TRISO nuclear fuel particles that are less than 1 mm in diameter are designed with multiple barrier layers to retain fission products both during reactor operations and for long-term geological disposal. The primary barrier is a 35 μm thick silicon carbide (SiC-a highly impermeable semi-metal) layer for which data are available on the diffusion of short-lived fission products at high temperatures (> 1000 °C). However, for a geological repository, this layer may contact brine and hence corrode even at ambient temperatures. As an initial approach to assess the effectiveness of the SiC barrier for geological repositories, ranges of fission product diffusivities and corrosion rates for SiC are modeled concurrently with the simultaneous effect of radioactive decay. Using measured corrosion rates of SiC, if the diffusivity is more than about 10-20 m2/s, fission product releases may occur before the SiC barrier has corroded to the point of breach. For diffusivities less than about 10-21m2 /s there may not be significant diffusional releases prior to SiC barrier removal/breach by corrosion. This work shows the importance of estimating diffusivities in SiC at geological repository temperatures, and highlights the relevance of evaluating the porosity/permeability evolution of the SiC layer in a geologic environment.
Methods have been developed to combine signals of various frequencies in a manner to produce clearer images in the presence of noise. Ground Penetrating Radar (GPR) scans at various frequencies are no exception. Methods using an optimization problem solver, the Expectation-Maximization (EM) Algorithm, define weights used to perform the task of combining GPR scans. In this paper, we explore using the Gaussian Mixture Model (GMM) feature of the EM Algorithm on GPR scans taken at various heights above ground ("Stand Off' GPR). This method demonstrates the same measured improvement toward producing a cleaner image as GPR scans taken at ground level using the same EM Algorithm method.
Many earth materials and minerals are seismically anisotropic; however, due to the weakness of anisotropy and for simplicity, the earth is often approximated as an isotropic medium. Specific circumstances, such as in shales, tectonic fabrics, or oriented fractures, for example, require the use of anisotropic simulations in order to accurately model the earth. This report details the development of a new massively parallel 3-D full seismic waveform simulation algorithm within the principle coordinate system of an orthorhombic material, which is a specific form of anisotropy common in layered, fractured media. The theory and implementation of Pararhombi is described along with verification of the code against other solutions.
Neutron bang times for a series of MagLIF (Magnetic Liner Inertial Fusion) experiments with D2-filled targets have been measured at the Z facility. The emitted neutrons were detected as current-mode pulses in a multichannel, neutron time-of-flight (nTOF) diagnostic with conventional, scintillator-photomultiplier-tube (PMT) detectors. In these experiments, the detectors were fielded at known, fixed distances L (690-2510 cm) from the target, and on three, non-coplanar (but convergent) lines-of-sight (LOS). The primary goal of this diagnostic was to estimate a fiducial time (bang time) relative to an externally generated time-base for synchronizing all the diagnostics in an experiment. Recorded arrival times (A7) of the pulses were characterized experimentally by three numerical methods: a first-moment estimate (centroid) and two nodal measures — Savitzky-Golay (SG) smoothing and a single point peak estimate of the raw data. These times were corrected for internal detector time delays (transit and impulse-response function) — an adjustment that linked the recorded ATs to the corresponding arrival of uncollided neutrons at each detector. The bang time was then estimated by linearly regressing the arrival times against the associated distances to the source; tbang (on the system timescale) was taken as the temporal intercept of the regression equation at distance L = 0. This article reports the analysis for a representative shot #2584 for which (a) the recorded ATs — even without detector corrections — agreed by method in each channel to within 1-2 ns; (b) internal corrections were each ~3 — 5 ns; and (c) a 95% uncertainty (confidence) interval for tbang in this shot was estimated at ±3 ns with 4 degrees of freedom. A secondary goal for this diagnostic was to check that the bang time measurements corresponded to neutrons emitted by the D(d,n)3He reaction in a thermalized DD plasma. According to the theoretical studies by Brysk, such neutrons should be emitted with an isotropic Gaussian distribution of mean kinetic energy $ \overline{E}$ of 2.449 MeV; this energy translates to a mean neutron speed $ \overline{u}$ of 2.160 cm/ns [D. H. Munro, Nuclear Fusion, 56(3) 036001 (2016)]. In the MagLIF series of shots there was no evidence of spatial asymmetry in the time-distance regressions, and it was possible to extract the mean neutron speed from the slope of these fits. In shot 2584 $ \overline{u}$ was estimated at 2.152 cm/ns ± 0.010 cm/ns [95 % confidence, 4 dof] and the mean kinetic energy $ \overline{E}$ (with relativistic corrections) was 2.431 MeV ± 0.022 MeV [95 % confidence, 4 dof] — results supporting the assumption that D-D neutrons were, in fact, measured.
Calcite (CaCO3) is one of the most abundant minerals in the Earth’s crust, and it is susceptible to subcritical chemically-driven fracturing. Understanding chemical processes at individual fracture tips, and how they control the development of fractures and fracture networks in the subsurface, is critical for carbon and nuclear waste storage, resource extraction, and predicting earthquakes. Chemical processes controlling subcritical fracture in calcite are poorly understood. We demonstrate a novel approach to quantify the coupled chemical-mechanical effects on subcritical fracture. The calcite surface was indented using a Vickers-geometry indenter tip, which resulted in repeatable micron-scale fractures propagating from the indent. Individual indented samples were submerged in an array of aqueous fluids and an optical microscope was used to track the fracture growth in situ. The fracture propagation rate varied from 1.6 × 10−8 m s−1 to 2.4 × 10−10 m s−1. The rate depended on the type of aqueous ligand present, and did not correlate with the measured dissolution rate of calcite or trends in zeta-potential. We postulate that chemical complexation at the fracture tip in calcite controls the growth of subcritical fracture. Previous studies indirectly pointed to the zeta-potential being the most critical factor, while our work indicates that variation in the zeta-potential has a secondary effect.
This study developed and tested biologically inspired computational methods to detect anomalous signals in data streams that could indicate a pending outbreak or bio-weapon attack. Current large-scale biosurveillance systems are plagued by two principal deficiencies: (1) timely detection of disease-indicating signals in noisy data and (2) anomaly detection across multiple channels. Anomaly detectors and data fusion components modeled after human immune system processes were tested against a variety of natural and synthetic surveillance datasets. A pilot scale immune-system-based biosurveillance system performed at least as well as traditional statistical anomaly detection data fusion approaches. Machine learning approaches leveraging Deep Learning recurrent neural networks were developed and applied to challenging unstructured and multimodal health surveillance data. Within the limits imposed of data availability, both immune systems and deep learning methods were found to improve anomaly detection and data fusion performance for particularly challenging data subsets.
We raise for debate and discussion what in our opinion is a growing mis-control and mis-protection of U.S. energy research. We outline the origin of this mis-control and mis-protection, and propose two guiding principles to mitigate them and instead nurture research: (1) focus on people, not projects; and (2) culturally insulate research from development, but not science from technology. Energy research is critical to continuing advances in human productivity and welfare. In this Commentary, we raise for debate and discussion what in our view is a growing mis-control and mis-protection of U.S. energy research. This flawed approach originates in natural human tendencies exacerbated by an historical misunderstanding of research and development, science and technology, and the relationships between them. We outline the origin of the mis-control and mis-protection, and propose two guiding principles to mitigate them and instead nurture research: (i) focus on people, not projects; and (ii) culturally insulate research from development, but not science from technology. Our hope is to introduce these principles into the discourse now, so they can help guide policy changes in U.S. energy research and development that are currently being driven by powerful geopolitical winds. Summary: Two foundational guiding principles are proposed to mitigate a growing mis-control and mis-protection of U.S. energy research, and instead to nurture it.
Hinks, J.A.; Hibberd, F.; Hattar, Khalid M.; Ilinov, A.; Bufford, Daniel C.; Djurabekova, F.; Greaves, G.; Kuronen, A.; Donnelly, S.E.; Nordlund, K.
Nanostructures may be exposed to irradiation during their manufacture, their engineering and whilst in-service. The consequences of such bombardment can be vastly different from those seen in the bulk. In this paper, we combine transmission electron microscopy with in situ ion irradiation with complementary computer modelling techniques to explore the physics governing the effects of 1.7 MeV Au ions on gold nanorods. Phenomena surrounding the sputtering and associated morphological changes caused by the ion irradiation have been explored. In both the experiments and the simulations, large variations in the sputter yields from individual nanorods were observed. These sputter yields have been shown to correlate with the strength of channelling directions close to the direction in which the ion beam was incident. Craters decorated by ejecta blankets were found to form due to cluster emission thus explaining the high sputter yields.
By combining optical imaging, Raman spectroscopy, kelvin probe force microscopy (KFPM), and photoemission electron microscopy (PEEM), we show that graphene's layer orientation, as well as layer thickness, measurably changes the surface potential (Φ). Detailed mapping of variable-thickness, rotationally-faulted graphene films allows us to correlate Φ with specific morphological features. Using KPFM and PEEM we measure ΔΦ up to 39 mV for layers with different twist angles, while ΔΦ ranges from 36-129 mV for different layer thicknesses. The surface potential between different twist angles or layer thicknesses is measured at the KPFM instrument resolution of ≤ 200 nm. The PEEM measured work function of 4.4 eV for graphene is consistent with doping levels on the order of 1012cm-2. We find that Φ scales linearly with Raman G-peak wavenumber shift (slope = 22.2 mV/cm-1) for all layers and twist angles, which is consistent with doping-dependent changes to graphene's Fermi energy in the 'high' doping limit. Our results here emphasize that layer orientation is equally important as layer thickness when designing multilayer two-dimensional systems where surface potential is considered.
This paper describes the theoretical and experimental investigation of interdigitated transducers capable of producing focused acoustical beams in thin film piezoelectric materials. A mathematical formalism describing focused acoustical beams, lamb beams, is presented and related to their optical counterparts in two- and three-dimensions. A novel Fourier domain transducer design methodology is developed and utilized to produce near diffraction limited focused beams within a thin film AlN membrane. The properties of the acoustic beam formed by the transducer were studied by means of Doppler vibrometry implemented with a scanning confocal balanced homodyne interferometer. The Fourier domain modal analysis confirmed that 83% of the acoustical power was delivered to the targeted focused beam which was constituted from the lowest order symmetric mode, while 1% was delivered unintentionally to the beam formed from the anti-symmetric mode, and the remaining power was isotropically scattered. The transmission properties of the acoustic beams as they interact with devices with wavelength scale features were also studied, demonstrating minimal insertion loss for devices in which a subwavelength and pinhole apertures were included. [2018-0059]
Backprojection techniques are a class of methods for detecting and locating events that have been successfully implemented at local scales for dense networks. This article develops the framework for applying a backprojection method to detect and locate a range of event sizes across a heteorogeneous regional network. This article extends previous work on the development of a backprojection method for local and regional seismic event detection, the Waveform Correlation Event Detection System (WCEDS). The improvements outlined here make the technique much more flexible for regional earthquake or explosion monitoring. We first explore how the backprojection operator can be formulated using either a travel-time model or a stack of full waveforms, showing that the former approach is much more flexible and can lead to the detection of smaller events, and to significant improvements in the resolution of event parameters. Second, we discuss the factors that influence the grid of event hypotheses used for backprojection, and develop an algorithm for generating suitable grids for networks with variable density. Third, we explore the effect of including different phases in the backprojection operator, showing that the best results for the study region can be obtained using only the Pg phase, and by including terms for penalizing early arrivals when evaluating the fit for a given event hypothesis. Fourth, we incorporate two parallel backprojection computations with different distance thresholds to enable the robust detection of both network-wide and small (sub-network-only) events. The set of improvements are outlined by applying WCEDS to four example events on the University of Utah Seismograph Stations (UUSS) network.
High-intensity lasers interacting with solid foils produce copious numbers of relativistic electrons, which in turn create strong sheath electric fields around the target. The proton beams accelerated in such fields have remarkable properties, enabling ultrafast radiography of plasma phenomena or isochoric heating of dense materials. In view of longer-term multidisciplinary purposes (e.g., spallation neutron sources or cancer therapy), the current challenge is to achieve proton energies well in excess of 100 MeV, which is commonly thought to be possible by raising the on-target laser intensity. Here we present experimental and numerical results demonstrating that magnetostatic fields self-generated on the target surface may pose a fundamental limit to sheath-driven ion acceleration for high enough laser intensities. Those fields can be strong enough (~105 T at laser intensities ~1021 W cm-2) to magnetize the sheath electrons and deflect protons off the accelerating region, hence degrading the maximum energy the latter can acquire.
Following the ISRM Suggested Method on Failure Criteria, ‘A failure criterion for rocks based on true triaxial testing’ by Chang and Haimson (2012), we attempted to obtain experiment-based Nadai (1950) and Mogi (1971) failure criteria for the aforementioned four sandstones: TCDP (Oku et al. 2007), Coconino, Bentheim (Ma and Haimson 2016; Ma et al. 2017a), and Castlegate (Ingraham et al. 2013). Here, the current work extends beyond the scope of Chang and Haimson (2012), to compare σ1 at failure (i.e., σ1,peak) from test data with predictions based on the experimentally generated Nadai and Mogi criteria. The applicability of Nadai and Mogi criteria to porous sandstones is then evaluated and discussed, considering failure mode evolution in these rocks.
A frequency mixer is a nonlinear device that combines electromagnetic waves to create waves at new frequencies. Mixers are ubiquitous components in modern radio-frequency technology and microwave signal processing. The development of versatile frequency mixers for optical frequencies remains challenging: such devices generally rely on weak nonlinear optical processes and, thus, must satisfy phase-matching conditions. Here we utilize a GaAs-based dielectric metasurface to demonstrate an optical frequency mixer that concurrently generates eleven new frequencies spanning the ultraviolet to near-infrared. The even and odd order nonlinearities of GaAs enable our observation of second-harmonic, third-harmonic, and fourth-harmonic generation, sum-frequency generation, two-photon absorption-induced photoluminescence, four-wave mixing and six-wave mixing. The simultaneous occurrence of these seven nonlinear processes is assisted by the combined effects of strong intrinsic material nonlinearities, enhanced electromagnetic fields, and relaxed phase-matching requirements. Such ultracompact optical mixers may enable a plethora of applications in biology, chemistry, sensing, communications, and quantum optics.
Compressible jet-in-crossflow interactions are difficult to simulate accurately using Reynolds-averaged Navier-Stokes (RANS) models. This could be due to simplifications inherent in RANS or the use of inappropriate RANS constants estimated by fitting to experiments of simple or canonical flows. Our previous work on Bayesian calibration of a k - ϵ model to experimental data had led to a weak hypothesis that inaccurate simulations could be due to inappropriate constants more than model-form inadequacies of RANS. In this work, Bayesian calibration of k - ϵ constants to a set of experiments that span a range of Mach numbers and jet strengths has been performed. The variation of the calibrated constants has been checked to assess the degree to which parametric estimates compensate for RANS's model-form errors. An analytical model of jet-in-crossflow interactions has also been developed, and estimates of k - ϵ constants that are free of any conflation of parametric and RANS's model-form uncertainties have been obtained. It has been found that the analytical k - ϵ constants provide mean-flow predictions that are similar to those provided by the calibrated constants. Further, both of them provide predictions that are far closer to experimental measurements than those computed using "nominal" values of these constants simply obtained from the literature. It can be concluded that the lack of predictive skill of RANS jet-in-crossflow simulations is mostly due to parametric inadequacies, and our analytical estimates may provide a simple way of obtaining predictive compressible jet-in-crossflow simulations.
