. Each MET station consists of bifacial reference modules as well pyranometers mounted in traditional POA and RPOA installations across the PV power plant. Short circuit current measurements of the reference modules are converted to effective irradiance with temperature correction and scaling based on flash test or nameplate short circuit values. Our work shows that bifacial effective irradiance measured by pyranometers averages 3.6% higher than the effective irradiance measured by bifacial reference modules, even when accounting for spectral, angle of incidence, and irradiance nonuniformity. We also performed capacity tests using effective irradiance measured by pyranometers and reference modules for each of the 5 bifacial single-axis tracking inverter blocks mentioned above. These capacity tests evaluated bifacial plant performance at ∼3.9% lower when using bifacial effective irradiance from pyranometers as compared to the same calculation performed with reference modules.

Communication-assisted adaptive protection can improve the speed and selectivity of the protection system. However, in the event, that communication is disrupted to the relays from the centralized adaptive protection system, predicting the local relay protection settings is a viable alternative. This work evaluates the potential for machine learning to overcome these challenges by using the Prophet algorithm programmed into each relay to individually predict the time-dial (TDS) and pickup current (IPICKUP) settings. A modified IEEE 123 feeder was used to generate the data needed to train and test the Prophet algorithm to individually predict the TDS and IPICKUP settings. The models were evaluated using the mean average percentage error (MAPE) and the root mean squared error (RMSE) as metrics. The results show that the algorithms could accurately predict IPICKUP setting with an average MAPE accuracy of 99.961%, and the TDS setting with a average MAPE accuracy of 94.32% which is sufficient for protection parameter prediction.

This study presents a method that can be used to gain information relevant to determining the corrosion risk for spent nuclear fuel (SNF) canisters during extended dry storage. Currently, it is known that stainless steel canisters are susceptible to chloride-induced stress corrosion cracking (CISCC). However, the rate of CISCC degradation and the likelihood that it could lead to a through-wall crack is unknown. This study uses well-developed computational fluid dynamics and particle-tracking tools and applies them to SNF storage to determine the rate of deposition on canisters. The deposition rate is determined for a vertical canister system and a horizontal canister system, at various decay heat rates with a uniform particle size distribution, ranging from 0.25 to 25 µm, used as an input. In all cases, most of the dust entering the overpack passed through without depositing. Most of what was retained in the overpack was deposited on overpack surfaces (e.g., inlet and outlet vents); only a small fraction was deposited on the canister itself. These results are provided for generalized canister systems with a generalized input; as such, this technical note is intended to demonstrate the technique. This study is a part of an ongoing effort funded by the U.S. Department of Energy, Nuclear Energy Office of Spent Fuel Waste Science and Technology, which is tasked with doing research relevant to developing a sound technical basis for ensuring the safe extended storage and subsequent transport of SNF. This work is being presented to demonstrate a potentially useful technique for SNF canister vendors, utilities, regulators, and stakeholders to utilize and further develop for their own designs and site-specific studies.

This paper presents a type-IV wind turbine generator (WTG) model developed in MATLAB/Simulink. An aerodynamic model is used to improve an electromagnetic transient model. This model is further developed by incorporating a single-mass model of the turbine and including generator torque control from an aerodynamic model. The model is validated using field data collected from an actual WTG located in the Scaled Wind Farm Technology (SWiFT) facility. The model takes the nacelle wind speed as an estimate. To ensure the model and the SWiFT WTG field data is compared accurately, the wind speed is estimated using a Kalman filter. Simulation results shows that using a single-mass model instead of a two-mass model for aerodynamic torque, including the generator torque control from SWiFT, estimating wind speed via the Kalman filter and tunning the synchronous generator, accurately represent the generator torque, speed, and power, compared to the SWiFT WTG field data.

Many, if not all, Waste Management Organisation programs will include criticality safety. As criticality safety in the long-term, i.e. considered over post-closure timescales in dedicated disposal facilities, is a unique challenge for geological disposal there is limited opportunity for sharing of experience within an individual organization/country. Therefore, sharing of experience and knowledge between WMOs to understand any similarities and differences will be beneficial in understanding where the approaches are similar and where they are not, and the reasons for this. To achieve this benefit a project on Post-Closure Criticality Safety has been established through the Implementing Geological Disposal - Technology Platform with the overall aim to facilitate the sharing of this knowledge. This project currently has 11 participating nations, including the United States and this paper presents the current position in the United States.

Growing interest in renewable energy sources has led to an increased installation rate of distributed energy resources (DERs) such as solar photovoltaics (PVs) and wind turbine generators (WTGs). The variable nature of DERs has created several challenges for utilities and system operators related to maintaining voltage and frequency. New grid standards are requiring DERs to provide voltage regulation across distribution networks. Volt-Var Curve (VVC) control is an autonomous grid-support function that provides voltage regulation based on the relationship between voltage and reactive power. This paper evaluates the performance of a WTG operating with VVC control. The evaluation of the model involves a MATLAB/Simulink simulation of a distribution system. For this simulation the model considers three WTGs and a variable load that creates a voltage event.

It is impossible in practice to comprehensively test even small software programs due to the vastness of the reachable state space; however, modern cyber-physical systems such as aircraft require a high degree of confidence in software safety and reliability. Here we explore methods of generating test sets to effectively and efficiently explore the state space for a module based on the Traffic Collision Avoidance System (TCAS) used on commercial aircraft. A formal model of TCAS in the model-checking language NuSMV provides an output oracle. We compare test sets generated using various methods, including covering arrays, random, and a low-complexity input paradigm applied to 28 versions of the TCAS C program containing seeded errors. Faults are triggered by tests for all 28 programs using a combination of covering arrays and random input generation. Complexity-based inputs perform more efficiently than covering arrays, and can be paired with random input generation to create efficient and effective test sets. A random forest classifier identifies variable values that can be targeted to generate tests even more efficiently in future work, by combining a machine-learned fuzzing algorithm with more complex model oracles developed in model-based systems engineering (MBSE) software.

Abstract not provided.

Grid technologies connected via power electronic converter (PEC) interfaces increasingly include the grid support functions for voltage and frequency support defined by the IEEE 1547-2018 standard. The shift towards converter-based generation necessitates accurate PEC models for assessing system dynamics that were previously ignored in conventional power systems. In this paper, a method for assessing photovoltaic (PV) inverter dynamics using a data-driven technique with power hardware-in-the-loop is presented. The data-driven modeling technique uses various probing signals to estimate commercial off-the-shelf (COTS) inverter dynamics. The MATLAB system identification toolbox is used to develop a dynamic COTS inverter model from the perturbed grid voltage (i.e., probing signal) and measured current injected to the grid by the inverter. The goodness-of-fit of COTS inverter dynamics in Volt-VAr support mode under each probing signal is compared. The results show that the logarithmic square-chirp probing signal adequately excites the COTS inverter in Volt-VAr mode to fit a data-driven dynamic model.

Abstract not provided.

This manuscript presents the recent advances in Mixed-Integer Nonlinear Programming (MINLP) and Generalized Disjunctive Programming (GDP) with a particular scope for superstructure optimization within Process Systems Engineering (PSE). We present an environment of open-source software packages written in Python and based on the algebraic modeling language Pyomo. These packages include MindtPy, a solver for MINLP that implements decomposition algorithms for such problems, CORAMIN, a toolset for MINLP algorithms providing relaxation generators for nonlinear constraints, Pyomo.GDP, a modeling extension for Generalized Disjunctive Programming that allows users to represent their problem as a GDP natively, and GDPOpt, a collection of algorithms explicitly tailored for GDP problems. Combining these tools has allowed us to solve several problems relevant to PSE, which we have gathered in an easily installable and accessible library, GDPLib. We show two examples of these models and how the flexibility of modeling given by Pyomo.GDP allows for efficient solutions to these complex optimization problems. Finally, we show an example of integrating these tools with the framework IDAES PSE, leading to optimal process synthesis and conceptual design with advanced multi-scale PSE modeling systems.

The goal of this paper is to present a set of measurements from a benchmark structure containing two bolted joints to support future efforts to predict the damping due to the joints and to model nonlinear coupling between the first two elastic modes. Bolted joints introduce nonlinearities in structures, typically causing a softening in the natural frequency and an increase in damping because of frictional slip between the contact interfaces within the joint. These nonlinearities pose significant challenges when characterizing the response of the structure under a large range of load amplitudes, especially when the modal responses become coupled, causing the effective damping and natural frequency to not only depend on the excitation amplitude of the targeted mode, but also the relative amplitudes of other modes. In this work, two nominally identical benchmark structures, known in some prior works as the S4 beam, are tested to characterize their nonlinear properties for the first two elastic modes. Detailed surface measurements are presented and validated through finite element analysis and reveal distinct contact interactions between the two sets of beams. The free-free test structures are excited with an impact hammer and the transient response is analyzed to extract the damping and frequency backbone curves. A range of impact amplitudes and drive points are used to isolate a single mode or to excite both modes simultaneously. Differences in the nonlinear response correlate with the relative strength of the modes that are excited, allowing one to characterize mode coupling. Each of the beams shows different nonlinear properties for each mode, which is attributed to the different contact pressure distributions between the parts, although the mode coupling relationship is found to be consistent between the two. The test data key finding are presented in this paper and the supporting data is available on a public repository for interested researchers.

This paper presents a run-to-run (R2R) controller for mechanical serial sectioning (MSS). MSS is a destructive material analysis process which repeatedly removes a thin layer of material and images the exposed surface. The images are then used to gain insight into the material properties and often to construct a 3-dimensional reconstruction of the material sample. Currently, an experience human operator selects the parameters of the MSS to achieve the desired thickness. The proposed R2R controller will automate this process while improving the precision of the material removal. The proposed R2R controller solves an optimization problem designed to minimize the variance of the material removal subject to achieving the expected target removal. This optimization problem was embedded in an R2R framework to provide iterative feedback for disturbance rejection and convergence to the target removal amount. Since an analytic model of the MSS system is unavailable, we adopted a data-driven approach to synthesize our R2R controller from historical data. The proposed R2R controller is demonstrated through simulations. Future work will empirically demonstrate the proposed R2R through experiments with a real MSS system.

Heat waves are increasing in severity, duration, and frequency, making historical weather patterns insufficient for assessments of building resilience. This work introduces a stochastic weather generator called the multi-scenario extreme weather simulator (MEWS) that produces credible future heat waves. MEWS calculates statistical parameters from historical weather data and then shifts them using climate projections of increasing severity and frequency. MEWS is demonstrated using the EnergyPlus medium office prototype model for climate zone 4B using five climate scenarios to 2060. The results show how changes in climate and heat waves affect electric loads, peak loads, and thermal comfort with uncertainty.

Abstract not provided.

Calibrating a finite element model to test data is often required to accurately characterize a joint, predict its dynamic behavior, and determine fastener fatigue life. In this work, modal testing, model calibration, and fatigue analysis are performed for a bolted structure, and various joint modeling techniques are compared. The structure is designed to test a single bolt to fatigue failure by utilizing an electrodynamic modal shaker to axially force the bolted joint at resonance. Modal testing is done to obtain the dynamic properties, evaluate finite element joint modeling techniques, and assess the effectiveness of a vibration approach to fatigue testing of bolts. Results show that common joint models can be inaccurate in predicting bolt loads, and even when updated using modal test data, linear structural models alone may be insufficient in evaluating fastener fatigue.

Transportation of sodium-bonded spent fuel appears to present no unique challenges. Storage systems for this fuel should be designed to keep water, both liquid and vapor, from contacting the spent fuel. This fuel is not suitable for geologic disposal; therefore, how the spent sodium bonded fuel will be processed and the characteristics of the final disposal waste form(s) need to be considered. TRISO spent fuel appears to present no unique challenges in terms of transportation, storage, or disposal. If the graphite block is disposed of with the TRISO spent fuel, the 14C and 3H generated would need to be considered in the postclosure performance assessment. Salt waste from the molten salt reactor has yet to be transported or stored and might be a challenge to dispose of in a non-salt repositories. Like sodium-bonded spent fuel, how the salt will be treated and the characteristics of the final disposal waste form(s) need to be considered. In addition, radiolysis in the frozen salt waste form continues to generate gas, which presents a hazard. Both HALEU and high-enriched uranium SNF are currently being stored and transported by the DOE. Disposal of fuels with enrichments greater than 5% was included in the disposal plan for Yucca Mountain. The increased potential for criticality associated with the higher enriched SNF is mitigated by additional criticality control measures. Fuels that are similar to some ATFs were part of the disposal plan for Yucca Mountain. Some of the properties of these fuels (swelling, generation of 14C) would have to be considered as part of a postclosure performance assessment.

The detonation of explosives produces luminous fireballs often containing particulates such as carbon soot or remnants of partially reacted explosives. The spatial distribution of these particulates is of great interest for the derivation and validation of models. In this work, three ultra-high-speed imaging techniques: diffuse back-illumination extinction, schlieren, and emission imaging, are utilized to investigate the particulate quantity, spatial distribution, and structure in a small-scale fireball. The measurements show the evolution of the particulate cloud in the fireball, identifying possible emission sources and regions of high optical thickness. Extinction measurements performed at two wavelengths shows that extinction follows the inverse wavelength behavior expected of absorptive particles in the Rayleigh scattering regime. The estimated mass from these extinction measurements shows an average soot yield consistent with previous soot collection experiments. The imaging diagnostics discussed in the current work can provide detailed information on the spatial distribution and concentration of soot, crucial for validation opportunities in the future.

Iterative methods for solving linear systems serve as a basic building block for computational science. The computational cost of these methods can be significantly influenced by the round-off errors that accumulate as a result of their implementation in finite precision. In the extreme case, round-off errors that occur in practice can completely prevent an implementation from satisfying the accuracy and convergence behavior prescribed by its underlying algorithm. In the exascale era where cost is paramount, a thorough and rigorous analysis of the delay of convergence due to round-off should not be ignored. In this paper, we use a small model problem and the Jacobi iterative method to demonstrate how the Coq proof assistant can be used to formally specify the floating-point behavior of iterative methods, and to rigorously prove the accuracy of these methods.

Abstract not provided.