Islam, Zahabul; Wang, Baoming; Hattar, Khalid M.; Gao, Huajian; Haque, Aman
Strength and ductility are mutually exclusive in metallic materials. To break this relationship, we start with nanocrystalline Zirconium with very high strength and low ductility. We then ion irradiate the specimens to introduce vacancies, which promote diffusional plasticity without reducing strength. Mechanical tests inside the Transmission Electron Microscope reveal about 300% increase in plastic strain after self ion-irradiation. Molecular dynamics simulation showed that 4.3% increase in vacancies near the grain boundaries can result in about 60% increase in plastic strain. Both experimental and computational results support our hypothesis that vacancies may enhance plasticity through higher atomic diffusivity at the grain boundaries.
We have used several configurations of the Sandia Instrumented Thermal Ignition (SITI) experiment to develop a pressure-dependent, four-step ignition model for a plastic bonded explosive (PBX 9407) consisting of 94 wt.% RDX (hexahydro-1,3,5-trinitro-1,3,5-triazine), and a 6 wt.% VCTFE binder (vinyl chloride/chlorotrifluoroethylene copolymer). The four steps include desorption of water, decomposition of RDX to form equilibrium products, pressure-dependent decomposition of RDX forming equilibrium products, and decomposition of the binder to form hydrogen chloride and a nonvolatile residue (NVR). We address drying, binder decomposition, and decomposition of the RDX component from the pristine state through the melt and into ignition. We used Latin Hypercube Sampling (LHS) of the parameters to determine the sensitivity of the model to variation in the parameters. We also successfully validated the model using one-dimensional time-to-explosion (ODTX and P-ODTX) data from a different laboratory. Our SITI test matrix included 1) different densities ranging from 0.7 to 1.63 g/cm3, 2) free gas volumes ranging from 1.2 to 38 cm3, and 3) boundary temperatures ranging from 170 to 190 °C. We measured internal temperatures using embedded thermocouples at various radial locations as well as pressure using tubing that was connected from the free gas volume (ullage) to a pressure gauge. We also measured gas flow from our vented experiments. A borescope was included to obtain in situ video during some SITI experiments. We observed significant changes in the explosive volume prior to ignition. Our model, in conjunction with data observations, imply that internal accumulation of decomposition gases in high density PBX 9407 (90% of the theoretical maximum density) can contribute to significant strain whether or not the experiment is vented or sealed.
Miller, Nicholas C.; Grupen, Matt; Beckwith, Kristian B.; Smithe, David; Albrecht, John D.
A detailed description and analysis of the Fermi kinetics transport (FKT) equations for simulating charge transport in semiconductor devices is presented. The fully coupled nonlinear discrete FKT equations are elaborated, as well as solution methods and work-flow for the simulation of RF electronic devices under large-signal conditions. The importance of full-wave electromagnetics is discussed in the context of high-speed device simulation, and the meshing requirements to integrate the full-wave solver with the transport equations are given in detail. The method includes full semiconductor band structure effects to capture the scattering details for the Boltzmann transport equation. The method is applied to high-speed gallium nitride devices. Finally, numerical convergence and stability examples provide insight into the mesh convergence behavior of the deterministic solver.
Brener, Igal B.; Nami, Mohsen; Stricklin, Isaac E.; Davico, Kenneth M.; Mishkat-Ul-Masabih, Saadat; Rishinaramangalam, Ashwin K.; Brueck, S.R.J.; Feezell, Daniel F.
In this work, we demonstrate high-performance electrically injected GaN/InGaN core-shell nanowire-based LEDs grown using selective-area epitaxy and characterize their electro-optical properties. To assess the quality of the quantum wells, we measure the internal quantum efficiency (IQE) using conventional low temperature/room temperature integrated photoluminescence. The quantum wells show a peak IQE of 62%, which is among the highest reported values for nanostructure-based LEDs. Time-resolved photoluminescence (TRPL) is also used to study the carrier dynamics and response times of the LEDs. TRPL measurements yield carrier lifetimes in the range of 1-2 ns at high excitation powers. To examine the electrical performance of the LEDs, current density-voltage (J-V) and light-current density-voltage (L-J-V) characteristics are measured. We also estimate the peak external quantum efficiency (EQE) to be 8.3% from a single side of the chip with no packaging. The LEDs have a turn-on voltage of 2.9 V and low series resistance. Based on FDTD simulations, the LEDs exhibit a relatively directional far-field emission pattern in the range of pm ± 15°. This work demonstrates that it is feasible for electrically injected nanowire-based LEDs to achieve the performance levels needed for a variety of optical device applications.
When a material that contains precipitates is deformed, the precipitates and the matrix may strain plastically by different amounts causing stresses to build up at the precipitate-matrix interfaces. If premature failure is to be avoided, it is therefore essential to reduce the difference in the plastic strain between the two phases. Here, we conduct nanoscale digital image correlation to measure a new variable that quantifies this plastic strain difference and show how its value can be used to estimate the associated interfacial stresses, which are found to be approximately three times greater in an Fe-Ni2AlTi steel than in the more ductile Ni-based superalloy CMSX-4®. It is then demonstrated that decreasing these stresses significantly improves the ability of the Fe-Ni2AlTi microstructure to deform under tensile loads without loss in strength.
In this work, we provide a method for enhancing stochastic Galerkin moment calculations to the linear elliptic equation with random diffusivity using an ensemble of Monte Carlo solutions. This hybrid approach combines the accuracy of low-order stochastic Galerkin and the computational efficiency of Monte Carlo methods to provide statistical moment estimates which are significantly more accurate than performing each method individually. The hybrid approach involves computing a low-order stochastic Galerkin solution, after which Monte Carlo techniques are used to estimate the residual. We show that the combined stochastic Galerkin solution and residual is superior in both time and accuracy for a one-dimensional test problem and a more computational intensive two-dimensional linear elliptic problem for both the mean and variance quantities.
High resolution simulation of viscous fingering can offer an accurate and detailed prediction for subsurface engineering processes involving fingering phenomena. The fully implicit discontinuous Galerkin (DG) method has been shown to be an accurate and stable method to model viscous fingering with high Peclet number and mobility ratio. In this paper, we present two techniques to speedup large scale simulations of this kind. The first technique relies on a simple p-adaptive scheme in which high order basis functions are employed only in elements near the finger fronts where the concentration has a sharp change. As a result, the number of degrees of freedom is significantly reduced and the simulation yields almost identical results to the more expensive simulation with uniform high order elements throughout the mesh. The second technique for speedup involves improving the solver efficiency. We present an algebraic multigrid (AMG) preconditioner which allows the DG matrix to leverage the robust AMG preconditioner designed for the continuous Galerkin (CG) finite element method. The resulting preconditioner works effectively for fixed order DG as well as p-adaptive DG problems. With the improvements provided by the p-adaptivity and AMG preconditioning, we can perform high resolution three-dimensional viscous fingering simulations required for miscible displacement with high Peclet number and mobility ratio in greater detail than before for well injection problems.
Deformation mechanisms in bcc metals, especially in dynamic regimes, show unusual complexity, which complicates their use in high-reliability applications. Here, we employ novel, high-velocity cylinder impact experiments to explore plastic anisotropy in single crystal specimens under high-rate loading. The bcc tantalum single crystals exhibit unusually high deformation localization and strong plastic anisotropy when compared to polycrystalline samples. Several impact orientations - [100], [110], [111] and [149] -Are characterized over a range of impact velocities to examine orientation-dependent mechanical behavior versus strain rate. Moreover, the anisotropy and localized plastic strain seen in the recovered cylinders exhibit strong axial symmetries which differed according to lattice orientation. Two-, three-, and four-fold symmetries are observed. We propose a simple crystallographic argument, based on the Schmid law, to understand the observed symmetries. These tests are the first to explore the role of single-crystal orientation in Taylor impact tests and they clearly demonstrate the importance of crystallography in high strain rate and temperature deformation regimes. These results provide critical data to allow dramatically improved high-rate crystal plasticity models and will spur renewed interest in the role of crystallography to deformation in dynamics regimes.
This article describes a new method of seismic signal detection that improves upon the conventional waveform correlation method. Recent studies suggested that a significant limiting factor in the application of waveform correlation to regional and global scale monitoring is the false alarm rate. The false alarms do not originate from detections on noise but rather from seismic arrivals with unrelated source locations. This article presents results from an approach to waveform correlation that exploits techniques from signal processing and machine learning to improve the accuracy of detecting seismic arrivals. We modify the detection model for waveform correlation such that transient signals from noncollocated seismicity are considered when designing the detectors. The new approach uses waveform templates from known catalog events to train a supervised machine learning algorithm that derives a new set of detectors to represent the unique characteristics of the template waveforms; these new detectors maximize the likelihood of detecting only the desired events, thereby minimizing false alarms. We train a waveform correlation template library for a single three-component seismic monitoring station. We then review results from applying the new detectors, known as alternate null hypothesis correlation (ANCorr) templates, to a test set of seismic waveforms. We compare ANCorr results with those from application of the conventional waveform correlation matched filter technique.
In order for Concentrating Solar Power plants (CSP) to achieve the desired cost breakpoint, significant improvement in performance is required resulting in the need to increase temperatures of fluid systems. A US DOE Small Business Voucher project was established at Sandia to explore the performance characteristics of Ceramic Tubular Products (CTP) silicon carbide TRIPLEX tubes in key categories relating to its performance as a solar receiver in next generation CSP plants. Along these lines, the following research tasks were completed : (1) Solar Spectrum Testing, (2) Corrosion Testing in Molten Chloride Salt, (3) Mechanical Shock Testing, and (4) Thermal Shock Testing. Through the completion of these four tasks, it has been found that the performance of CTP's material across all of these categories is promising, and merits further investigation beyond this initial investigation. Through 50 solar aging cycles, the CTP material exhibited excellent stability to high temperatures in air, exhibited at or above 0.95 absorptance, and had measured emittances within the range of 0.88-0.90. Through molten salt corrosion testing at 750°C it was found that SiC exhibits significantly lower mass change (— 90 times lower) than Haynes 230 during 108 hours of salt exposure. The CTP TRIPLEX material performed significantly better than the SiC monolithic tube material in mechanical shock testing, breaking at an average height of 3 times that for the monolithic tubes. Through simulated rain thermal shock testing of CTP composite tubes at 800°C it was found that CTP's SiC composite tubes were able to survive thermal shock, while the SiC monolithic tubes did not.
Ropp, Michael; Perlenfein, Scott; Schutz, Dustin; Mouw, Chris; Neely, Jason C.; Gonzalez, Sigifredo; Rashkin, Lee J.
As utility interconnected photovoltaic systems (PV) become integrated into the electrical power system (EPS) at an increasing rate, utilities and regulators have become concerned about the potential for increased voltage and frequency deviations as well as EPS reliability and resiliency. These concerns have initiated the need to amend the utility interconnection standard to allow advanced inverter control functionalities that provide: (1) reactive power control for voltage support, (2) real (active) power control for frequency support and (3) voltage and frequency ride- through for bulk system support. The new real and reactive power modulation are intended to reduce EPS voltage and frequency deviations by mimicking the droop and excitation controls of conventional generation. The new ride-through capabilities are needed to prevent a large quantity of generation from autonomously de-energizing or disconnecting in response to a voltage or frequency deviation. These changes, however, may have the potential to interfere with autonomous anti-islanding, especially when multiple inverters from different vendors are co-located on one bus. This report presents results from an investigation of multi-inverter autonomous anti- islanding with advanced functions, and the development of a means to mitigate adverse interaction between the two.
Shor's groundbreaking quantum algorithm for integer factoring provides an exponential speedup over the best-known classical algorithms. In the 20 years since Shor's algorithm was conceived, only a handful of fundamental quantum algorithmic kernels, generally providing modest polynomial speedups over classical algorithms, have been invented. To better understand the potential advantage quantum resources provide over their classical counterparts, one may consider other resources than execution time of algorithms. Quantum Approximation Algorithms direct the power of quantum computing towards optimization problems where quantum resources provide higher-quality solutions instead of faster execution times. We provide a new rigorous analysis of the recent Quantum Approximate Optimization Algorithm, demonstrating that it provably outperforms the best known classical approximation algorithm for special hard cases of the fundamental Maximum Cut graph-partitioning problem. We also develop new types of classical approximation algorithms for finding near-optimal low-energy states of physical systems arising in condensed matter by extending seminal discrete optimization techniques. Our interdisciplinary work seeks to unearth new connections between discrete optimization and quantum information science.
Dermal interstitial fluid (ISF) is an underutilized information-rich biofluid potentially useful in health status monitoring applications whose contents remain challenging to characterize. Here, we present a facile microneedle approach for dermal ISF extraction with minimal pain and no blistering for human subjects and rats. Extracted ISF volumes were sufficient for determining transcriptome, and proteome signatures. We noted similar profiles in ISF, serum, and plasma samples, suggesting that ISF can be a proxy for direct blood sampling. Dynamic changes in RNA-seq were recorded in ISF from induced hypoxia conditions. Finally, we report the first isolation and characterization, to our knowledge, of exosomes from dermal ISF. The ISF exosome concentration is 12–13 times more enriched when compared to plasma and serum and represents a previously unexplored biofluid for exosome isolation. This minimally invasive extraction approach can enable mechanistic studies of ISF and demonstrates the potential of ISF for real-time health monitoring applications.
The silicon metal-oxide-semiconductor (MOS) material system is a technologically important implementation of spin-based quantum information processing. However, the MOS interface is imperfect leading to concerns about 1/f trap noise and variability in the electron g-factor due to spin-orbit (SO) effects. Here we advantageously use interface-SO coupling for a critical control axis in a double-quantum-dot singlet-triplet qubit. The magnetic fieldorientation dependence of the g-factors is consistent with Rashba and Dresselhaus interface-SO contributions. The resulting all-electrical, two-Axis control is also used to probe the MOS interface noise. The measured inhomogeneous dephasing time, T2m, of 1.6 ?s is consistent with 99.95% 28Si enrichment. Furthermore, when tuned to be sensitive to exchange fluctuations, a quasi-static charge noise detuning variance of 2 μeV is observed, competitive with low-noise reports in other semiconductor qubits. This work, therefore, demonstrates that the MOS interface inherently provides properties for two-Axis qubit control, while not increasing noise relative to other material choices.
Li+ transport within a solid electrolyte interphase (SEI) in lithium ion batteries has challenged molecular dynamics (MD) studies due to limited compositional control of that layer. In recent years, experiments and ab initio simulations have identified dilithium ethylene dicarbonate (Li2EDC) as the dominant component of SEI layers. Here, we adopt a parameterized, non-polarizable MD force field for Li2EDC to study transport characteristics of Li+ in this model SEI layer at moderate temperatures over long times. The observed correlations are consistent with recent MD results using a polarizable force field, suggesting that this non-polarizable model is effective for our purposes of investigating Li+ dynamics. Mean-squared displacements distinguish three distinct Li+ transport regimes in EDC-ballistic, trapping, and diffusive. Compared to liquid ethylene carbonate (EC), the nanosecond trapping times in EDC are significantly longer and naturally decrease at higher temperatures. New materials developed for fast-charging Li-ion batteries should have a smaller trapping region. The analyses implemented in this paper can be used for testing transport of Li+ ion in novel battery materials. Non-Gaussian features of van Hove self-correlation functions for Li+ in EDC, along with the mean-squared displacements, are consistent in describing EDC as a glassy material compared with liquid EC. Vibrational modes of Li+ ion, identified by MD, characterize the trapping and are further validated by electronic structure calculations. Some of this work appeared in an extended abstract and has been reproduced with permission from ECS Transactions, 77, 1155-1162 (2017). Copyright 2017, Electrochemical Society, INC.