Refractory complex concentrated alloys are an emerging class of materials that attracts attention due to their stability and performance at high temperatures. In this study, we investigate the variations in the mechanical and thermal properties across a broad compositional space for the refractory MoNbTaTi quaternary using high-throughput ab-initio calculations and experimental characterization. For all the properties surveyed, we note a good agreement between our modeling predictions and the experimentally measured values. We reveal the particular role of molybdenum (Mo) to achieve high strength when in high concentration. We trace the origin of this phenomenon to a shift from metallic to covalent bonding when the Mo content is increased. Additionally, a mechanistic, dislocation-based description of the yield strength further explains such high strength due to a combination of high bulk and shear moduli, accompanied by the relatively small size of the Mo atom compared to the other atoms in the alloy. Our analysis of the thermodynamics properties shows that regardless of the composition, this class of quaternary alloys shows good stability and low sensitivity to temperature. Taken together, these results pave the way for the design of new high-performance refractory alloys beyond the equimolar composition found in high-entropy alloys.

Multi-model Monte Carlo methods have been illustrated to be an efficient and accurate alternative to standard Monte Carlo (MC) in the model-based propagation of uncertainty in entry, descent, and landing (EDL) applications. These multi-model MC methods fuse predictions from low-fidelity models with the high-fidelity EDL model of interest to produce unbiased statistics with a fraction of the computational cost. The accuracy and efficiency of the multi-model MC methods are dependent upon the magnitude of correlations of the low-fidelity models with the high-fidelity model, but also upon the correlation amongst the low-fidelity models, and their relative computational cost. Because of this layer of complexity, the question of how to optimally select the set of low-fidelity models has remained open. In this work, methods for optimal model construction and tuning are investigated as a means to increase the speed and precision of trajectory simulation for EDL. Specifically, the focus is on the inclusion of low-fidelity model tuning within the sample allocation optimization that accompanies multi-model MC methods. Results indicate that low-fidelity model tuning can significantly improve efficiency and precision of trajectory simulations and provide an increased edge to multi-model MC methods when compared to standard MC.

This work explores deriving transmissibility functions for a missile from a measured location at the base of the fairing to a desired location within the payload. A pressure on the outside of the fairing and the rocket motor’s excitation creates an acceleration at a measured location and a desired location. Typically, the desired location is not measured. In fact, it is typical that the payload may change, but measured acceleration at the base of the fairing is generally similar to previous test flights. Given this knowledge, it is desired to use a finite-element model to create a transmissibility function which relates acceleration from the previous test flight’s measured location at the base of the fairing to acceleration at a location in the new payload. Four methods are explored for deriving this transmissibility, with the goal of finding an appropriate transmissibility when both the pressure and rocket motor excitation are equally present. These methods are assessed using transient results from a simple example problem, and it is found that one of the methods gives good agreement with the transient results for the full range of loads considered.

This paper presents the formulation, implementation, and demonstration of a new, largely phenomenological, model for the damage-free (micro-crack-free) thermomechanical behavior of rock salt. Unlike most salt constitutive models, the new model includes both drag stress (isotropic) and back stress (kinematic) hardening. The implementation utilizes a semi-implicit scheme and a fall-back fully-implicit scheme to numerically integrate the model's differential equations. Particular attention was paid to the initial guesses for the fully-implicit scheme. Of the four guesses investigated, an initial guess that interpolated between the previous converged state and the fully saturated hardening state had the best performance. The numerical implementation was then used in simulations that highlighted the difference between drag stress hardening versus combined drag and back stress hardening. Simulations of multi-stage constant stress tests showed that only combined hardening could qualitatively represent reverse (inverse transient) creep, as well as the large transient strains experimentally observed upon switching from axisymmetric compression to axisymmetric extension. Simulations of a gas storage cavern subjected to high and low gas pressure cycles showed that combined hardening led to substantially greater volume loss over time than drag stress hardening alone.

A crucial component of field testing is the utilization of numerical models to better understand the system and the experimental data being collected. Meshing and modeling field tests is a complex and computationally demanding problem. Hexahedral elements cannot always reproduce experimental dimensions leading to grid orientation or geometric errors. Voronoi meshes can match complex geometries without sacrificing orthogonality. As a result, here we present a high-resolution 3D numerical study for the BATS heater test at the WIPP that compares both a standard non-deformed cartesian mesh along with a Voronoi mesh to match field data collected during a salt heater experiment.

For the model-based control of low-voltage microgrids, state and parameter information are required. Different optimal estimation techniques can be employed for this purpose. However, these estimation techniques require knowledge of noise covariances (process and measurement noise). Incorrect values of noise covariances can deteriorate the estimator performance, which in turn can reduce the overall controller performance. This paper presents a method to identify noise covariances for voltage dynamics estimation in a microgrid. The method is based on the autocovariance least squares technique. A simulation study of a simplified 100 kVA, 208 V microgrid system in MATLAB/Simulink validates the method. Results show that estimation accuracy is close to the actual value for Gaussian noise, and non-Gaussian noise has a slightly larger error.

This paper presents a visualization technique for incorporating eigenvector estimates with geospatial data to create inter-area mode shape maps. For each point of measurement, the method specifies the radius, color, and angular orientation of a circular map marker. These characteristics are determined by the elements of the right eigenvector corresponding to the mode of interest. The markers are then overlaid on a map of the system to create a physically intuitive visualization of the mode shape. This technique serves as a valuable tool for differentiating oscillatory modes that have similar frequencies but different shapes. This work was conducted within the Western Interconnection Modes Review Group (WIMRG) in the Western Electric Coordinating Council (WECC). For testing, we employ the WECC 2021 Heavy Summer base case, which features a high-fidelity, industry standard dynamic model of the North American Western Interconnection. Mode estimates are produced via eigen-decomposition of a reduced-order state matrix identified from simulated ringdown data. The results provide improved physical intuition about the spatial characteristics of the inter-area modes. In addition to offline applications, this visualization technique could also enhance situational awareness for system operators when paired with online mode shape estimates.

Rock salt is being considered as a medium for energy storage and radioactive waste disposal. A Disturbed Rock Zone (DRZ) develops in the immediate vicinity of excavations in rock salt, with an increase in permeability, which alters the migration of gases and liquids around the excavation. When creep occurs adjacent to a stiff inclusion such as a concrete plug, it is expected that the stress state near the inclusion will become more hydrostatic and less deviatoric, promoting healing (permeability reduction) of the DRZ. In this scoping study, we measured the permeability of DRZ rock salt with time adjacent to inclusions (plugs) of varying stiffness to determine how the healing of rock salt, as reflected in the permeability changes, is a function of the stress and time. Samples were created with three different inclusion materials in a central hole along the axis of a salt core: (i) very soft silicone sealant, (ii) sorel cement, and (iii) carbon steel. The measured permeabilities are corrected for the gas slippage effect. We observed that the permeability change is a function of the inclusion material. The stiffer the inclusion, the more rapidly the permeability reduces with time.

Abstract not provided.

Carbon sequestration is a growing field that requires subsurface monitoring for potential leakage of the sequestered fluids through the casing annulus. Sandia National Laboratories (SNL) is developing a smart collar system for downhole fluid monitoring during carbon sequestration. This technology is part of a collaboration between SNL, University of Texas at Austin (UT Austin) (project lead), California Institute of Technology (Caltech), and Research Triangle Institute (RTI) to obtain real-time monitoring of the movement of fluids in the subsurface through direct formation measurements. Caltech and RTI are developing millimeter-scale radio frequency identification (RFID) sensors that can sense carbon dioxide, pH, and methane. These sensors will be impervious to cement, and as such, can be mixed with cement and poured into the casing annulus. The sensors are powered and communicate via standard RFID protocol at 902-928 MHz. SNL is developing a smart collar system that wirelessly gathers RFID sensor data from the sensors embedded in the cement annulus and relays that data to the surface via a wired pipe that utilizes inductive coupling at the collar to transfer data through each segment of pipe. This system cannot transfer a direct current signal to power the smart collar, and therefore, both power and communications will be implemented using alternating current and electromagnetic signals at different frequencies. The complete system will be evaluated at UT Austin's Devine Test Site, which is a highly characterized and hydraulically fractured site. This is the second year of the three-year effort, and a review of SNL's progress on the design and implementation of the smart collar system is provided.

In high temperature (HT) environments often encountered in geothermal wells, data rate transfers for downhole instrumentation are relatively limited due to transmission line bandwidth and insertion loss and the processing speed of HT microcontrollers. In previous research, Sandia National Laboratory Geothermal Department obtained 3.8 Mbps data rates over 1524 m (5000 ft) for single conductor wireline cable with less than a 1x10^-8 bit error rate utilizing low temperature NI^TM hardware (formerly National Instruments^TM). Our protocol technique was a combination of orthogonal frequency-division multiplexing and quadrature amplitude modulation across the bandwidth of the single conductor wireline. This showed it is possible to obtain high data rates in low bandwidth wirelines. This paper focuses on commercial HT microcontrollers (µC), rather than low temperature NI^TM modules, to enable high-speed communication in an HT environment. As part of this effort, four devices were evaluated, and an optimal device (SM320F28335-HT) was selected for its high clock rates, floating-point unit, and on-board analog-to-digital converter. A printed circuit board was assembled with the HT µC, an HT resistor digital-to-analog converter, and an HT line driver. The board was tested at the microcontroller's rated maximum temperature (210°C) for a week while transmitting through a 1524 m (5000 ft) wireline. A final test was conducted to the point of failure at elevated temperatures. This paper will discuss communication methods, achieved data rates, and hardware selection. This effort contributes to the enhancement of HT instrumentation by enabling greater sensor counts and improving data accuracy and transfer rates.

We propose the use of balanced iterative reducing and clustering using hierarchies (BIRCH) combined with linear regression to predict the reduced Young's modulus and hardness of highly heterogeneous materials from a set of nanoindentation experiments. We first use BIRCH to cluster the dataset according to its mineral compositions, which are derived from the spectral matching of energy-dispersive spectroscopy data through the modular automated processing system (MAPS) platform. We observe that grouping our dataset into five clusters yields the best accuracy as well as a reasonable representation of mineralogy in each cluster. Subsequently, we test four types of regression models, namely linear regression, support vector regression, Gaussian process regression, and extreme gradient boosting regression. The linear regression and Gaussian process regression provide the most accurate prediction, and the proposed framework yields R2 = 0.93 for the test set. Although the study is needed more comprehensively, our results shows that machine learning methods such as linear regression or Gaussian process regression can be used to accurately estimate mechanical properties with a proper number of grouping based on compositional data.

We propose a two-stage scenario-based stochastic optimization problem to determine investments that enhance power system resilience. The proposed optimization problem minimizes the Conditional Value at Risk (CVaR) of load loss to target low-probability high-impact events. We provide results in the context of generator winterization investments in Texas using winter storm scenarios generated from historical data collected from Winter Storm Uri. Results illustrate how the CVaR metric can be used to minimize the tail of the distribution of load loss and illustrate how risk-Aversity impacts investment decisions.

Neural networks (NN)s have been increasingly proposed as surrogates for approximation of systems with computationally expensive physics for rapid online evaluation or exploration. As these surrogate models are integrated into larger optimization problems used for decision making, there is a need to verify their behavior to ensure adequate performance over the desired parameter space. We extend the ideas of optimization-based neural network verification to provide guarantees of surrogate performance over the feasible optimization space. In doing so, we present formulations to represent neural networks within decision-making problems, and we develop verification approaches that use model constraints to provide increasingly tight error estimates. We demonstrate the capabilities on a simple steady-state reactor design problem.

Given a graph, finding the distance-2 maximal independent set (MIS-2) of the vertices is a problem that is useful in several contexts such as algebraic multigrid coarsening or multilevel graph partitioning. Such multilevel methods rely on finding the independent vertices so they can be used as seeds for aggregation in a multilevel scheme. We present a parallel MIS-2 algorithm to improve performance on modern accelerator hardware. This algorithm is implemented using the Kokkos programming model to enable performance portability. We demonstrate the portability of the algorithm and the performance on a variety of architectures (x86/ARM CPUs and NVIDIA/AMD GPUs). The resulting algorithm is also deterministic, producing an identical result for a given input across all of these platforms. The new MIS-2 implementation outperforms implementations in state of the art libraries like CUSP and ViennaCL by 3-8x while producing similar quality results. We further demonstrate the benefits of this approach by developing parallel graph coarsening scheme for two different use cases. First, we develop an algebraic multigrid (AMG) aggregation scheme using parallel MIS-2 and demonstrate the benefits as opposed to previous approaches used in the MueLu multigrid package in Trilinos. We also describe an approach for implementing a parallel multicolor 'cluster' Gauss-Seidel preconditioner using this MIS-2 coarsening, and demonstrate better performance with an efficient, parallel, mul-ticolor Gauss-Seidel algorithm.

Applications such as counterfeit identification, quality control, and non-destructive material identification benefit from improved spatial and compositional analysis. X-ray Computed Tomography is used in these applications but is limited by the X-ray focal spot size and the lack of energy-resolved data. Recently developed hyperspectral X-ray detectors estimate photon energy, which enables composition analysis but lacks spatial resolution. Moving beyond bulk homogeneous transmission anodes toward multi-metal patterned anodes enables improvements in spatial resolution and signal-to-noise ratios in these hyperspectral X-ray imaging systems. We aim to design and fabricate transmission anodes that facilitate confirmation of previous simulation results. These anodes are fabricated on diamond substrates with conventional photolithography and metal deposition processes. The final transmission anode design consists of a cluster of three disjoint metal bumps selected from molybdenum, silver, samarium, tungsten, and gold. These metals are chosen for their k-lines, which are positioned within distinct energy intervals of interest and are readily available in standard clean rooms. The diamond substrate is chosen for its high thermal conductivity and high transmittance of X-rays. The feature size of the metal bumps is chosen such that the cluster is smaller than the 100 m diameter of the impinging electron beam in the X-ray tube. This effectively shrinks the X-ray focal spot in the selected energy bands. Once fabricated, our transmission anode is packaged in a stainless-steel holder that can be retrofitted into our existing X-ray tube. Innovations in anode design enable an inexpensive and simple method to improve existing X-ray imaging systems.

Hyperspectral Computed Tomography (HCT) Data is often visualized using dimension reduction algorithms. However, these methods often fail to adequately differentiate between materials with similar spectral signatures. Previous work showed that a combination of image preprocessing, clustering, and dimension reduction techniques can be used to colorize simulated HCT data and enhance the contrast between similar materials. In this work, we evaluate the efficacy of these existing methods on experimental HCT data and propose new improvements to the robustness of these methods. We introduce an automated channel selection method and compare the Feldkamp, Davis, and Kress filtered back-projection (FBP) algorithm with the maximum-likelihood estimation-maximization (MLEM) algorithm in terms of HCT reconstruction image quality and its effect on different colorization methods. Additionally, we propose adaptations to the colorization process that eliminate the need for a priori knowledge of the number distinct materials for material classification. Our results show that these methods generalize to materials in real-world experimental HCT data for both colorization and classification tasks; both tasks have applications in industry, medicine, and security, wherever rapid visualization and identification is needed.