Metallic nanoparticles, such as gold and silver nanoparticles, can self-assemble into highly ordered arrays known as supercrystals for potential applications in areas such as optics, electronics, and sensor platforms. Here we report the formation of self-assembled 3D faceted gold nanoparticle supercrystals with controlled nanoparticle packing and unique facet-dependent optical property by using a binary solvent diffusion method. The nanoparticle packing structures from specific facets of the supercrystals are characterized by small/wide-angle X-ray scattering for detailed reconstruction of nanoparticle translation and shape orientation from mesometric to atomic levels within the supercrystals. We discover that the binary diffusion results in hexagonal close packed supercrystals whose size and quality are determined by initial nanoparticle concentration and diffusion speed. The supercrystal solids display unique facet-dependent surface plasmonic and surface-enhanced Raman characteristics. The ease of the growth of large supercrystal solids facilitates essential correlation between structure and property of nanoparticle solids for practical integrations.
Venezuelan equine encephalitis virus (VEEV) poses a major public health risk due to its amenability for use as a bioterrorism agent and its severe health consequences in humans. ML336 is a recently developed chemical inhibitor of VEEV, shown to effectively reduce VEEV infection in vitro and in vivo. However, its limited solubility and stability could hinder its clinical translation. To overcome these limitations, lipid-coated mesoporous silica nanoparticles (LC-MSNs) were employed. The large surface area of the MSN core promotes hydrophobic drug loading while the liposome coating retains the drug and enables enhanced circulation time and biocompatibility, providing an ideal ML336 delivery platform. LC-MSNs loaded 20 ± 3.4 μg ML336/mg LC-MSN and released 6.6 ± 1.3 μg/mg ML336 over 24 hours. ML336-loaded LC-MSNs significantly inhibited VEEV in vitro in a dose-dependent manner as compared to unloaded LC-MSNs controls. Moreover, cell-based studies suggested that additional release of ML336 occurs after endocytosis. In vivo safety studies were conducted in mice, and LC-MSNs were not toxic when dosed at 0.11 g LC-MSNs/kg/day for four days. ML336-loaded LC-MSNs showed significant reduction of brain viral titer in VEEV infected mice compared to PBS controls. Overall, these results highlight the utility of LC-MSNs as drug delivery vehicles to treat VEEV.
The limited flux and selectivities of current carbon dioxide membranes and the high costs associated with conventional absorption-based CO2 sequestration call for alternative CO2 separation approaches. Here we describe an enzymatically active, ultra-thin, biomimetic membrane enabling CO2 capture and separation under ambient pressure and temperature conditions. The membrane comprises a ~18-nm-thick close-packed array of 8 nm diameter hydrophilic pores that stabilize water by capillary condensation and precisely accommodate the metalloenzyme carbonic anhydrase (CA). CA catalyzes the rapid interconversion of CO2 and water into carbonic acid. By minimizing diffusional constraints, stabilizing and concentrating CA within the nanopore array to a concentration 10× greater than achievable in solution, our enzymatic liquid membrane separates CO2 at room temperature and atmospheric pressure at a rate of 2600 GPU with CO2/N2 and CO2/H2 selectivities as high as 788 and 1500, respectively, the highest combined flux and selectivity yet reported for ambient condition operation.
In this paper, the question is asked, how should a country plan a new denuclearization verification regime? Should it concentrate on accounting for fissile material, should it try to "verify" a declaration of the program's history, or,as some analysts have suggested, should it simply redirect the weapons scientists toward peaceful purposes after dismantling the weapons infrastructure and monitor their activity?
Kaufman, Jonas L.; Tan, Scott H.; Lau, Kirklann; Shah, Ashka; Gambee, Robert G.; Gage, Chris; Macintosh, Lupe; Dato, Albert; Saeta, Peter N.; Haskell, Richard C.; Monson, Todd M.
The size dependence of the dielectric constants of barium titanate or other ferroelectric particles can be explored by embedding particles into an epoxy matrix whose dielectric constant can be measured directly. However, to extract the particle dielectric constant requires a model of the composite medium. We compare a finite element model for various volume fractions and particle arrangements to several effective medium approximations, which do not consider particle arrangement explicitly. For a fixed number of particles, the composite dielectric constant increases with the degree of agglomeration, and we relate this increase to the number of regions of enhanced electric field along the applied field between particles in an agglomerate. Additionally, even for dispersed particles, we find that the composite method of assessing the particle dielectric constant may not be effective if the particle dielectric constant is too high compared to the background medium dielectric constant.
Numerous methods are used to measure contact angles (θ) in multiphase systems. The wettability and θ are primary controls on CO2 residual trapping during Geologic Carbon Storage (GCS) and determining these values within rock pores is paramount to increasing storage efficiency. One traditional experimental approach is the sessile drop method which involves θ measurements on a single image of droplets. More recent developments utilize X-ray micro-computed tomography (CT) scans which provide the resolutions necessary to image in situ θ of fluids at representative conditions; however, experimental micro-CT data is limited and varied. To further examine θ distributions in supercritical-CO2-brine-sandstone systems, a combination of manual and automated θ measurement methods were utilized to measure θ using both sessile drop and micro-CT images of two sandstone cores. The purpose of this work was threefold: (1) compare two current and two new θ measuring methods using micro-CT images of scCO2-brine-sandstone systems; (2) determine how traditional experimental method (sessile drop) θ results compare to in situ θ results (micro-CT); and (3) determine if the Matlab Contact Angle Algorithm (MCAA) from Klise et al. (2016) can be used to measure θ scCO2-brine-sandstone systems. One of the two new methods utilizing open-source software resulted in comparable average θ and θ ranges to the primary manual measuring method (Andrew et al., 2014b) reported in literature that requires commercial software to complete. An additional new method involves immersive interaction with micro-CT image volumes that no other software currently provides. Both processes are found to be promising for future work. θ measured using micro-CT images at in situ conditions result in a broader θ distribution than those measured using sessile drop images. These findings suggest some pores are intermediate-wet in an in situ sandstone system and factors other than interfacial tension influence trapping. Lastly, MCAA θ results consistently produced broader θ distributions and higher average θ than the manual θ measurements. This is a result of some automated measurements incorrectly identifying directional quantities leading to skewed results. MCAA is still promising for future work with careful attention to data interpretation.
Predictive analysis of complex computational models, such as uncertainty quantification (UQ), must often rely on using an existing database of simulation runs. In this paper we consider the task of performing low-multilinear-rank regression on such a database. Specifically we develop and analyze an efficient gradient computation that enables gradient-based optimization procedures, including stochastic gradient descent and quasi-Newton methods, for learning the parameters of a functional tensor-train (FT). We compare our algorithms with 22 other nonparametric and parametric regression methods on 10 real-world data sets and show that for many physical systems, exploiting low-rank structure facilitates efficient construction of surrogate models. We use a number of synthetic functions to build insight into behavior of our algorithms, including the rank adaptation and group-sparsity regularization procedures that we developed to reduce overfitting. Finally we conclude the paper by building a surrogate of a physical model of a propulsion plant on a naval vessel.
ParaChoice supports the VTO mission using early-stage research to help in the development of technology that will improve affordability of transportation, while encouraging innovation and reducing dependence on petroleum. Analysis with the ParaChoice model enables exploration of key factors that influence consumer choice, and technology, fuel, and infrastructure development for the vehicle mix. Because of the distinct differences between requirements, needs, and use patterns for light duty vehicles (LDVs) relative to heavy duty vehicles (HDVs), this project models the dynamics of each of these segments to characterize the factors that influence technology adoption.
This report shows the results of constructing predictive atmospheric models for the Source Physics Experiments 1-6. Historic atmospheric data are combined with topography to construct an atmospheric model that corresponds to the predicted (or actual) time of a given SPE event. The models are ultimately used to construct atmospheric Green's functions to be used for subsequent analysis. We present three atmospheric models for each SPE event: an average model based on ten one-hour snap shots of the atmosphere and two extrema models corresponding to the warmest, coolest, windiest, etc. atmospheric snap shots. The atmospheric snap shots consist of wind, temperature, and pressure profiles of the atmosphere for a one-hour time window centered at the time of the predicted SPE event, as well as nine additional snap shots for each of the nine preceding years, centered at the time and day of the SPE event.
Sandia National Laboratories and Gryphon Scientific, as supported and directed by the CDC Center for Preparedness and Response (CPR), studied the process of risk assessment and risk-based decision-making in facilities expected to continue possessing poliovirus strains. The first phase of the study was conducted in anticipation of developing a tool to support decision-making processes for poliovirus containment to minimize the risk of facility-associated re-introduction of poliovirus. The study results supported the starting assumption that risk management of poliovirus will be aided by more rigorous and consistent risk assessment and that experience-based risk assessment is, by itself, inadequate to understand risk in a post-eradication world. These results were derived from review of polio virus literature, oversight documents, current and expected practices, and from discussions with affected facilities. Based on these results and on additional discussions with facilities, the study team recommends development of a quantitative risk assessment tool as well as improving access to and the quality of data for informing risk-based decision-making.
As of 2018, renewable energy sources such as wind and solar have the lowest unsubsidized levelized cost of energy, and grid-scale storage solutions are being aggressively developed and deployed. However, for a carbon-free energy generation paradigm to be realistic, any impediments to scalability must be addressed. In the wind industry, dependence on rare-earth (RE) magnets in direct-drive generators represents a significant roadblock to widespread technology proliferation. Sandia’s Twistact technology is a fundamentally new rotary electrical contact with only rolling metal-to- metal contact that eliminates the need for RE magnets by enabling a wire-wound generator architecture with no efficiency or cost penalties. This report summarizes work funded by an LDRD in FY16—18, in which we advanced the technology readiness level (TRL) of Twistact technology to TRL 5 and proved the viability of a Twistact-based generator for utility-scale, direct-drive wind turbines. We conducted coupon-level tests of rolling metallic contacts and developed a tribological model that predicts operation in either a low-wear or high-wear regime. We also built device-level testing apparatuses and observed operation of full-scale Twistact devices, which corroborated the predictions of the tribological model and demonstrated over 50 million rotation cycles (30-year lifetime in a direct-drive generator). Indeed, the present work demonstrated that Twistact technology has potential to be an enabling technology that eliminates RE magnet dependence in the wind industry. The next logical step is commercialization of Twistact technology (currently at TRL 5) in partnership with a generator original equipment manufacturer that already has an established presence in the wind power industry.
For Drainage 13 Demonstration: Two storm water treatment (bioretention) devices have been installed downstream of the scrap yard at Livermore. The bioretention basins are sized to contain the 85th percentile storm. It is expected that this bioretention basins will lower the Fe and Al concentrations below the NALs. In addition, the sampling location ST-13-1 will be moved to the combined overflow of the bioretention basins. Since the basins are sized to retain the 85th percentile storm, it is expected that samples will only be able to be collected during large storms. For Drainage 20 Demonstration: All corrodible metal stored outside of the machine shops at buildings 906 and 907 have been removed.
The nanometer scale characterization technique of Frequency Modulated Kelvin Probe Force Microscopy (FM-KPFM) will be used to assess a preliminary diffusion study on thin metal films that undergo accelerated aging. The KPFM technique provides a relatively easy, non-destructive methodology that does not require high-vacuum facilities to obtain nanometer spatial resolution of surface chemistry changes and will be exercised in an effort to explore its capacity to map surface potential contrast caused by Cu diffusion in a manner that allows for a qualitative assessment of diffusion rate kinetics. Supporting data will be obtained from traditional techniques: AES, XPS and UPS. An aging study was conducted on thin metal test specimens comprised of Ti or Cr/Cu/Au layer thicknesses of 50nm/500nm/500nm up to 4μm respectively. The accelerated aging process, was performed in air at aging temperatures of 60°C, 100°C, and 125°C for aging times of 8 hours, 24 hours, 96 hours (4 days), and 216 hours (9 days). A calibration method was developed using Au, Al and Ni standards to establish precision and repeatability of the KPFM technique. Average CPDs and standard deviations for each metal were found and summarized.
Time resolved neutron detection will provide important information of MagLIF implosions. To aid the design of such detectors Lasnex has been used to simulate the neutron production rates for two MagLIF configurations. The results are shown in Fig 1 a) B=15 T, preheat=1.1 kJ, D2 density=1.05 mg/cc and b) B=10 T, preheat=0.8 kJ, D2 density=0.7 mg/cc.
For weapon safety assessments, Sandia has an interest in accurately predicting failure of pressure vessels at high temperature. In order to assess Sandia's predictive capability for these problems, a simplified validation problem for thermo-mechanical failure due to pressurization was developed and is referred to as the pipe bomb problem. In this study, several pipes were heated in a non-isothermal manner and pressurized until failure. The previous attempt to accurately predict the pipe bombs' failure pressures demonstrated a notable unconservative prediction. Due to this large bias in the simulation failure pressures toward higher pressures, we assumed that a mechanism driving failure or another aspect of the tests was missed in the original models. The goal of this work was to investigate potential sources of this bias focusing on geometric uncertainty and material model assumptions. As with the previous work, our simulations of the pipe bomb experiments using the BCJ material model over predicted the failure pressures. While success cannot be claimed for the simulated failure pressures, we believe we accurately identified the remaining sources of error in the simulations. Specifically, the temperature mapping algorithm and the geometry are believed to be the primary contributors to the errors. As a result, future work should focus on improving the temperature mapping algorithm and consider using temperature fields determined by a calibrated thermal model that includes convection. Additionally, CT scans of remaining portions of the pipe bomb material inner diameter should be taken to further understand the variability this unmachined surface introduced to the pipe bomb specimens.
Clean energy and sustainability, long at the core of the United States (U.S.) Department of Energy (DOE) mission and championed at Sandia National Laboratories (SNL), are reinforced in Executive Order (EO) 13834, Efficient Federal Operations. Though no longer in effect as of May 2018, EO 13693, Planning for Federal Sustainability in the Next Decade, is referenced throughout this document. DOE's Strategic Sustainability Performance Plan (SSPP) embodies the Department's sustainability commitment and establishes the foundation for DOE to meet the objectives of the EO. The SNL Site Sustainability Plan (SSP) is prepared annually to support DOE's Strategic Sustainability Performance Plan (SSPP) and the National Nuclear Security Administration's (NNSA) sustainability goals and broader sustainability program. Accordingly, the content of this SSP covers the SNL contributions toward meeting the DOE sustainability goals, including the DOE requirement to comply with EO 13834. This SSP fulfills the contractual requirement for National Technology & Engineering Solutions of Sandia, LLC (NTESS), the management and operating (M&O) contractor for SNL, to deliver an annual sustainability plan to the NNSA and Sandia Field Office (SFO). The SNL Environmental Management System (EMS) implements sustainable practices for enhancing environmental, energy, and transportation management performance. SNL's EMS is a quality-based system modeled on the Plan-Do-Check-Act structure for continuous improvement. The EMS is a part of SNL's Integrated Safety Management System and functions within the overall Laboratory Operating System. The SNL EMS is International Organization for Standardization (ISO) 14001 certified and incorporates all relevant federal, state, local, and DOE requirements. The EMS is coordinated and implemented through 20 environmental programs, five of which are included within the scope of this SSP: Air Quality Compliance (AQC); Materials; Sustainability & Pollution Prevention; Energy and Water; Fleet Services; and, Waste Management.