With the increase in penetration of inverter-based resources (IBRs) in the electrical power system, the ability of these devices to provide grid support to the system has become a necessity. With standards previously developed for the interconnection requirements of grid-following inverters (GFLI) (most commonly photovoltaic inverters), it has been well documented how these inverters 'should' respond to changes in voltage and frequency. However, with other IBRs such as grid-forming inverters (GFMIs) (used for energy storage systems, standalone systems, and as uninterruptable power supplies) these requirements are either: not yet documented, or require a more in deep analysis. With the increased interest in microgrids, GFMIs that can be paralleled onto a distribution system have become desired. With the proper control schemes, a GFMI can help maintain grid stability through fast response compared to rotating machines. This paper will present an experimental comparison of commercially available GFMIand GFLI ' responses to voltage and frequency deviation, as well as the GFMIoperating as a standalone system and subjected to various changes in loads.

The Cramér-Rao Lower Bound (CRLB) is used as a classical benchmark to assess estimators. Online algorithms for estimating modal properties from ambient data, i.e., mode meters, can benefit from accurate estimates of forced oscillations. The CRLB provides insight into how well forced oscillation parameters, e.g., frequency and amplitude, can be estimated. Previous works have solved the lower bound under a single-channel PMU measurement; thus, this paper extends works further to study CRLB under two-channel PMU measurements. The goal is to study how correlated/uncorrelated noise can affect estimation accuracy. Interestingly, these studies shows that correlated noise can decrease the CRLB in some cases. This paper derives the CRLB for the two-channel case and discusses factors that affect the bound.

Abstract not provided.

A forward analytic model is required to rapidly simulate the neutron time-of-flight (nToF) signals that result from magnetized liner inertial fusion (MagLIF) experiments at Sandia’s Z Pulsed Power Facility. Various experimental parameters, such as the burn-weighted fuel-ion temperature and liner areal density, determine the shape of the nToF signal and are important for characterizing any given MagLIF experiment. Extracting these parameters from measured nToF signals requires an appropriate analytic model that includes the primary deuterium-deuterium neutron peak, once-scattered neutrons in the beryllium liner of the MagLIF target, and direct beamline attenuation. Mathematical expressions for this model were derived from the general-geometry time- and energy-dependent neutron transport equation with anisotropic scattering. Assumptions consistent with the time-of-flight technique were used to simplify this linear Boltzmann transport equation into a more tractable form. Models of the uncollided and once-collided neutron scalar fluxes were developed for one of the five nToF detector locations at the Z-Machine. Numerical results from these models were produced for a representative MagLIF problem and found to be in good agreement with similar neutron transport simulations. Twenty experimental MagLIF data sets were analyzed using the forward models, which were determined to only be significantly sensitive to the ion temperature. The results of this work were also found to agree with values obtained separately using a zero scatter analytic model and a high-fidelity Monte Carlo simulation. Inherent difficulties in this and similar techniques are identified, and a new approach forward is suggested.

Abstract not provided.

We present a field-deployable microfluidic immunoassay device in response to the need for sensitive, quantitative, and high-throughput protein detection at point-of-need. The portable microfluidic system facilitates eight magnetic bead-based sandwich immunoassays from raw samples in 45 minutes. An innovative bead actuation strategy was incorporated into the system to automate multiple sample process steps with minimal user intervention. The device is capable of quantitative and sensitive protein analysis with a 10 pg/ml detection limit from interleukin 6-spiked human serum samples. We envision the reported device offering ultrasensitive point-of-care immunoassay tests for timely and accurate clinical diagnosis.

Abstract not provided.

Stochasticity is ubiquitous in the world around us. However, our predominant computing paradigm is deterministic. Random number generation (RNG) can be a computationally inefficient operation in this system especially for larger workloads. Our work leverages the underlying physics of emerging devices to develop probabilistic neural circuits for RNGs from a given distribution. However, codesign for novel circuits and systems that leverage inherent device stochasticity is a hard problem. This is mostly due to the large design space and complexity of doing so. It requires concurrent input from multiple areas in the design stack from algorithms, architectures, circuits, to devices. In this paper, we present examples of optimal circuits developed leveraging AI-enhanced codesign techniques using constraints from emerging devices and algorithms. Our AI-enhanced codesign approach accelerated design and enabled interactions between experts from different areas of the micro-electronics design stack including theory, algorithms, circuits, and devices. We demonstrate optimal probabilistic neural circuits using magnetic tunnel junction and tunnel diode devices that generate an RNG from a given distribution.

The focus of this study is on spectral equivalence results for higher-order tensor product finite elements in the H(curl), H(div), and L2 function spaces. For certain choices of the higher-order shape functions, the resulting mass and stiffness matrices are spectrally equivalent to those for an assembly of lowest-order edge-, face- or interior-based elements on the associated Gauss–Lobatto–Legendre (GLL) mesh.

Neuromorphic computing promises revolutionary improvements over conventional systems for applications that process unstructured information. To fully realize this potential, neuromorphic systems should exploit the biomimetic behavior of emerging nanodevices. In particular, exceptional opportunities are provided by the non-volatility and analog capabilities of spintronic devices. While spintronic devices that emulate neurons have been previously proposed, they require complementary metal-oxide semiconductor (CMOS) technology to function. In turn, this significantly increases the power consumption, fabrication complexity, and device area of a single neuron. This work reviews three previously proposed CMOS-free spintronic neurons designed to resolve this issue.

A 0.2-2 GHz digitally programmable RF delay element based on a time-interleaved multi-stage switched-capacitor (TIMS-SC) approach is presented. The proposed approach enables hundreds of ns of broadband RF delay by employing sample time expansion in multiple stages of switched-capacitor storage elements. The delay element was implemented in a 45 nm SOI CMOS process and achieves a 2.55-448.6 ns programmable delay range with < 0.12% delay variation across 1.8 GHz of bandwidth at maximum delay, 2.42 ns programmable delay steps, and 330 ns/mm2 area efficiency. The device achieves 24 dB gain, 7.1 dB noise figure, and consumes 80 mW from a 1 V supply with an active area of 1.36 mm2.

Metasurface lenses are fabricated using membrane projection lithography following a CMOS-compatible process flow. The lenses are 10-mm in diameter and employ 3-dimensional unit cells designed to function in the mid-infrared spectral range.

Femtosecond laser electronic excitation tagging (FLEET) is a powerful unseeded velocimetry technique typically used to measure one component of velocity along a line, or two or three components from a dot. In this Letter, we demonstrate a dotted-line FLEET technique which combines the dense profile capability of a line with the ability to perform two-component velocimetry with a single camera on a dot. Our set-up uses a single beam path to create multiple simultaneous spots, more than previously achieved in other FLEET spot configurations. We perform dotted-line FLEET measurements downstream of a highly turbulent, supersonic nitrogen free jet. Dotted-line FLEET is created by focusing light transmitted by a periodic mask with rectangular slits of 1.6 × 40 mm2 and an edge-to-edge spacing of 0.5 mm, then focusing the imaged light at the measurement region. Up to seven symmetric dots spaced approximately 0.9 mm apart, with mean full-width at half maximum diameters between 150 and 350 µm, are simultaneously imaged. Both streamwise and radial velocities are computed and presented in this Letter.

Density fluctuations in compressible turbulent boundary layers cause aero-optical distortions that affect the performance of optical systems such as sensors and lasers. The development of models for predicting the aero-optical distortions relies on theory and reference data that can be obtained from experiments and time-resolved simulations. This paper reports on wall-modeled large-eddy simulations of turbulent boundary layers over a flat plate at Mach 3.5, 7.87, and 13.64. The conditions for the Mach 3.5 case match those for the DNS presented by Miller et al.1 The Mach 7.87 simulation match those inside the Hypersonic Wind Tunnel at Sandia National Laboratories. For the Mach 13.64, the conditions inside the Arnold Engineering Development Complex Hypervelocity Tunnel 9 are matched. Overall, adequate agreement of the velocity and temperature as well as Reynolds stress profiles with reference data from direct numerical simulations is obtained for the different Mach numbers. For all three cases, the normalized root-mean-square optical path difference was computed and compared with data obtained from the reference direct numerical simulations and experiments, as well as predictions obtained with a semi-analytical relationship by Notre Dame University. Above Mach five, the normalized path difference obtained from the simulations is above the model prediction. This provides motivation for future work aimed at evaluating the assumptions behind the Notre Dame model for hypersonic boundary layer flows.

Metal additive manufacturing allows for the fabrication of parts at the point of use as well as the manufacture of parts with complex geometries that would be difficult to manufacture via conventional methods (milling, casting, etc.). Additively manufactured parts are likely to contain internal defects due to the melt pool, powder material, and laser velocity conditions when printing. Two different types of defects were present in the CT scans of printed AlSi10Mg dogbones: spherical porosity and irregular porosity. Identification of these pores via a machine learning approach (i.e., support vector machines, convolutional neural networks, k-nearest neighbors’ classifiers) could be helpful with part qualification and inspections. The machine learning approach will aim to label the regions of porosity and label the type of porosity present. The results showed that a combination approach of Canny edge detection and a classification-based machine learning model (k-nearest neighbors or support vector machine) outperformed the convolutional neural network in segmenting and labeling different types of porosity.

Frequent changes in penetration levels of distributed energy resources (DERs) and grid control objectives have caused the maintenance of accurate and reliable grid models for behind-the-meter (BTM) photovoltaic (PV) system impact studies to become an increasingly challenging task. At the same time, high adoption rates of advanced metering infrastructure (AMI) devices have improved load modeling techniques and have enabled the application of machine learning algorithms to a wide variety of model calibration tasks. Therefore, we propose that these algorithms can be applied to improve the quality of the input data and grid models used for PV impact studies. In this paper, these potential improvements were assessed for their ability to improve the accuracy of locational BTM PV hosting capacity analysis (HCA). Specifically, the voltage- and thermal-constrained hosting capacities of every customer location on a distribution feeder (1,379 in total) were calculated every 15 minutes for an entire year before and after each calibration algorithm or load modeling technique was applied. Overall, the HCA results were found to be highly sensitive to the various modeling deficiencies under investigation, illustrating the opportunity for more data-centric/model-free approaches to PV impact studies.

Software sustainability is critical for Computational Science and Engineering (CSE) software. Measuring sustainability is challenging because sustainability consists of many attributes. One factor that impacts software sustainability is the complexity of the source code. This paper introduces an approach for utilizing complexity data, with a focus on hotspots of and changes in complexity, to assist developers in performing code reviews and inform project teams about longer-term changes in sustainability and maintainability from the perspective of cyclomatic complexity. We present an analysis of data associated with four real-world pull requests to demonstrate how the metrics may help guide and inform the code review process and how the data can be used to measure changes in complexity over time.

Centered on modern C++ and the SYCL standard for heterogeneous programming, Data Parallel C++ (dpc++) and Intel's oneAPI software ecosystem aim to lower the barrier to entry for the use of accelerators like FPGAs in diverse applications. In this work, we consider the usage of FPGAs for scientific computing, in particular with a multigrid solver, MueLu. We report on early experiences implementing kernels of the solver in DPC++ for execution on Stratix 10 FPGAs, and we evaluate several algorithmic design and implementation choices. These choices not only impact performance, but also shed light on the capabilities and limitations of DPC++ and oneAPI.

Dynamical systems subject to intermittent contact are often modeled with piecewise-smooth contact forces. However, the discontinuous nature of the contact can cause inaccuracies in numerical results or failure in numerical solvers. Representing the piecewise contact force with a continuous and smooth function can mitigate these problems, but not all continuous representations may be appropriate for this use. In this work, five representations used by previous researchers (polynomial, rational polynomial, hyperbolic tangent, arctangent, and logarithm-arctangent functions) are studied to determine which ones most accurately capture nonlinear behaviors including super- and subharmonic resonances, multiple solutions, and chaos. The test case is a single-DOF forced Duffing oscillator with freeplay nonlinearity, solved using direct time integration. This work intends to expand on past studies by determining the limits of applicability for each representation and what numerical problems may occur.

Integrating recent advancements in resilient algorithms and techniques into existing codes is a singular challenge in fault tolerance - in part due to the underlying complexity of implementing resilience in the first place, but also due to the difficulty introduced when integrating the functionality of a standalone new strategy with the preexisting resilience layers of an application. We propose that the answer is not to build integrated solutions for users, but runtimes designed to integrate into a larger comprehensive resilience system and thereby enable the necessary jump to multi-layered recovery. Our work designs, implements, and verifies one such comprehensive system of runtimes. Utilizing Fenix, a process resilience tool with integration into preexisting resilience systems as a design priority, we update Kokkos Resilience and the use pattern of VeloC to support application-level integration of resilience runtimes. Our work shows that designing integrable systems rather than integrated systems allows for user-designed optimization and upgrading of resilience techniques while maintaining the simplicity and performance of all-in-one resilience solutions. More application-specific choice in resilience strategies allows for better long-term flexibility, performance, and - importantly - simplicity.

Unpredictable disturbances with dynamic trajectories such as extreme weather events and cyber attacks require adaptive, cyber-physical special protection schemes to mitigate cascading impact in the electric grid. A harmonized automatic relay mitigation of nefarious intentional events (HARMONIE) special protection scheme (SPS) is being developed to address that need. However, for evaluating the HARMONIE-SPS performance in classifying system disturbances and mitigating consequences, a cyber-physical testbed is required to further development and validate the methodology. In this paper, we present a design for a co-simulation testbed leveraging the SCEPTRE™ platform and the real-time digital simulator (RTDS). The integration of these two platforms is detailed, as well as the unique, specific needs for testing HARMONIE-SPS within the environment. Results are presented from tests involving a WSCC 9-bus system with different load shedding scenarios with varying cyber-physical impact.