Energy policy can often be narrow and take a short-term view as well as beholden to public opinion as demonstrated by the early decommissioning of nuclear power plants (NPPs) in Germany and Belgium after the Fukushima Daiichi event. The subsequent pursuit of renewable electric power generating capacity should not lose sight of the value of technological diversity in an energy portfolio. Domestic market incentives have failed to maintain the U.S.'s technological diversity as demonstrated by the dwindling state of the nuclear power industry. The nuclear power industry faces many challenges, such as aging infrastructure, policy driven production disincentives, and licensing delays, which leave the nuclear power industry at a cross roads. However, there is an opportunity to identify both a socially beneficial technology mix which includes NPPs and corresponding strategies for retaining NPPs in the U.S. energy portfolio. This paper proposes three technical approach options to identify strategies to assist NPPs that will hopefully prove publicly unobtrusive, economically affordable, and potentially profitable.
The goal of this project, started in FY17, is to develop and execute methods of characterizing uncertainty in data products that are developed and distributed by the DOE Consequence Management (CM) Program. This report presents the results of uncertainty analyses performed in FY18 for additional scenarios of increased complexity, including different time phases and radionuclide source terms.
From July 24th -27th, 2018, Sandia National Laboratories (SNL) was conducting a series of explosive tests (referred to as Block VIII Tests) at Thunder Range. Thunder Range is an explosive testing range located on Kirtland Air Force Base and operated by SNL. The testing occurred on Range 7, a fragmentation range that is authorized for activities up to a maximum of 2,000 pounds net explosive weight (NEW). The maximum NEW for the Block VIII tests was 114 lbs. The specific management concern is that although the Thunder Range team identified controls to provide protection for essential personnel, those controls were not adequately evaluated before testing occurred. There were several controls in place at Thunder Range when the block VW test was executed. Engineered controls including Fire Control Point (FCP) placement, FCP structure design, and administrative controls involving communications. These controls were in place but not thoroughly evaluated for adequacy in meeting requirements related to sound pressure and fragments before the test was executed. Compliance with the remaining requirements was achieved. The lack of evaluation did not result in harm to personnel, equipment, or structures but was deemed as an opportunity to further understand how compliance with DOE-STD-1212-2012 could be better achieved with defensible evidence. The information provided in the remainder of this report discusses these controls and the deficiencies that contributed to this management concern.
The brochure highlighted Sandia program portfolios: nuclear deterrence, global security, national security programs, energy & homeland security, and, advanced science and technology. Funding and subcontract statistics are reviewed.
The Model Authorized Product Realization (MAP-R) project was a collaboration between Sandia National Laboratories (SNL) and Kansas City National Security Campus (KCNSC) to advance the Nuclear Security Enterprise's (NSE) ability to quantify the differences between the current drawing centric/drawing-based process and a part centric/model-based process. In short, MAP-R identified the key business benefits of the part centric model-based process using quantifiable data. MAP-R builds upon the past, but leverages current advances in technology, processes/standards, and the motivation of our current workforce to use a part-centric/model- based design and manufacturing method.
Coupling interests in small modular reactors (SMR) as efficient and effective method to meet increasing energy demands with a growing aversion to cost and schedule overruns traditionally associated with the current fleet of commercial nuclear power plants (NPP), SMRs are attractive because they offer a significant relative cost reduction to current-generation nuclear reactors-- increasing their appeal around the globe. Sandia's Global Nuclear Assurance and Security (GNAS) research perspective reframes the discussion around the "complex risk" of SMRs to address interdependencies between safety, safeguards, and security. This systems study provides technically rigorous analysis of the safety, safeguards, and security risks of SMR technologies. The aims of this research is three-fold. The first aim is to provide analytical evidence to support safety, safeguards, and security claims related to SMRs (Study Report Volume I). Second, this study aims to introduce a systems-theoretic approach for exploring interdependencies between the technical evaluations (Study Report Volume II). The third aim is to demonstrate Sandia's capability for timely, rigorous, and technical analysis to support emerging complex GNAS mission objectives.
An overview of experimental and computational studies of prompt secondary gamma production and transport, executed under the auspices of the Readiness in Technical Base and Facilities (RTBF) program, is presented. Relevant experiments at the Annular Core Research Reactor (ACRR) were conducted in the FY2012 -- FY2014 timeframe and pertain to the performance of various elemental calorimeters and the analytic fractionation of dose contributions to the calorimeter discs. In particular, the influence of the choice of prompt capture gamma production databases on the computed disc heating factors is discussed. Finally, the results of a polyurethane foam moderation experiment are detailed.
Silicon calorimeters have been used for active radiation dosimetry in the central cavity of the Annular Core Research Reactor (ACRR) for over a decade. Recently, there has been interest in using other materials for calorimetry to accurately measure the prompt gamma-ray energy deposition in the mixed neutron and gamma-ray environment. The calorimeters used in the ACRR use a thermocouple (TC) to measure the change in temperature of specific materials in the radiation environment. The temperature change is related to the instantaneous dose received by the material in a pulse-transient operation. SOLIDWORKS Simulation and ANSYS Mechanical were used to model the calorimeter and analyze the thermal behavior under pulse-transient conditions. This report compares the results from modeling to experimental results for selected calorimeter materials and radiation environments. These materials include bismuth, tin, zirconium, and silicon. Calorimeters assembled with each material were irradiated in the ACRR central cavity in the free- field, LB44, CdPoly, and PLG radiation environments. The neutronics code Monte-Carlo N- Particle (MCNP) was used to calculate the neutron and gamma-ray response of the calorimeter materials at the experimental locations in the central cavity. Different response tallies were used and found to give different results for the gamma-ray energy deposition. It was determined that performing the neutron/gamma-ray/electron transport in MCNP using the *F8 electron tally gave the overall best agreement with the experimental results. The *F8 tally, however, is much more computationally intensive than the neutron/gamma-ray transport calculations. Also, this report contains parametric analyses that examine the ways to improve the current design of the calorimeters. One finding from the parametric analysis was that the TC should be placed closer to the outer radius of the disks to obtain a measurement closer to the maximum temperature of the disk. Also, the parametric analysis showed that the most dominant mechanism of heat loss in the calorimeters is conduction through the alumina posts. In future designs, the conduction should be minimized to reduce the effect of heat loss on the measurements.
The goal of the DOE OE Energy Storage System Safety Roadmap is to foster confidence in the safety and reliability of energy storage systems. There are three interrelated objectives to support the realization of that goal: research, codes and standards (C/S) and communication/coordination. The objective focused on C/S is "To apply research and development to support efforts that refocused on ensuring that codes and standards are available to enable the safe implementation of energy storage systems in a comprehensive, non-discriminatory and science-based manner
This report is one of numerous initiatives launched to support and facilitate energy sector preparedness and resilience to extreme weather at national, regional and local levels. The U.S. Department of Energy's vision is a U.S. energy system that is reliable and resilient in the face of all hazards. The U.S. Department of Energy is committed to ensuring the resiliency of the U.S. energy infrastructure and systems through innovating technology development and deployment, enabling policy frameworks, robust analytical modeling, and assessment capabilities to address energy issues of national and regional importance.
Bartsch, Michael B.; Uhnak, Nicolas E.F.; Morrison, Samuel S.; Hara, Nathaniel J.'.; Edwards, Harrison; Grate, Jay
In ultralow Pu analyses, the gold standard is thermal ionization mass spectrometry (TIMS), which requires pure sources to achieve its performance. This purity is achieved through step-wise purifications. In this work single, anion-exchange beads were trapped in the tubing to allow for dynamic solution cycling over the surface of the beads to improve the rates of metal complex uptake. Here, rates of Pu sorption on single ~900 μm SIR-1200 and ~620 μm Reillex-HPQ beads were determined for single beads trapped in a tube with syringe pump driven dynamic solution cycling over the bead, improving sorption and desorption rates. A static control was used as a comparison. Using 238Pu to enable facile activity-based measurements, rates were determined by measuring the residual Pu after contact with beads using liquid scintillation analysis (LSA) for fixed periods of time. Syringe pump driven dynamic solution cycling results in ~5 and ~15-fold improvements in the sorption rates for SIR-1200 and Reillex-HPQ. Impacts on desorption were also examined.
One of the most confounding controversies in the ductile fracture community is the large discrepancy between predicted and experimentally observed strain-to-failure values during shear-dominant loading. Currently proposed solutions focus on better accounting for how the deviatoric stress state influences void growth or on measuring strain at the microscale rather than the macroscale. While these approaches are useful, they do not address a significant aspect of the problem: the only rupture micromechanisms that are generally considered are void nucleation, growth, and coalescence (for tensile-dominated loading), and shear-localization and void coalescence (for shear-dominated loading). Current phenomenological models have thus focused on predicting the competition between these mechanisms based on the stress state and the strain-hardening capacity of the material. However, in the present study, we demonstrate that there are at least five other failure mechanisms. Because these have long been ignored, little is known about how all seven mechanisms interact with one another or the factors that control their competition. These questions are addressed by characterizing the fracture process in three high-purity face-centered cubic (FCC) metals of medium-to-high stacking fault energy: copper, nickel, and aluminum. These data demonstrate that, for a given stress state and material, several mechanisms frequently work together in a sequential manner to cause fracture. The selection of a failure mechanism is significantly affected by the plasticity-induced microstructural evolution that occurs before tearing begins, which can create or eliminate sites for void nucleation. At the macroscale, failure mechanisms that do not involve cracking or pore growth were observed to facilitate subsequent void growth and coalescence processes. While the focus of this study is on damage accumulation in pure metals, these results are also applicable to understanding failure in engineering alloys.
We present a Matlab implementation of topology optimization for compliance minimization on unstructured polygonal finite element meshes that efficiently accommodates many materials and many volume constraints. Leveraging the modular structure of the educational code, PolyTop, we extend it to the multi-material version, PolyMat, with only a few modifications. First, a design variable for each candidate material is defined in each finite element. Next, we couple a Discrete Material Optimization interpolation with the existing penalization and introduce a new parameter such that we can employ continuation and smoothly transition from a convex problem without any penalization to a non-convex problem in which material mixing and intermediate densities are penalized. Mixing that remains due to the density filter operation is eliminated via continuation on the filter radius. To accommodate flexibility in the volume constraint definition, the constraint function is modified to compute multiple volume constraints and the design variable update is modified in accordance with the Zhang-Paulino-Ramos Jr. (ZPR) update scheme, which updates the design variables associated with each constraint independently. The formulation allows for volume constraints controlling any subset of the design variables, i.e., they can be defined globally or locally for any subset of the candidate materials. Borrowing ideas for mesh generation on complex domains from PolyMesher, we determine which design variables are associated with each local constraint of arbitrary geometry. A number of examples are presented to demonstrate the many material capability, the flexibility of the volume constraint definition, the ease with which we can accommodate passive regions, and how we may use local constraints to break symmetries or achieve graded geometries.
The U.S. National Quantum Initiative places quantum computer scaling in the same category as Moore's law. While the technical basis of semiconductor scale up is well known, the equivalent principle for quantum computers is still being developed. Let's explore these new ideas.
National security missions require understanding third-party software binaries, a key element of which is reasoning about how data flows through a program. However, vulnerability analysts protecting software lack adequate tools for understanding data flow in binaries. To reduce the human time burden for these analysts, we used human factors methods in a rolling discovery process to derive user-centric visual representation requirements. We encountered three main challenges: analysis projects span weeks, analysis goals significantly affect approaches and required knowledge, and analyst tools, techniques, conventions, and prioritization are based on personal preference. To address these challenges, we initially focused our human factors methods on an attack surface characterization task. We generalized our results using a two-stage modified sorting task, creating requirements for a data flow visualization. We implemented these requirements partially in manual static visualizations, which we informally evaluated, and partially in automatically generated interactive visualizations, which have yet to be integrated into workflows for evaluation. Our observations and results indicate that 1) this data flow visualization has the potential to enable novel code navigation, information presentation, and information sharing, and 2) it is an excellent time to pursue research applying human factors methods to binary analysis workflows.
Osborn, David L.; Shaw, Miranda F.; Sztaray, Balint; Whalley, Lisa K.; Heard, Dwayne E.; Jordan, Meredith J.T.; Kable, Scott H.
Organic acids play a key role in the troposphere, contributing to atmospheric aqueous-phase chemistry, aerosol formation, and precipitation acidity. Atmospheric models currently account for less than half the observed, globally averaged formic acid loading. Here we report that acetaldehyde photo-tautomerizes to vinyl alcohol under atmospherically relevant pressures of nitrogen, in the actinic wavelength range, λ = 300-330 nm, with measured quantum yields of 2-25%. Recent theoretical kinetics studies show hydroxyl-initiated oxidation of vinyl alcohol produces formic acid. Adding these pathways to an atmospheric chemistry box model (Master Chemical Mechanism) demonstrates increased formic acid concentrations by a factor of ∼1.7 in the polluted troposphere and a factor of ∼3 under pristine conditions. Incorporating this mechanism into the GEOS-Chem 3D global chemical transport model reveals an estimated 7% contribution to worldwide formic acid production, with up to 60% of the total modeled formic acid production over oceans arising from photo-tautomerization.
Time-resolved visualization of fast processes using high-speed digital video-cameras has been widely used in most fields of scientific research for over a decade. In many applications, high-speed imaging is used not only to record the time history of a phenomenon but also to quantify it, hence requiring dependable equipment. Important aspects of two-dimensional imaging instrumentation used to qualitatively or quantitatively assess fast-moving scenes include sensitivity, linearity, as well as signal-to-noise ratio (SNR). Under certain circumstances, the weaknesses of commercially available high-speed cameras, i.e., sensitivity, linearity, image lag, etc., render the experiment complicated and uncertain. Our study evaluated two advanced CMOS-based, continuous-recording, high-speed cameras available at the moment of writing. Various parameters, potentially important toward accurate time-resolved measurements and photonic quantification, have been measured under controlled conditions on the bench, using scientific instrumentation. Testing procedures to measure sensitivity, linearity, SNR, shutter accuracy, and image lag are proposed and detailed. The results of the tests, comparing the two high-speed cameras under study, are also presented and discussed. Results show that, with careful implementation and understanding of their performance and limitations, these high-speed cameras are reasonable alternatives to scientific CCD cameras, while also delivering time-resolved imaging data.
A surface-emitting distributed feedback (DFB) laser with second-order gratings typically excites an antisymmetric mode that has low radiative efficiency and a double-lobed far-field beam. The radiative efficiency could be increased by using curved and chirped gratings for infrared diode lasers, plasmon-assisted mode selection for mid-infrared quantum cascade lasers (QCLs), and graded photonic structures for terahertz QCLs. Here, we demonstrate a new hybrid grating scheme that uses a superposition of second and fourth-order Bragg gratings that excite a symmetric mode with much greater radiative efficiency. The scheme is implemented for terahertz QCLs with metallic waveguides. Peak power output of 170 mW with a slope-efficiency of 993 mW A-1 is detected with robust single-mode single-lobed emission for a 3.4 THz QCL operating at 62 K. The hybrid grating scheme is arguably simpler to implement than aforementioned DFB schemes and could be used to increase power output for surface-emitting DFB lasers at any wavelength.