To keep pace with the demand for innovation through scientific computing, modern scientific software development is increasingly reliant upon a rich and diverse ecosystem of software libraries and toolchains. Research software engineers (RSEs) responsible for that infrastructure perform highly integrative work, acting as a bridge between the hardware, the needs of researchers, and the software layers situated between them; relatively little, however, has been written about the role played by RSEs in that work and what support they need to thrive. To that end, we present a two-part report on the development of half-precision floating point support in the Kokkos Ecosystem. Half-precision computation is a promising strategy for increasing performance in numerical computing and is particularly attractive for emerging application areas (e.g., machine learning), but developing practicable, portable, and user-friendly abstractions is a nontrivial task. In the first half of the paper, we conduct an engineering study on the technical implementation of the Kokkos half-precision scalar feature and showcase experimental results; in the second half, we offer an experience report on the challenges and lessons learned during feature development by the first author. We hope our study provides a holistic view on scientific library development and surfaces opportunities for future studies into effective strategies for RSEs engaged in such work.

Abstract not provided.

This paper reports on Catalyst usability and initial adoption by SPARC analysts. The use case approach highlights the analysts' perspective. Impediments to adoption can be due to deficiencies in software capabilities, or analysts may identify mundane inconveniences and barriers that prevent them from fully leveraging Catalyst. With that said, for many analyst tasks Catalyst provides enough relative advantage that they have begun applying it in their production work, and they recognize the potential for it to solve problems they currently struggle with. The findings in this report include specific issues and minor bugs in ParaView Python scripting, which are viewed as having straightforward solutions, as well as a broader adoption analysis.

Abstract not provided.

The precise estimation of performance loss rate (PLR) of photovoltaic (PV) systems is vital for reducing investment risks and increasing the bankability of the technology. Until recently, the PLR of fielded PV systems was mainly estimated through the extraction of a linear trend from a time series of performance indicators. However, operating PV systems exhibit failures and performance losses that cause variability in the performance and may bias the PLR results obtained from linear trend techniques. Change-point (CP) methods were thus introduced to identify nonlinear trend changes and behaviour. The aim of this work is to perform a comparative analysis among different CP techniques for estimating the annual PLR of eleven grid-connected PV systems installed in Cyprus. Outdoor field measurements over an 8-year period (June 2006-June 2014) were used for the analysis. The obtained results when applying different CP algorithms to the performance ratio time series (aggregated into monthly blocks) demonstrated that the extracted trend may not always be linear but sometimes can exhibit nonlinearities. The application of different CP methods resulted to PLR values that differ by up to 0.85% per year (for the same number of CPs/segments).

Simple but mission-critical internet-based applications that require extremely high reliability, availability, and verifiability (e.g., auditability) could benefit from running on robust public programmable blockchain platforms such as Ethereum. Unfortunately, program code running on such blockchains is normally publicly viewable, rendering these platforms unsuitable for applications requiring strict privacy of application code, data, and results. In this work, we investigate using MPC techniques to protect the privacy of a blockchain computation. While our main goal is to hide both the data and the computed function itself, we also consider the standard MPC setting where the function is public. We describe GABLE (Garbled Autonomous Bots Leveraging Ethereum), a blockchain MPC architecture and system. The GABLE architecture specifies the roles and capabilities of the players. GABLE includes two approaches for implementing MPC over blockchain: Garbled Circuits (GC), evaluating universal circuits, and Garbled Finite State Automata (GFSA). We formally model and prove the security of GABLE implemented over garbling schemes, a popular abstraction of GC and GFSA from (Bellare et al., CCS 2012). We analyze in detail the performance (including Ethereum gas costs) of both approaches and discuss the trade-offs. We implement a simple prototype of GABLE and report on the implementation issues and experience.

Morphing wings have great potential to dramatically improve the efficiency of future generations of aircraft and to reduce noise and emissions. Among many camber morphing wing concepts, shape changing fingerlike mechanisms consist of components, such as torsion bars, bushings, bearings, and joints, all of which exhibit damping and stiffness nonlinearities that are dependent on excitation amplitude. These nonlinearities make the dynamic response difficult to model accurately with traditional simulation approaches. As a result, at high excitation levels, linear finite element models may be inaccurate, and a nonlinear modeling approach is required to capture the necessary physics. This work seeks to better understand the influence of nonlinearity on the effective damping and natural frequency of the morphing wing through the use of quasi-static modal analysis and model reduction techniques that employ multipoint constraints (i.e., spider elements). With over 500,000 elements and 39 frictional contact surfaces, this represents one of the most complicated models to which these methods have been applied to date. The results to date are summarized and lessons learned are highlighted.

In accident scenarios involving release of tritium during handling and storage, the level of risk to human health is dominated by the extent to which radioactive tritium is oxidized to the water form (T2O or THO). At some facilities, tritium inventories consist of very small quantities stored at sub-atmospheric pressure, which means that tritium release accident scenarios will likely produce concentrations in air that are well below the lower flammability limit. It is known that isotope effects on reaction rates should result in slower oxidation rates for heavier isotopes of hydrogen, but this effect has not previously been quantified for oxidation at concentrations well below the lower flammability limit for hydrogen. This work describes hydrogen isotope oxidation measurements in an atmospheric tube furnace reactor. These measurements consist of five concentration levels between 0.01% and 1% protium or deuterium and two residence times. Oxidation is observed to occur between about 550°C and 800°C, with higher levels of conversion achieved at lower temperatures for protium with respect to deuterium at the same volumetric inlet concentration and residence time. Computational fluid dynamics simulations of the experiments were used to customize reaction orders and Arrhenius parameters in a 1-step oxidation mechanism. The trends in the rates for protium and deuterium are extrapolated based on guidance from literature to produce kinetic rate parameters appropriate for tritium oxidation at low concentrations.

The installation of digital sensors, such as advanced meter infrastructure (AMI) meters, has provided the means to implement a wide variety of techniques to increase visibility into the distribution system, including the ability to calibrate the utility models using data-driven algorithms. One challenge in maintaining accurate and up-to-date distribution system models is identifying changes and event occurrences that happen during the year, such as customers who have changed phases due to maintenance or other events. This work proposes a method for the detection of phase change events that utilizes techniques from an existing phase identification algorithm. This work utilizes an ensemble step to obtain predicted phases for windows of data, therefore allowing the predicted phase of customers to be observed over time. The proposed algorithm was tested on four utility datasets as well as a synthetic dataset. The synthetic tests showed the algorithm was capable of accurately detecting true phase change events while limiting the number of false-positive events flagged. In addition, the algorithm was able to identify possible phase change events on two real datasets.

We have extended the computational singular perturbation (CSP) method to differential algebraic equation (DAE) systems and demonstrated its application in a heterogeneous-catalysis problem. The extended method obtains the CSP basis vectors for DAEs from a reduced Jacobian matrix that takes the algebraic constraints into account. We use a canonical problem in heterogeneous catalysis, the transient continuous stirred tank reactor (T-CSTR), for illustration. The T-CSTR problem is modelled fundamentally as an ordinary differential equation (ODE) system, but it can be transformed to a DAE system if one approximates typically fast surface processes using algebraic constraints for the surface species. We demonstrate the application of CSP analysis for both ODE and DAE constructions of a T-CSTR problem, illustrating the dynamical response of the system in each case. We also highlight the utility of the analysis in commenting on the quality of any particular DAE approximation built using the quasi-steady state approximation (QSSA), relative to the ODE reference case.

Abstract not provided.

As transistors have been scaled over the past decade, modern systems have become increasingly susceptible to faults. Increased transistor densities and lower capacitances make a particle strike more likely to cause an upset. At the same time, complex computer systems are increasingly integrated into safety-critical systems such as autonomous vehicles. These two trends make the study of system reliability and fault tolerance essential for modern systems. To analyze and improve system reliability early in the design process, new tools are needed for RTL fault analysis.This paper proposes Eris, a novel framework to identify vulnerable components in hardware designs through fault-injection and fault propagation tracking. Eris builds on ESSENT - a fast C/C++ RTL simulation framework - to provide fault injection, fault tracking, and control-flow deviation detection capabilities for RTL designs. To demonstrate Eris' capabilities, we analyze the reliability of the open source Rocket Chip SoC by randomly injecting faults during thousands of runs on four microbenchmarks. As part of this analysis we measure the sensitivity of different hardware structures to faults based on the likelihood of a random fault causing silent data corruption, unrecoverable data errors, program crashes, and program hangs. We detect control flow deviations and determine whether or not they are benign. Additionally, using Eris' novel fault-tracking capabilities we are able to find 78% more vulnerable components in the same number of simulations compared to RTL-based fault injection techniques without these capabilities. We will release Eris as an open-source tool to aid future research into processor reliability and hardening.

Scalable coherent control hardware for quantum information platforms is rapidly growing in priority as their number of available qubits continues to increase. As these systems scale, more calibration steps are needed, leading to challenges with system instability as calibrated parameters drift. Moreover, the sheer amount of data required to run circuits with large depth tends to balloon, especially when implementing state-of-the-art dynamical-decoupling gates which require advanced modulation techniques. We present a control system that addresses these challenges for trapped-ion systems, through a combination of novel features that eliminate the need for manual bookkeeping, reduction in data transfer bandwidth requirements via gate compression schemes, and other automated error handling techniques. Moreover, we describe an embedded pulse compiler that applies staged optimization, including compressed intermediate representations of parsed output products, performs in-situ mutation of compressed gate data to support high-level algorithmic feedback to account for drift, and can be run entirely on chip.

The penetration of renewable energy resources (RER) and energy storage systems (ESS) into the power grid has been accelerated in recent times due to the aggressive emission and RER penetration targets. The Integrated resource planning (IRP) framework can help in ensuring long-term resource adequacy while satisfying RER integration and emission reduction targets in a cost-effective and reliable manner. In this paper, we present pIRP (probabilistic Integrated Resource Planning), an open-source Python-based software tool designed for optimal portfolio planning for an RER and ESS rich future grid and for addressing the capacity expansion problem. The tool, which is planned to be released publicly, with its ESS and RER modeling capabilities along with enhanced uncertainty handling make it one of the more advanced non-commercial IRP tools available currently. Additionally, the tool is equipped with an intuitive graphical user interface and expansive plotting capabilities. Impacts of uncertainties in the system are captured using Monte Carlo simulations and lets the users analyze hundreds of scenarios with detailed scenario reports. A linear programming based architecture is adopted which ensures sufficiently fast solution time while considering hundreds of scenarios and characterizing profile risks with varying levels of RER and ESS penetration levels. Results for a test case using data from parts of the Eastern Interconnection are provided in this paper to demonstrate the capabilities offered by the tool.

Abstract not provided.

Quantum computers can now run interesting programs, but each processor’s capability—the set of programs that it can run successfully—is limited by hardware errors. These errors can be complicated, making it difficult to accurately predict a processor’s capability. Benchmarks can be used to measure capability directly, but current benchmarks have limited flexibility and scale poorly to many-qubit processors. We show how to construct scalable, efficiently verifiable benchmarks based on any program by using a technique that we call circuit mirroring. With it, we construct two flexible, scalable volumetric benchmarks based on randomized and periodically ordered programs. We use these benchmarks to map out the capabilities of twelve publicly available processors, and to measure the impact of program structure on each one. We find that standard error metrics are poor predictors of whether a program will run successfully on today’s hardware, and that current processors vary widely in their sensitivity to program structure.

This work investigates both avalanche behavior and failure mechanism of 3 kV GaN-on-GaN vertical P-N diodes, that were fabricated and later tested under unclamped inductive switching (UIS) stress. The goal of this study is to use the particular avalanche characteristics and the failure mechanism to identify issues with the field termination and then provide feedback to improve the device design. DC breakdown is measured at the different temperatures to confirm the avalanche breakdown. Diode's avalanche robustness is measured on-wafer using a UIS test set-up which was integrated with a wafer chuck and CCD camera. Post failure analysis of the diode is done using SEM and optical microscopy to gain insight into the device failure physics.

Metal additive manufacturing allows for the fabrication of parts at the point of use as well as the manufacture of parts with complex geometries that would be difficult to manufacture via conventional methods (milling, casting, etc.). Additively manufactured parts are likely to contain internal defects due to the melt pool, powder material, and laser velocity conditions when printing. Two different types of defects were present in the CT scans of printed AlSi10Mg dogbones: spherical porosity and irregular porosity. Identification of these pores via a machine learning approach (i.e., support vector machines, convolutional neural networks, k-nearest neighbors’ classifiers) could be helpful with part qualification and inspections. The machine learning approach will aim to label the regions of porosity and label the type of porosity present. The results showed that a combination approach of Canny edge detection and a classification-based machine learning model (k-nearest neighbors or support vector machine) outperformed the convolutional neural network in segmenting and labeling different types of porosity.

Creation of streaming video stimuli that allow for strict experimental control while providing ease of scene manipulation is difficult to achieve but desired by researchers seeking to approach ecological validity in contexts that involve processing streaming visual information. To that end, we propose leveraging video game modding tools as a method of creating research quality stimuli. As a pilot effort, we used a video game sandbox tool (Garry’s Mod) to create three steaming video scenarios designed to mimic video feeds that physical security personnel might observe. All scenarios required participants to identify the presences of a threat appearing during the video feed. Each scenario differed in level of complexity, in that one scenario required only location monitoring, one required location and action monitoring, and one required location, action, and conjunction monitoring in that when an action was performed it was only considered a threat when performed by a certain character model. While there was no behavioral effect of scenario in terms of accuracy or response times, in all scenarios we found evidence of a P300 when comparing response to threatening stimuli to that of standard stimuli. Results therefore indicate that sufficient levels of experimental control may be achieved to allow for the precise timing required for ERP analysis. Thus, we demonstrate the feasibility of using existing modding tools to create video scenarios amenable to neuroimaging analysis.

The latest high temperature (HT) microcontrollers and memory technology have been investigated for the purpose of enhancing downhole instrumentation capabilities at temperatures above 210°C. As part of the effort, five microcontrollers (Honeywell HT83C51, RelChip RC10001, Texas Instruments SM470R1B1M-HT, SM320F2812-HT, SM320F28335-HT) and one memory chip (RelChip RC2110836) have been evaluated to its rated temperature for a period of one month to determine life expectancy and performance. Pulse rate of the integrated circuit and internal memory scan were performed during testing by remotely located axillary components. This paper will describe challenges encountered in the operation and HT testing of these components. Long-term HT tests results show the variation in power consumption and packaging degradation. The work described in this paper improves downhole instrumentation by enabling greater sensor counts and improving data accuracy and transfer rates at temperatures between 210°C and 300°C.