We present and analyze three powerful long-term historical trends in the electrification of energy by free-fuel sources. These trends point toward a future in which energy is affordable, abundant, and efficiently deployed; with major economic, geo-political, and environmental benefits to humanity. We present and analyze three powerful long-term historical trends in energy, particularly electrical energy, as well as the opportunities and challenges associated with these trends. The first trend is from a world containing a diversity of energy currencies to one whose predominant currency is electricity, driven by electricity’s transportability, exchangeability, and steadily decreasing cost. The second trend is from electricity generated from a diversity of sources to electricity generated predominantly by free-fuel sources, driven by their steadily decreasing cost and long-term abundance. These trends necessitate a just-emerging third trend: from a grid in which electricity is transported unidirectionally, traded at near-static prices, and consumed under direct human control; to a grid in which electricity is transported bidirectionally, traded at dynamic prices, and consumed under human-tailored artificial agential control. These trends point toward a future in which energy is not costly, scarce, or inefficiently deployed but instead is affordable, abundant, and efficiently deployed; with major economic, geo-political, and environmental benefits to humanity.
Meeting technology-based policy goals without sufficient lead time may present several technology, regulatory and market-based challenges due to the speed of technological adoption in existing and emerging markets. Installing incremental amounts of technologies, e.g., cleaner fossil, renewable or transformative energy technologies throughout the coming decades, may prove to be a more attainable goal than a radical and immediate change the year before a policy goal is set to be in place. This notion of steady installation growth over acute installations of technology to meet policy goals is the core topic of discussion for this research. This research operationalizes this notion by developing the theoretical underpinnings of regulatory and market acceptance delays by building upon the common Technology Readiness Level (TRL) framework and offers two new additions to the research community. The Regulatory Readiness Level (RRL) and Market Readiness Level (MRL) frameworks were developed. These components, collectively called the Technology, Regulatory and Market (TRM) readiness level framework allow one to build new constraints into existing Integrated Assessment Models (IAMs). A system dynamics model was developed to illustrate the TRM framework. The framework helps identify the factors, and specifically the rate at which we must support technology development, necessary to meet our desired technical and policy goals in the coming decades.
Recent interest in topological quantum computing has driven research into topological nanowires, one-dimensional quantum wires that support topological modes, including Majorana fermions. Most topological nanowire designs rely on materials with strong spin-orbit coupling, such as InAs or InSb, used in combination with superconductors. It would be advantageous to fabricate topological nanowires with Si owing to its mature technology. However, the intrinsic spin-orbit coupling in Si is weak. One approach that could circumvent this material deficiency is to rotate the electron spins with nanomagnets. Here we perform detailed simulations of realistic Si/SiGe systems with an artificial spin-orbit gap induced by a nanomagnet array. Most of our results are generalizable to other nanomagnet-based topological nanowire designs. By studying several concrete examples, we gain insight into the effects of nanomagnet arrays, leading to design rules and guidelines. In particular, we develop a recipe for eliminating unwanted gaps that result from realistic nanomagnet designs. Finally, we present an experimentally realizable design using magnets with a single polarization.
The challenges of diagnosing infectious disease, especially in the developing world, and the shortcomings of available instrumentation have exposed the need for portable, easy-to-use diagnostic tools capable of detecting the wide range of causative microbes while operating in low resource settings. We present a centrifugal microfluidic platform that combines ultrasensitive immunoassay and isothermal amplification-based screening for the orthogonal detection of both protein and nucleic acid targets at the point-of-care. A disposable disc with automatic aliquoting inlets is paired with a non-contact heating system and precise rotary control system to yield an easy-to-use, field-deployable platform with versatile screening capabilities. The detection of three enterotoxins (cholera toxin, Staphylococcal enterotoxin B, and Shiga-like toxin 1) and three enteric bacteria (C. jejuni, E. coli, and S. typhimurium) were performed independently and shown to be highly sensitive (limit of detection = 1.35–5.50 ng/mL for immunoassays and 1–30 cells for isothermal amplification), highly exclusive in the presence of non-specific targets, and capable of handling a complex sample matrix like stool. The full panel of toxins and bacteria were reliably detected simultaneously on a single disc at clinically relevant sample concentrations in less than an hour. The ability of our technology to detect multiple analyte types in parallel at the point-of-care can serve a variety of needs, from routine patient care to outbreak triage, in a variety of settings to reduce disease impact and expedite effective treatment.
Tezak, Matthew; Reyna, Cathryn; Sanchez, Andres; Storch, Steven; Lucero, Gabriel; Rivera, Danielle; Pan, Yongle; Santarpia, Josh; Kinahan, Sean M.
The fate of biological aerosols in the atmosphere depends on the unique and dynamic environmental conditions it is exposed to during transport. There exist many processes that can impact the effectiveness of an aerosol release, and its fate in the environment. Aerosol properties may be modified if biological particles that are released into the atmosphere interact with free radicals, volatile organic compounds(VOC), semi-volatile organic compounds, and inorganic gasphase compounds, such as NOx and SOx. Meteorological conditions such as ultraviolet(UV)- light, relative humidity(RH), and temperature have also been shown to affect biological aerosols, with interactions dependent on both the organism and aerosol's chemical make-up. Oxidation or secondary-organic aerosol (SOA) formations on the particle can also lead to changes in surface proteins and extra-cellular nucleic acids that may agent detection technologies, at a different rate than the infectivity of the agents. Once modified, agents may then be transported via many atmospheric processes such as deposition or incorporation into cloud condensation nuclei(CCN). Although these processes are known, it is unclear what the resulting form and potency ofthe bioaerosol may be after alteration by these processes.
The adsorption of chemical warfare agents and their simulants by Zr (UiO-66) and rare-earth (Y, UiO-66-DOBDC analog)-based metal-organic frameworks (MOFs) is explored here using density functional theory. In particular, we investigate the role of linker functional group (OH, H) and metal atom identity on the binding energies of organophosphorous compounds. Commonly used cluster approximations for MOF secondary building units and various optimization constraints are compared with three-dimensional periodic results. An in-depth scan of potential binding sites and orientations reveals little effect due to metal identity, whereas the effect of linker functionalization depends on the substrate. This finding strongly suggests that full linkers and functional groups should be included in cluster models. Importantly, defect sites show considerably improved binding of organophosphorous compounds as compared to ideal clusters. Favorable binding is also demonstrated at two additional adsorption sites, ZrOH and μ3-OH, that likely play a role in the initial adsorption process. The results presented here portray the importance of including full three-dimensional pore structures in the adsorption process of organophosphorous compounds in MOFs; a critical first step in the degradation of these harmful chemicals.
Use of electrolytes, in the form of LiBH4/KBH4 and LiI/KI/CsI eutectics, is shown to significantly improve (by more than a factor of 10) both the dehydrogenation and full rehydrogenation of the MgH2/Sn destabilized hydride system and the hydrogenation of MgB2 to Mg(BH4)2. The improvement revealed that interparticle transport of atoms heavier than hydrogen can be an important rate-limiting step during hydrogen cycling in hydrogen storage materials consisting of multiple phases in powder form. Electrolytes enable solubilizing heavy ions into a liquid environment and thereby facilitate the reaction over full surface areas of interacting particles. The examples presented suggest that use of electrolytes in the form of eutectics, ionic liquids, or solvents containing dissolved salts may be generally applicable for increasing reaction rates in complex and destabilized hydride materials.
Gate-controllable spin-orbit coupling is often one requisite for spintronic devices. For practical spin field-effect transistors, another essential requirement is ballistic spin transport, where the spin precession length is shorter than the mean free path such that the gate-controlled spin precession is not randomized by disorder. In this letter, we report the observation of a gate-induced crossover from weak localization to weak anti-localization in the magneto-resistance of a high-mobility two-dimensional hole gas in a strained germanium quantum well. From the magneto-resistance, we extract the phase-coherence time, spin-orbit precession time, spin-orbit energy splitting, and cubic Rashba coefficient over a wide density range. The mobility and the mean free path increase with increasing hole density, while the spin precession length decreases due to increasingly stronger spin-orbit coupling. As the density becomes larger than ∼6 × 1011 cm-2, the spin precession length becomes shorter than the mean free path, and the system enters the ballistic spin transport regime. We also report here the numerical methods and code developed for calculating the magneto-resistance in the ballistic regime, where the commonly used HLN and ILP models for analyzing weak localization and anti-localization are not valid. These results pave the way toward silicon-compatible spintronic devices.
Acoustic-structure coupling can substantially alter the frequency response of air-filled structures. Coupling effects typically manifest as two resonance peaks at frequencies above and below the resonant frequency of the uncoupled structural system. In this study, a dynamic substrucuring approach is applied to a simple acoustic-structure system to expose how the system response depends on the damping in the acoustic subsystem. Parametric studies show that as acoustic damping is increased, the frequencies and amplitudes of the coupled resonances in the structural response undergo a sequence of changes. For low levels of acoustic damping, the two coupled resonances have amplitudes approximating the corresponding in vacuo resonance. As acoustic damping is increased, resonant amplitudes decrease dramatically while the frequency separation between the resonances tends to increase slightly. When acoustic damping is increased even further, the separation of the resonant frequencies decreases below their initial separation. Finally, at some critical value of acoustic damping, one of the resonances abruptly disappears, leaving just a single resonance. Counterintuitively, increasing acoustic damping beyond this point tends to increase the amplitude of the remaining resonance peak. Finally, these results have implications for analysts and experimentalists attempting to understand, mitigate, or otherwise compensate for the confounding effects of acoustic-structure coupling in fluid-filled test structures.
We present an analytic band-to-trap tunneling model developed using the open boundary scattering approach. The new model explicitly includes the effect of heterojunction band offset, in addition to the well known electric field effect. Its analytic form enables straightforward implementation into TCAD device and circuit simulators. The model is capable of simulating both electric field and band offset enhanced carrier recombination due to the band-to-trap tunneling in the depletion region near a heterojunction. Simulation results of an InGaP/GaAs heterojunction bipolar transistor reveal that the proposed model predicts significantly increased base currents, because the hole-to-trap tunneling from the base to the emitter is greatly enhanced by the emitter base heterojunction band offset. The results compare favorably with experimental observations. The developed method can be applied to all one dimensional potentials which can be approximated to a good degree such that the approximated potentials lead to piecewise analytic wave functions with open boundary conditions.
We present an analytic band-to-trap tunneling model developed using the open boundary scattering approach. The new model explicitly includes the effect of heterojunction band offset, in addition to the well known electric field effect. Its analytic form enables straightforward implementation into TCAD device and circuit simulators. The model is capable of simulating both electric field and band offset enhanced carrier recombination due to the band-to-trap tunneling in the depletion region near a heterojunction. Simulation results of an InGaP/GaAs heterojunction bipolar transistor reveal that the proposed model predicts significantly increased base currents, because the hole-to-trap tunneling from the base to the emitter is greatly enhanced by the emitter base heterojunction band offset. The results compare favorably with experimental observations. The developed method can be applied to all one dimensional potentials which can be approximated to a good degree such that the approximated potentials lead to piecewise analytic wave functions with open boundary conditions.
Knowledge and foundational understanding of phenomena associated with the behavior of materials at the nanoscale is one of the key scientific challenges toward a sustainable energy future. Size reduction from bulk to the nanoscale leads to a variety of exciting and anomalous phenomena due to enhanced surface-to-volume ratio, reduced transport length, and tunable nanointerfaces. Nanostructured metal hydrides are an important class of materials with significant potential for energy storage applications. Hydrogen storage in nanoscale metal hydrides has been recognized as a potentially transformative technology, and the field is now growing steadily due to the ability to tune the material properties more independently and drastically compared to those of their bulk counterparts. The numerous advantages of nanostructured metal hydrides compared to bulk include improved reversibility, altered heats of hydrogen absorption/desorption, nanointerfacial reaction pathways with faster rates, and new surface states capable of activating chemical bonds. This review aims to summarize the progress to date in the area of nanostructured metal hydrides and intends to understand and explain the underpinnings of the innovative concepts and strategies developed over the past decade to tune the thermodynamics and kinetics of hydrogen storage reactions. These recent achievements have the potential to propel further the prospects of tuning the hydride properties at nanoscale, with several promising directions and strategies that could lead to the next generation of solid-state materials for hydrogen storage applications.
While the concept of aggregating and controlling renewable distributed energy resources (DERs) to provide grid services is not new, increasing policy support of DER market participation has driven research and development in algorithms to pool DERs for economically viable market participation. Sandia National Laboratories recently undertook a three-year research program to create the components of a real-world virtual power plant (VPP) that can simultaneously participate in multiple markets. Our research extends current state-of-the-art rolling horizon control through the application of stochastic programming with risk aversion at various time resolutions. Our rolling horizon control consists of (1) day-ahead optimization to produce an hourly aggregate schedule for the VPP operator and (2) sub-hourly optimization for real-time dispatch of each VPP subresource. Both optimization routines leverage a two-stage stochastic program (SP) with risk aversion, and integrate the most up-to-date forecasts to generate probabilistic scenarios in real operating time. Our results demonstrate the benefits to the VPP operator of constructing a stochastic solution regardless of the weather. In more extreme weather, applying risk optimization strategies can dramatically increase the financial viability of the VPP. As a result, the methodologies presented here can be further tailored for optimal control of any VPP asset fleet and its operational requirements.
Total hemispherical emissivities are a commonly used property in radiative heat transfer analysis. Measurements made in the course of testing become far more useful to thermal analysts if they are compiled with a sufficient level of detail, and summarized in a manner that allows the most appropriate value or trend to be located quickly. This report collects emissivity measurements from recent years, made in the course of testing metallic surfaces at Sandia's Radiant Heat Test Facility, and compares them to a selection of previous summary documents. These measurements are organized by material type, surface finish, and degree of oxidation. The comparisons also consider the temperature dependence of total hemispherical emissivity. Materials considered include Inconel 600, SS304, 17-4PH SS, silicon carbide, and aluminum alloys. A limited selection of high-temperature paints and other surface coatings are also considered. Recommendations are made for frequency of measurements and level of detail in reporting emissivities in future test series. A more limited scope is recommended for the use of high-temperature paints at Sandia's Radiant Heat Test Facility; pre-oxidation of Inconel and stainless steel surfaces is preferred in many circumstances.
Abuse tests are designed to determine the safe operating limits of HEV\PHEV energy storage devices. Testing is intended to achieve certain worst-case scenarios to yield quantitative data on cell\module\pack response, allowing for failure mode determination and guiding developers toward improved materials and designs. Standard abuse tests with defined start and end conditions are performed on all devices to provide comparison between technologies. New tests and protocols are developed and evaluated to more closely simulate real world failure conditions. While robust mechanical models for vehicles and vehicle components exist, there is a gap for mechanical modeling of EV batteries. The challenge with developing a mechanical model for a battery is the heterogeneous nature of the materials and components (polymers, metals, metal oxides, liquids). Our work will provide empirical data on the mechanical behavior of batteries under compressive load to understand how a battery may behave in a vehicle crash scenario. This work is performed in collaboration with the U.S. Council for Automotive Research (USCAR) and Computer Aided Engineering of Batteries (CAEBAT). These programs have supported the design and development of a drop tower testing apparatus to close the gap between cell/string level testing and full scale crash testing with true dynamic rate effects.
Addressing the Greatest Challenges in Our Communities: Sandia National Laboratories (Sandia) is committed to being an informed, compassionate and contributing neighbor in our local communities. This commitment has been demonstrated throughout Sandia's history and is an enduring part of our future. New Mexico faces many challenges, including the highest childhood poverty rate in the United States. According to a recent community perception survey, the biggest issue facing Albuquerque is crime, followed by unemployment, and concerns that the educational system is poor. Lack of affordable housing and insufficient educational achievement are issues in the Bay Area near our Livermore site. In 2018, National Technology and Engineering Solutions of Sandia contributed $1.4M to non-profits and organizations that provide critical resources and services to address the greatest challenges in Sandia's communities.
The Texas Tech University (TTU) research group is actively studying wind turbine wake development, as part of developing innovative wake control strategies to improve the performance of wind farms. The team has a set of eight ground lidars to perform field measurements at the Sandia National Laboratories SWiFT site. This document describes tests details including configurations, timeframe, hardware, and the required collaboration from the Sandia team. This test plan will facilitate the coordination between both TTU and the Sandia team in terms of site accessibility, staff training, and data sharing to meet the specific objectives of the tests.
Quasi-static time-series (QSTS) simulation provides an accurate method to determine the impact that new PV interconnections including control strategies would have on a distribution feeder. However, the QSTS computational time currently makes it impractical for use by the industry. A vector quantization approach [1- 2] leverages similarities in power flow solutions to avoid re-computing identical power flows resulting in significant time reduction. While previous work arbitrarily quantized similar power flow scenarios, this paper proposes a novel circuit-specific quantization algorithm to balance speed and accuracy. This sensitivity-based method effectively quantizes the power flow scenarios prior to running the quantized QSTS simulation. The results show vast computational time reduction while maintaining specified bounds for the error.
To determine risk of an electric shock to firefighter personnel due to contact with live parts of a damaged PV system, simulated PV arrays were constructed with multiple 'modules' connected to a central inverter. The results of this analysis demonstrate that ungrounded arrays are significantly safer than grounded arrays for reasonable module isolation resistances. Ungrounded arrays provide current hazards to personnel up to three orders of magnitude smaller than for a grounded array counterpart. While the size of the array does not affect the current hazard in grounded arrays for body resistances above 100,Ω, in ungrounded arrays, increased array size yields increased current hazards- considering that the overall fault current level is still significantly smaller than for grounded arrays. In both grounded and ungrounded arrays, the current hazard has a direct correlation to array voltage. Since the level of fault current in a grounded array can be significant, this work shows that the non- linearity of the array IV curve must be taken into account for body resistances below 600 Ω and array voltages above 1000V for accurate fault current determination. Although module and array isolation resistance is not a factor that modulates fault current in a grounded array, this resistance, Riso, has a significant effect on current hazard to the firefighter for ungrounded arrays.
Fast deployment of renewable energy resources in distribution networks, especially solar photovoltaic (PV) systems, have motivated the need for inverter-based voltage regulation. Integration studies are often necessary to fully understand the potential impacts of PV inverter settings on the various elements of the distribution system, including voltage regulators and capacitor banks. A year long quasi-static time series (QSTS) at second-level granularity provides a comprehensive assessment of these impacts, however the computational burden associated with running QSTS limits its applicability. This paper proposes a fast QSTS simulation technique capable of modeling the smart inverter dynamic VAR control functionality and accurately estimating the states of controllable elements including voltage regulators and capacitor banks at each time step. Consequently, the complex interactions between various legacy voltage regulation devices is also captured. The efficacy of the proposed algorithm is demonstrated on the IEEE 13-bus test case with a 98% reduction in computation time.
A computational study was performed to assess influences of geometric design parameters and material properties on thermally induced interfacial stresses within a packaged solar cell assembly. A Latin Hypercube Sampling approach was used, varying 36 total geometric, initial condition, and material property parameters representative of available solar cell designs, to assess the sensitivity of computed interfacial stresses to each input. Simulations consisted of a laminated 3D assembly of two cells connected by an interconnect ribbon, with resolution of the glass, encapsulant, ribbon, solder, cell, and backsheet, cycled through a temperature change of - 40°C to 85 °C. Geometry and mesh creation were automated to enable sampling over varying cell designs. The purpose of this study was to develop a methodology to investigate the interplay between cell designs and thermally induced stresses, particularly those occurring over component interfaces subject to delamination. Information on the expected drivers of interfacial stresses as well as the primary directions in which stresses arise will better define interface adhesion tests and inform accelerated stress testing to more completely characterize delamination phenomena.
In relativistic electron beam diodes, the self-generated magnetic field causes electron-beam focusing at the center of the anode. Generally, plasma is formed all over the anode surface during and after the process of the beam focusing. In this work, we use visible-light Zeeman-effect spectroscopy for the determination of the magnetic field in the anode plasma in the Sandia 10 MV, 200 kA (RITS-6) electron beam diode. The magnetic field is determined from the Zeeman-dominated shapes of the Al III 4s–4p and C IV 3s–3p doublet emissions from various radial positions. Near the anode surface, due to the high plasma density, the spectral line-shapes are Stark-dominated, and only an upper limit of the magnetic field can be determined. The line-shape analysis also yields the plasma density. The data yield quantitatively the magnetic-field shielding in the plasma. In conclusion, the magnetic-field distribution in the plasma is compared to the field-diffusion prediction and found to be consistent with the Spitzer resistivity, estimated using the electron temperature and charge-state distribution determined from line intensity ratios.
This letter presents the concept of the Total Internal Reflection metasurface (TIR-MS) which supports the realization of structure-embedded subwavelength acoustic shields for elastic waves propagating in thin waveguides. The proposed metasurface design exploits extreme phase gradients, implemented via locally resonant elements, in order to achieve operating conditions that are largely beyond the critical angle. Such artificial discontinuity is capable of producing complete reflection of the incoming waves regardless of the specific angle of incidence. From a practical perspective, the TIR-MS behaves as a sound hard barrier that is impenetrable to long-wavelength modes at a selected frequency. The TIR metasurface concept is first conceived for a flat interface embedded in a rectangular waveguide and designed to block longitudinal S0-type guided modes. Then, it is extended to circular plates in order to show how enclosed areas can be effectively shielded by incoming waves. Given the same underlying physics, an equivalent dynamic behavior was also numerically and experimentally illustrated for flexural A0-type guided modes. This study shows numerical and experimental evidence that, when the metasurface is excited at the target frequency, significant vibration isolation can be achieved in the presence of waves having any arbitrary angle of incidence. These results open interesting paths to achieve vibration isolation and energy filtering in certain prototypical structures of interest for practical engineering applications.
As PV penetration on the distribution system increases, there is growing concern about how much PV each feeder can handle. A total of 14 medium-voltage distributions feeders from two utilities have been analyzed in detail for their individual PV hosting capacity and the locational PV hosting capacity at all the buses on the feeder. This paper discusses methods for analyzing PV interconnections with advanced simulation methods to study feeder and location-specific impacts of PV to determine the locational PV hosting capacity and optimal siting of PV. Investigating the locational PV hosting capacity expands the conventional analytical methods that study only the worst-case PV scenario. Previous methods are also extended to include single-phase PV systems, especially focusing on long single-phase laterals. Finally, the benefits of smart inverters with volt-var is analyzed to demonstrate the improvements in hosting capacity.
As space programs increase in number and scope, there is an increasing need for radiation-hardened electronic devices and circuits. In particular, missions to high-radiation environments, such as Europa, would greatly benefit from improved radiation hardness in electronic devices. In pursuit of this goal, resistive memory (RRAM) devices were fabricated at SUNY Polytechnic Institute and evaluated for radiation hardness. Our objectives were to produce RRAM devices resistant to high levels of radiation damage and to demonstrate that these devices would improve mission lifetime in high-radiation environments. Furthermore, the underlying mechanisms of radiation were investigated to provide recommendations for radiation-hardening RRAM devices, which could be applied to any candidate RRAM devices being considered for space applications. Devices were fabricated using several fabrication approaches, including patterning by shadow mask, photolithography-based etching, and photolithography-based liftoff. In each of these cases, total ionizing dose (TID) effects and displacement damage dose (DDD) effects were measured. TID effects from exposure to a 60Co gamma source were not observed to cause changes in device resistance or switching parameters in any experiments, with each device tested to at least 20 Mrad(Si). DDD was measured as radiation-generated oxygen vacancies per cm3 since oxygen vacancies are generally considered to be the active species involved in switching these devices. The lowest DDD level that caused a device to change resistance state was 1021 vacancies per cm3, and most devices failed at 1022 vacancies per cm3. This is an extremely high DDD level, even for RRAM devices, which have been reported to fail in the range of 1017-1020 vacancies per cm3. For comparison, an example flash memory device failed at 1015 vacancies per cm3. Vendor-fabricated devices with a similar composition to our own were also tested against TID and DDD. The vendor-fabricated devices did not exhibit changes due to TID, up to the tested level of 30 Mrad(Si). Meanwhile, vendor devices exhibited resistance state changes at 1021 vacancies per cm3, similar to our own devices. These results indicate that Ta0x-based RRAM devices may be particularly resilient to both TID and DDD effects. The very high tolerance to radiation effects is most likely due to the high intrinsic concentration of oxygen vacancies within our devices. Based on X-ray photoelectron spectroscopy (XPS) measurements, there are approximately 1022 oxygen vacancies per cm3 in our devices as deposited. Most devices failed when the radiation-induced vacancies reached this level, indicating suggesting that a high intrinsic vacancy concentration protects against lower levels of displacement damage. High vacancy concentration likely also protects against TID by facilitating leakage of trapped charge out of the oxide. The use of a thin switching oxide (25 nm Ta0x, for our devices) is also expected to improve radiation hardness, as there is less room for charge trapping. Therefore, those wishing to produce very radiation-tolerant RRAM devices can probably achieve this by using a thin oxide that contains a high intrinsic concentration of oxygen vacancies. Our devices appear to be very tolerant of radiation effects, and would greatly increase the expected lifetime of a mission to Europa or another high-radiation target compared to flash memory devices. The similar radiation performance of vendor-fabricated devices is promising for adoption of RRAM devices as radiation-hardened memory devices for use in space. With continued commercial development of these devices, RRAM devices are strong candidates for next-generation memories that are inherently rad-hard.
The purpose of this memo is to analytically investigate the possible effects of thermal expansion on the electromechanical properties of the Sumida Components GmbH piezoelectric composite disk followed by experimental verification. Linear electromechanical, electrothermal, and thermomechanical constitutive law is assumed.
The Contraves Tower (Building 22-00) was built in 1960 as part of the initial expansion after the initial building at Tonopah Test Range (TTR). Located just west of the main road well to the south of the main Control Point (Area 3) at TTR, the tower was designed to hold a Contraves phototheodolite used in tracking and recording test units dropped from aircraft at the range. The tower was in steady use for the first decade of its existence, after which it was largely replaced by mobile Contraves units that could be placed at the stations as needed for particular tests. The Contraves Tower (Building 22-00) is a contributing element to the Sandia National Laboratories Tonopah Test Range Historic District. Building 22-00 supported TTR's role as an outdoor laboratory and was built in 1960 as part of the range's initial expansion to support increasing test demands. The building provided and represents a key tracking and data capture facility at TTR during its period of significance. The period of significance for the historic district is 1956-1989; 22-00 is a contributing element for 1960-1970.
We introduce the problem of scheduling observations on a constellation of remote sensors, to maximize the aggregate quality of the collections obtained. While automated tools exist to schedule remote sensors, they are often based on heuristic scheduling techniques, which typically fail to provide bounds on the quality of the resultant schedules. To address this issue, we first introduce a novel deterministic mixed-integer programming (MIP) model for scheduling a constellation of one to n satellites, which relies on extensive pre-computations associated with orbital propagators and sensor collection simulators to mitigate model size and complexity. Our MIP model captures realistic and complex constellation-target geometries, with solutions providing optimality guarantees. We then extend our base deterministic MIP model to obtain two-stage and three-stage stochastic MIP models that proactively schedule to maximize expected collection quality across a set of scenarios representing cloud cover uncertainty. Our experimental conclusions on instances of one and two satellites demonstrate that our stochastic MIP models yield significantly improved collection quality relative to our base deterministic MIP model. We further demonstrate that commercial off-the-shelf MIP solvers can produce provably optimal or near-optimal schedules from these models in time frames suitable for sensor operations.
Nuclear Instruments and Methods in Physics Research. Section A, Accelerators, Spectrometers, Detectors and Associated Equipment
Looker, Quinn M.; Aguirre, Brandon A.; Hoenk, M.E.; Jewell, A.D.; Sanchez, Marcos O.; Tierney, Brian D.
Here, silicon detectors are an essential measurement tool for Inertial Confinement Fusion and High-Energy-Density Physics Applications, where temporal response of the order of nanoseconds is essential. Soft X-rays (<1 keV), Ultraviolet light, and low-energy electrons (<10 keV) can provide essential information in diagnosing rapidly changing plasma conditions, but reducing the detector dead layer is essential to improving detector response for these shallowly absorbed particles. This paper details a study of silicon detector surface preparation methods such as ion implant parameters, and the addition of a quantum 2D superlattice, to produce fast detectors that are highly sensitive to shallowly absorbed radiation. Measurements of visible light quantum efficiency, electron responsivity, and pulsed x-ray response indicate that detectors with a 2-layer superlattice enjoy a significant benefit over equivalent detectors using an ion implant at the illuminated surface.
We disclose unprecedented synergistic bimetallic Ni/Ag and Ni/Cu catalysts for regioselective γ,δ-diarylation of unactivated alkenes in simple ketimines with aryl halides and arylzinc reagents. The bimetallic synergy, which generates cationic Ni(II) species during reaction, promotes migratory insertion and transmetalation steps and suppresses β-H elimination and cross-coupling, the major side reactions that cause serious problems during alkene difunctionalization. This diarylation reaction proceeds at remote locations to imines to afford, after simple H+ workup, diversely substituted γ,δ-diaryl ketones that are otherwise difficult to access readily with existing methods.
Here, the feasibility of Neumann series expansion of Maxwell’s equations in the electrostatic limit is investigated for potentially rapid and approximate subsurface imaging of geologic features proximal to metallic infrastructure in an oilfield environment. While generally useful for efficient modeling of mild conductivity perturbations in uncluttered settings, we raise the question of its suitability for situations, such as oilfield, where metallic artifacts are pervasive, and in some cases, in direct electrical contact with the conductivity perturbation on which the Neumann series is computed. Convergence of the Neumann series and its residual error are computed using the hierarchical finite element framework for a canonical oilfield model consisting of an “L” shaped, steel-cased well, energized by a steady state electrode, and penetrating a small set of mildly conducting fractures near the heel of the well. For a given node spacing h in the finite element mesh, we find that the Neumann series is ultimately convergent if the conductivity is small enough - a result consistent with previous presumptions on the necessity of small conductivity perturbations. However, we also demonstrate that the spectral radius of the Neumann series operator grows as ~ 1/h, thus suggesting that in the limit of the continuous problem h → 0, the Neumann series is intrinsically divergent for all conductivity perturbation, regardless of their smallness. The hierarchical finite element methodology itself is critically analyzed and shown to possess the h2 error convergence of traditional linear finite elements, thereby supporting the conclusion of an inescapably divergent Neumann series for this benchmark example. Application of the Neumann series to oilfield problems with metallic clutter should therefore be done with careful consideration to the coupling between infrastructure and geology. Here, the methods used here are demonstrably useful in such circumstances.
All future high-efficiency engines will have fuel directly sprayed into the engine cylinder. Engine developers agree that a major barrier to the rapid development and design of these high-efficiency, clean engines is the lack of accurate fuel spray computational fluid dynamic (CFD) models. The spray injection process largely determines the fuel-air mixture processes in the engine, which subsequently drives combustion and emissions in both direct-injection gasoline and diesel systems. More predictive spray combustion models will enable rapid design and optimization of future high-efficiency engines, providing more affordable vehicles and also saving fuel.
The DOE project for Co-Optimization of Fuels and Engines seeks to define both fuel properties and engine hardware to create cleaner and more fuel-efficient engines. Fuel spray technologies are central to this goal as the spray injection determines the combustible mixtures formed within the engine. Sprays are known to affect bum rate and efficiency, particulate formation and emissions, as well as temperature and engine knock sites. Computational fluid dynamic models must predict complicated interaction between plumes and vaporization to be useful as a design tool for industry. Changes in fuel properties are expected to affect fuel delivery. While Co-Optima fuels may be selected for chemical criteria, such as high octane number rating, an understanding of how the physical properties affect spray performance is necessary to optimize fuel delivery. Many of the selected Co-Optima fuels have properties that are different than standard gasoline, requiring investigations for their performance. A new continuous-flow spray chamber facility has been completed, offering capability to control the pressure and temperature of the gases at engine-relevant conditions at the time of injection as well as a massive increase in data throughput. Direct-injection multi-hole gasoline sprays for different Co-Optima fuels are investigated in this chamber.
We performed a systematic study of the threshold displacement energy (Ed) in metallic uranium as a function of both the recoil direction and temperature using Molecular Dynamics simulations. We developed a novel orientation sampling scheme that utilizes crystallographic symmetrical geodesic grids to select directions from the orientation fundamental zone to study the directional dependency. Additionally, we studied the temperature dependency by considering both the α-uranium phase, corresponding to the ground state for temperatures ranging from 0 K to 600 K, and the γ-uranium phase, corresponding to high-temperature state for temperatures above 900 K. In this study, we compared several definitions of the threshold energy: a direction-specific threshold displacement energy (Ed (θ,Φ)), an angle-averaged threshold energy ($E_d^{ave}$), a production probability threshold displacement energy ($E_d^{pp}$), and a defect count threshold displacement energy ($E_d^{dc}$). The direction-specific threshold displacement energies showed large angular anisotropy and variations in Ed results in accordance with crystallographic considerations. Specifically, preferred defect channeling directions were observed in the [120], [1$\bar{2}$0], [1$\bar{1}$1] directions for the α-uranium, and [001], [111] directions for the γ-uranium. The production probability threshold displacement energy ($E_d^{pp}$) is calculated as approximately 99.2659 eV at 10 K (α-U), 103.4980 eV at 300 K (α-U), 76.0915 eV at 600 K (α-U), and 42.9929 eV at 900 K (γ-U). With exception of those calculated at 10 K, threshold displacement energies decrease with increasing temperature. Analyses of the stable defect structures showed that the most commonly observed interstitial configuration in α-uranium consists of a ( 0 1 0 ) dumbbell-like interstitial; while in γ-uranium no preferential defect configuration could be identified due to thermally-induced lattice instabilities at the elevated temperatures.
The negative thermal expansion (NTE) material Zr2(WO4)(PO4)2 has been investigated for the first time within the framework of the density functional perturbation theory (DFPT). The structural, mechanical, and thermodynamic properties of this material have been predicted using the Perdew, Burke and Ernzerhof for solid (PBEsol) exchange-correlation functional, which showed superior accuracy over standard functionals in previous computational studies of the NTE material α-ZrW2O8. The bulk modulus calculated for Zr2(WO4)(PO4)2 using the Vinet equation of state at room temperature is K0 = 63.6 GPa, which is in close agreement with the experimental estimate of 61.3(8) at T = 296 K. The computed mean linear coefficient of thermal expansion is -3.1 × 10-6 K-1 in the temperature range ∼0-70 K, in line with the X-ray diffraction measurements. The mean Grüneisen parameter controlling the thermal expansion of Zr2(WO4)(PO4)2 is negative below 205 K, with a minimum of -2.1 at 10 K. The calculated standard molar heat capacity and entropy are CP0 = 287.6 and S0 = 321.9 J·mol-1·K-1, respectively. The results reported in this study demonstrate the accuracy of DFPT/PBEsol for assessing or predicting the relationship between structural and thermomechanical properties of NTE materials.
This report describes the results from a series of tests of surrogate pressurized water reactor (PWR) nuclear fuel assemblies in a rail cask during various modes of transportation and cask handling conducted between June and October 2017. The primary purpose of the tests was to measure strain and acceleration on surrogate fuel rods when the assemblies are subjected to normal conditions of transport (NCT) within the Equipos Nucleares, S.A. (ENSA) UNiversal (ENUN) 32P cask. Acceleration on the cask basket, the cask, the cask cradle, and the transport platforms were also measured. A summary of the test details, logistics and operations for performing the tests is included.
This report outlines a process for the deterministic calibration of MAMBA using the computational toolkit Dakota. The tools and processes for deterministic calibration have been built and are laid out in this report. While completing this milestone, issues emerged with MAMBA that resulted in delays. The consequences for these difficulties to the calibration process are briefly discussed. The report concludes with an outline of a path forward for Bayesian calibration. The Bayesian calibration will be performed next year. This process was laid out by Benjamin Collins, Robert Salko, and Adam Hetzler.
We provide a comprehensive overview of mixed integer programming formulations for the unit commitment problem (UC). UC formulations have been an especially active area of research over the past twelve years, due to their practical importance in power grid operations, and this paper serves as a capstone for this line of work. We additionally provide publicly available reference implementations of all formulations examined. We computationally test existing and novel UC formulations on a suite of instances drawn from both academic and real-world data sources. Driven by our computational experience from this and previous work, we contribute some additional formulations for both production upper bound and piecewise linear produc- tion costs. By composing new UC formulations using existing components found in the literature and new components introduced in this paper, we demonstrate that performance can be significantly improved – and in the process, we identify a new state-of-the-art UC formulation.
The laser damage thresholds of optical coatings can degrade over time due to a variety of factors, including contamination and aging. Optical coatings deposited using electron beam evaporation are particularly susceptible to degradation due to their porous structure. In a previous study, the laser damage thresholds of optical coatings were reduced by roughly a factor of two from 2013 to 2017. The coatings in question were high reflectors for 1054 nm that contained SiO2 and HfO2 and/or TiO2 layers, and they were stored in sealed PETG containers in a class 100 cleanroom with temperature control. At the time, it was not certain whether contamination or thin film aging effects were responsible for the reduced laser damage thresholds. Therefore, to better understand the role of contamination, the coatings were recleaned and the laser damage thresholds were measured again in 2018. Here, the results indicate that contamination played the most dominant role in reducing the laser damage thresholds of these optical coatings, even though they were stored in an environment that was presumed to be clean.
Imponenti, Luca; Albrecht, Kevin J.; Kharait, Rounak; Sanders, Michael D.; Jackson, Gregory S.
Redox cycles of doped calcium manganite perovskites (CaMnO3−δ) are studied for cost-effective thermochemical energy storage at temperatures up to 1000 °C for concentrating solar power and other applications. If the thermodynamics and kinetics for heat-driven reduction can be tailored for high temperatures and industrially accessible low O2 partial pressures (PO2⩾10-4 bar), perovskite redox cycles can offer high specific energy storage at temperatures much higher than state-of-the-art molten-salt subsystems. To this end, a range of A-site and B-site doped CaMnO3−δ were screened for their reducibility at 900 °C and PO2≈10-4 bar via thermogravimetric analysis. For compositions with high reducibility, notably A-site doped Ca1−xSrxMnO3−δ (x=0.05 and 0.10) and B-site doped CaCryMn1−yO3−δ (y=0.05 and 0.10), oxygen non-stoichiometry δ with respect to temperature and PO2 were measured and used to fit thermodynamic parameters of a two-reaction, point-defect model of the redox process for the two prominent crystalline phases (orthorhombic and cubic) that the perovskites occupy during the cycle. The fits compare favorably to differential scanning calorimetry measurements with the magnitude of the overall reduction enthalpies decreasing as the degree of reduction increases and the perovskites shift from orthorhombic to cubic crystalline phases. Based on thermodynamic limits, redox cycles of both Ca1−xSrxMnO3−δ compositions between air at 500 °C and PO2≈10-4 bar at 900 °C can store and release up to ≈700 kJ kg−1 with over 50% of the total energy stored as chemical energy. This is approximately 140 kJ kg−1 more chemical energy than the thermodynamic limits for CaCryMn1−yO3−δ compositions under the same cycle conditions. Approaching these thermodynamic limits for the specific energy storage of these redox cycles in a concentrating solar plant requires fast kinetics for perovskite reduction in the solar receiver and for reoxidation in the heat recovery reactor. Isothermal packed-bed redox cycling experiments of Ca1−xSrxMnO3−δ and CaCryMn1−yO3−δ compositions at temperatures up to 1000 °C show that reoxidation is fast compared to reduction. Thus, specific thermochemical energy storage is limited by residence times available for high-temperature reduction. The Sr-doped compositions approach higher fractions (≈90% or more) of the specific energy storage equilibrium limit after 300 s of reduction in the packed bed configuration above 800 °C and completely reoxidize in ⩽20 s in air. Non-isothermal cycling with heating from 500 °C to 900 °C in low PO2≈10-4 bar and subsequent reoxidation during cooling in air back to 500 °C demonstrate excellent chemical stability over 1000 cycles for all doped CaMnO3−δ compositions tested. The results suggest that these redox cycles may offer a viable energy storage subsystem with long-term stability for future concentrating solar plants and other high-temperature energy storage applications.
Hydrologic exchange is a critical mechanism that shapes hydrological and biogeochemical processes along a river corridor. Because of limitations in field accessibility, computational demand, and complexities of geomorphology and subsurface geology, full three-dimensional modelling studies to quantify hydrologic exchange fluxes (HEFs) have been limited mostly to local-scale applications. At reach scales, although surface flow conditions and subsurface physical properties are well-known factors that modulate hydrologic exchanges, quantitative measures that can describe the effects of these factors on the strength and direction of such exchanges do not exist. To address this issue, we developed a one-way coupled surface and subsurface water flow model using the commercial computational fluid dynamics (CFD) software STAR-CCM+ and applied it to simulate HEFs in a 7-km long reach along the main stem of the Columbia River in the United States. The model was validated against flow velocity measurements from an acoustic Doppler current profiler in the river, vertical HEFs estimated from a set of temperature profilers installed across the riverbed, and simulations from a reactive transport model. The validated model then was employed to systematically investigate how HEFs could be influenced by surface water fluid dynamics, subsurface structures, and hydrogeological properties. Our results suggest that reach-scale HEFs are dominated primarily by the thickness of the riverbed alluvium layer, and then by the alluvium permeability, the depth of the underlying impermeable layer, and the pressure boundary condition. Our results also elucidate the scale dependence of HEFs on fluid dynamics that can be captured only by three-dimensional CFD models. That is, while the net HEFs over the entire 7-km domain are not significantly influenced by surface water dynamics pressure, the dynamic pressure induced by fluid dynamics can lead to more than 15% in net HEFs for a river section of a few hundred metres.
Rempe, Susan R.; Ma, Piao; Cardenas, Alfredo E.; Chaudhari, Mangesh I.; Elber, Ron
Anthrax toxin consists of a cation channel and two protein factors. Translocation of the anthrax protein factors from endosomal to the cytosolic compartment is a complex process which utilizes the cation channel. An atomically detailed understanding of the function of the anthrax translocation machinery is incomplete. We report atomically detailed simulations of the lethal factor and channel mutants. Kinetic and thermodynamic properties of early events in the translocation process are computed within the Milestoning theory and algorithm. Several mutants of the channel illustrate that long-range electrostatic interactions provide the dominant driving force for translocation. No external energy input is required because the lower pH in the endosome relative to the cytosol drives the initial translocation process forward. Channel mutants with variable sizes cause smaller effects on translocation events relative to charge manipulations. Comparison with available experimental data is provided.
Nanoporous materials such as metal-organic frameworks (MOFs) have attractive properties for selective capture of chemical warfare agents (CWAs). For obvious reasons, most research on adsorption of CWAs is performed with simulant molecules rather than real agents. This paper examines how effectively common CWA simulants mimic the adsorption properties of sarin and soman. To this end, we perform molecular simulations in the dilute adsorption limit for four simulants [dimethyl methylphosphonate (DMMP), diethyl chlorophosphate (DCP), diisopropyl fluorophosphate, and dimethyl p-nitrophenyl phosphate (DMNP)] and sarin and soman in a set of 2969 MOFs with experimentally known crystal structures. To establish the robustness of the conclusions with respect to the force field used in these simulations, each system was examined with two independent force fields, a "generic" force field and a density functional theory (DFT)-derived force field we established based on extensive dispersion-corrected DFT calculations of adsorption in the well-known MOF UiO-66. Our results show that when judging the performance of adsorbents using the heat of adsorption, DCP and DMMP are the best simulants for the adsorption of sarin, while DMNP is the best simulant for soman. The adsorption properties of DCP or DMMP show a strong correlation with sarin over a range of MOFs, but the correlation between DMNP and soman is considerably weaker. Comparisons of results with both force fields indicate that our main conclusions are robust with respect to the force field used to define adsorbate-MOF interactions.
HKUST-1 or Cu3BTC2 (BTC = 1,3,5-benzenetricarboxylate) is a prototypical metal-organic framework (MOF) that holds a privileged position among MOFs for device applications, as it can be deposited as thin films on various substrates and surfaces. Recently, new potential applications in electronics have emerged for this material when HKUST-1 was demonstrated to become electrically conductive upon infiltration with 7,7,8,8-tetracyanoquinodimethane (TCNQ). However, the factors that control the morphology and reactivity of the thin films are unknown. Here, we present a study of the thin-film growth process on indium tin oxide and amorphous Si prior to infiltration. From the unusual bimodal, non-log-normal distribution of crystal domain sizes, we conclude that the nucleation of new layers of Cu3BTC2 is greatly enhanced by surface defects and thus difficult to control. We then show that these films can react with methanolic TCNQ solutions to form dense films of the coordination polymer Cu(TCNQ). This chemical conversion is accompanied by dramatic changes in surface morphology, from a surface dominated by truncated octahedra to randomly oriented thin platelets. The change in morphology suggests that the chemical reaction occurs in the liquid phase and is independent of the starting surface morphology. The chemical transformation is accompanied by 10 orders of magnitude change in electrical conductivity, from <10-11 S/cm for the parent Cu3BTC2 material to 10-1 S/cm for the resulting Cu(TCNQ) film. The conversion of Cu3BTC2 films, which can be grown and patterned on a variety of (nonplanar) substrates, to Cu(TCNQ) opens the door for the facile fabrication of more complex electronic devices.
Anders, Mark A.; Lenahan, Patrick M.; Edwards, Arthur H.; Schultz, Peter A.; Van Ginhoven, Renee M.
The performance of silicon carbide (SiC)-based metal-oxide-semiconductor field-effect transistors (MOSFETs) is greatly enhanced by a post-oxidation anneal in NO. These anneals greatly improve effective channel mobilities and substantially decrease interface trap densities. In this work, we investigate the effect of NO anneals on the interface density of states through density functional theory (DFT) calculations and electrically detected magnetic resonance (EDMR) measurements. EDMR measurements on 4H-silicon carbide (4H-SiC) MOSFETs indicate that NO annealing substantially reduces the density of near interface SiC silicon vacancy centers: it results in a 30-fold reduction in the EDMR amplitude. The anneal also alters post-NO anneal resonance line shapes significantly. EDMR measurements exclusively sensitive to interface traps with near midgap energy levels have line shapes relatively unaffected by NO anneals, whereas the measurements sensitive to defects with energy levels more broadly distributed in the 4H-SiC bandgap are significantly altered by the anneals. Using DFT, we show that the observed change in EDMR linewidth and the correlation with energy levels can be explained by nitrogen atoms introduced by the NO annealing substituting into nearby carbon sites of silicon vacancy defects.
Accurate and efficient constitutive modeling remains a cornerstone issue for solid mechanics analysis. Over the years, the LAMÉ advanced material model library has grown to address this challenge by implementing models capable of describing material systems spanning soft polymers to stiff ceramics including both isotropic and anisotropic responses. Inelastic behaviors including (visco)plasticity, damage, and fracture have all incorporated for use in various analyses. This multitude of options and flexibility, however, comes at the cost of many capabilities, features, and responses and the ensuing complexity in the resulting implementation. Therefore, to enhance confidence and enable the utilization of the LAMÉ library in application, this effort seeks to document and verify the various models in the LAMÉ library. Specifically, the broader strategy, organization, and interface of the library itself is first presented. The physical theory, numerical implementation, and user guide for a large set of models is then discussed. Importantly, a number of verification tests are performed with each model to not only have confidence in the model itself but also highlight some important response characteristics and features that may be of interest to end-users. Finally, in looking ahead to the future, approaches to add material models to this library and further expand the capabilities are presented.
Wang, Xiaowei; Cui, Xiaorui; Bhat, Abhishek; Savage, Donald E.; Reno, J.L.; Lagally, Max G.; Paiella, Roberto
Single-crystal semiconductor nanomembranes provide unique opportunities for basic studies and device applications of strain engineering by virtue of mechanical properties analogous to those of flexible polymeric materials. Here, we investigate the radiative properties of nanomembranes based on InGaAs (one of the standard active materials for infrared diode lasers) under external mechanical stress. Photoluminescence measurements show that, by varying the applied stress, the InGaAs bandgap energy can be red-shifted by over 250 nm, leading to efficient strain-tunable light emission across the same spectral range. These mechanically stressed nanomembranes could therefore form the basis for actively tunable semiconductor lasers featuring ultrawide tunability of the output wavelength.
Nanocrystalline metals offer significant improvements in structural performance over conventional alloys. However, their performance is limited by grain boundary instability and limited ductility. Solute segregation has been proposed as a stabilization mechanism, however the solute atoms can embrittle grain boundaries and further degrade the toughness. In the present study, we confirm the embrittling effect of solute segregation in Pt–Au alloys. However, more importantly, we show that inhomogeneous chemical segregation to the grain boundary can lead to a new toughening mechanism termed compositional crack arrest. Energy dissipation is facilitated by the formation of nanocrack networks formed when cracks arrested at regions of the grain boundaries that were starved in the embrittling element. This mechanism, in concert with triple junction crack arrest, provides pathways to optimize both thermal stability and energy dissipation. A combination of in situ tensile deformation experiments and molecular dynamics simulations elucidate both the embrittling and toughening processes that can occur as a function of solute content.
We study semiconductor hyperbolic metamaterials (SHMs) at the quantum limit experimentally using spectroscopic ellipsometry as well as theoretically using a new microscopic theory. The theory is a combination of microscopic density matrix approach for the material response and Green’s function approach for the propagating electric field. Our approach predicts absorptivity of the full multilayer system and for the first time allows the prediction of in-plane and out-of-plane dielectric functions for every individual layer constructing the SHM as well as effective dielectric functions that can be used to describe a homogenized SHM.
The ability to control the light-matter interaction with an external stimulus is a very active area of research since it creates exciting new opportunities for designing optoelectronic devices. Recently, plasmonic metasurfaces have proven to be suitable candidates for achieving a strong light-matter interaction with various types of optical transitions, including intersubband transitions (ISTs) in semiconductor quantum wells (QWs). For voltage modulation of the light-matter interaction, plasmonic metasurfaces coupled to ISTs offer unique advantages since the parameters determining the strength of the interaction can be independently engineered. In this work, we report a proof-of-concept demonstration of a new approach to voltage-tune the coupling between ISTs in QWs and a plasmonic metasurface. In contrast to previous approaches, the IST strength is here modified via control of the electron populations in QWs located in the near field of the metasurface. By turning on and off the ISTs in the semiconductor QWs, we observe a modulation of the optical response of the IST coupled metasurface due to modulation of the coupled light-matter states. Because of the electrostatic design, our device exhibits an extremely low leakage current of ∼6 pA at a maximum operating bias of +1 V and therefore very low power dissipation. Our approach provides a new direction for designing voltage-tunable metasurface-based optical modulators.
He, Xu; Li, Yankai; Sjoberg, Carl M.; Vuilleumier, David; Ding, Carl-Philipp; Liu, Fushui; Li, Xiangrong
A late-injection strategy is typically adopted in stratified-charge direct injection spark ignition (DISI) engines to improve combustion stability for lean operation, but this may induce wall wetting on the piston surface and result in high soot emissions. E30 fuel, i.e., gasoline with 30% ethanol, is a potential alternative fuel that can offer a high Research Octane Number. However, the relatively high ethanol content increases the heat of vaporization, potentially exacerbating wall-wetting issues in DISI engines. In this study, the Refractive Index Matching (RIM) technique is used to measure fuel wall films in the piston bowl. The RIM implementation uses a novel LED illumination, integrated in the piston assembly and providing side illumination of the piston-bowl window. This RIM diagnostics in combination with high-speed imaging was used to investigate the impact of coolant temperature on the characteristics of wall wetting and combustion in an optical DISI engine fueled with E30. The experiments reveal that the smoke emissions increase drastically from 0.068 FSN to 1.14 FSN when the coolant temperature is reduced from 90 °C to 45 °C. Consistent with this finding, natural flame luminosity imaging reveals elevated soot incandescence with a reduction of the coolant temperature, indicative of pool fires. Further, the RIM diagnostics show that a lower coolant temperature also leads to increased fuel film thickness, area, and volume, explaining the onset of pool fires and smoke.
Continuous surveillance of the night sky with ground-based optical sensors requires a number of sites distributed around the globe. Due to variable cloud cover, the number of sites required to guarantee nightly observation of all Geosynchronous Earth Orbit slots is greater than that simply required to provide partial coverage. Combining this consideration with the requirements for dark sky sites and adequate supporting infrastructure presents additional limitations on where ground- based telescopes can be located. The authors examine this problem and present results of an optimization approach that can both recommend sites and networks of sites, as well as provide insight into the utility of any individual geographic location.
Here we present the development of a Zeptocalorimeter. The motivation for designing and implementing such a device is driven, ultimately, by its anticipated exceptional sensitivity (10-21 J/K, at 2K). Such a device would be highly valuable in detecting minute quantities of mass for threat detection, studying fundamental phonon physics, and detecting energetic dissipation events at the attojoule level. To date, the most sensitive calorimeter demonstrated in the literature at 2K has been developed by the Roukes group at Caltech, where they achieved an addendum heat capacity of 10-15 J/K with a 1/1000 sensitivity to external stimuli. To obtain such a low value of heat capacity requires a very small thermal mass, and thus, one of the greatest challenges in this project is the fabrication of this device, which requires numerous precision nanofabrication techniques. Furthermore, the heat capacity measurement of this device, as performed from room temperature to cryogenic temperatures, is equally challenging, as the transient signals used to determine the platform's thermal time constant require careful attention to the mitigation of feedthrough capacitance and delicate amplifier offsets. In this report we describe in detail the fabrication process flow for developing the calorimeter, including the layout and device design for obtaining a single lumped RC thermal resistance and capacitance, so that the device can be used for quantitative measurements of nanoscale materials with a suitable thermal link. The measurement method and experimental setup are also given, where we explain the heater and thermometer calibration methods, the thermal resistance measurements, the transient measurements, and lastly the cryogenic setup with intermediate frequency cabling and the thermal sinking of those lines.
Photon-mediated interactions between quantum systems are essential for realizing quantum networks and scalable quantum information processing. We demonstrate such interactions between pairs of silicon-vacancy (SiV) color centers coupled to a diamond nanophotonic cavity. When the optical transitions of the two color centers are tuned into resonance, the coupling to the common cavity mode results in a coherent interaction between them, leading to spectrally resolved superradiant and subradiant states. We use the electronic spin degrees of freedom of the SiV centers to control these optically mediated interactions. Such controlled interactions will be crucial in developing cavity-mediated quantum gates between spin qubits and for realizing scalable quantum network nodes.
A computational fluid dynamics model of a 50 MWe falling particle receiver has been developed to evaluate the ability of the receiver concept to scale to intermediate sized systems while maintaining high thermal efficiencies. A compatible heliostat field for the receiver was generated using NREL's SolarPILOT, and this field was used to calculate the irradiance on the receiver at seventeen different dates and times throughout the year. The thermal efficiency of the receiver was evaluated at these seventeen different samples using the CFD model and found to vary from 83.0 - 86.8%. An annualized thermal efficiency was calculated from the samples to be 85.7%. A table was also generated that summarized this study along with other similar CFD studies on falling particle receivers over a wide ranges of scales.
Experiments for measuring the heat transfer coefficients and visualization of dense granular flows in rectangular vertical channels are reported. The experiments are directed at the development of a moving packed-bed heat exchanger to transfer thermal energy from solar-heated particles to drive a supercritical carbon dioxide (sCO2) power cycle. Particle-wall heat transfer coefficients are found to agree with Nusselt number correlations for plug flow in a parallel plate configuration. The plate spacing and particle properties in the prototype design result in experimentally measured particle-wall heat transfer coefficients of 200 W/m2-K at intermediate temperature and are expected to be higher at elevated temperature due to improved packed bed thermal conductivity. The high-temperature (600°C) visualization experiments indicate that uniform particle flow distribution through the vertical channels of a shell-and-plate heat exchanger can be achieved through a mass flow cone particle feeder. Uniform drawdown was experienced for both 77° and 72° feeder angles over a range of particle mass flow rates between 0.05 and 0.175 kg/s controlled by a slide gate to modulate the outlet flow cross-sectional area.
A computational fluid dynamics model of a 50 MWe falling particle receiver has been developed to evaluate the ability of the receiver concept to scale to intermediate sized systems while maintaining high thermal efficiencies. A compatible heliostat field for the receiver was generated using NREL's SolarPILOT, and this field was used to calculate the irradiance on the receiver at seventeen different dates and times throughout the year. The thermal efficiency of the receiver was evaluated at these seventeen different samples using the CFD model and found to vary from 83.0 - 86.8%. An annualized thermal efficiency was calculated from the samples to be 85.7%. A table was also generated that summarized this study along with other similar CFD studies on falling particle receivers over a wide ranges of scales.
The packing and flow of aspherical frictional particles are studied using discrete element simulations. Particles are superballs with shape |x|s+|y|s+|z|s=1 that varies from sphere (s=2) to cube (s=), constructed with an overlapping-sphere model. Both packing fraction, φ, and coordination number, z, decrease monotonically with microscopic friction μ, for all shapes. However, this decrease is more dramatic for larger s due to a reduction in the fraction of face-face contacts with increasing friction. For flowing grains, the dynamic friction μ - the ratio of shear to normal stresses - depends on shape, microscopic friction, and inertial number I. For all shapes, μ grows from its quasistatic value μ0 as (μ-μ0)=dIα, with different universal behavior for frictional and frictionless shapes. For frictionless shapes the exponent α≈0.5 and prefactor d≈5μ0 while for frictional shapes α≈1 and d varies only slightly. The results highlight that the flow exponents are universal and are consistent for all the shapes simulated here.
Very large molecular dynamics simulations with open ends between two solid adherends have been performed treating tensile deformation of coarse-grained, highly crosslinked polymer networks modeling epoxy systems. The open boundary and the presence of corners dramatically alter the fracture behavior. In contrast to systems with periodic boundaries, the failure strain decreases with increasing system size until a critical size is reached. This decrease greatly reduces the difference in the crack initiation strains between simulation and experiment. In the open geometry, the sides of the polymer network contract inward forming wedge shaped corners. The stress and strain are concentrated in the corners where the shear component is present and large. The nonuniformity of the strain results in accumulation of bond breaking in the corners and crack initiation there. Moreover, the corner strain is system size dependent, which results in a system size dependence of the failure strain.
This report describes the set up, execution, and some initial results from a series of wave tank tests of a model-scale wave energy converter (WEC) completed in May 2018 at the Navy's Maneuvering and Sea Keeping (MASK) basin. The purpose of these tests was to investigate the implementation and performance of a series of closed-loop WEC power take-off (PTO) controllers, intended to increase energy absorption/generation.
Very large molecular dynamics simulations with open ends between two solid adherends have been performed treating tensile deformation of coarse-grained, highly crosslinked polymer networks modeling epoxy systems. The open boundary and the presence of corners dramatically alter the fracture behavior. In contrast to systems with periodic boundaries, the failure strain decreases with increasing system size until a critical size is reached. This decrease greatly reduces the difference in the crack initiation strains between simulation and experiment. In the open geometry, the sides of the polymer network contract inward forming wedge shaped corners. The stress and strain are concentrated in the corners where the shear component is present and large. The nonuniformity of the strain results in accumulation of bond breaking in the corners and crack initiation there. Moreover, the corner strain is system size dependent, which results in a system size dependence of the failure strain.
Smartphones have shown promise as an enabling technology for portable and distributed point-of-care diagnostic tests. The CMOS camera sensor can be used for detecting optical signals, including fluorescence for applications such as isothermal nucleic acid amplification tests. However, such analysis is typically limited mostly to end point detection of single targets. Here we present a smartphone-based image analysis pipeline that utilizes the CIE xyY (chromaticity-luminance) color space to measure the luminance (in lieu of RGB intensities) of fluorescent signals arising from nucleic acid amplification targets, with a discrimination sensitivity (ratio between the positive to negative signals), which is an order of magnitude more than traditional RGB intensity based analysis. Furthermore, the chromaticity part of the analysis enables reliable multiplexed detection of different targets labeled with spectrally separated fluorophores. We apply this chromaticity-luminance formulation to simultaneously detect Zika and chikungunya viral RNA via end point RT-LAMP (Reverse transcription Loop-Mediated isothermal amplification). We also show real time LAMP detection of Neisseria gonorrhoeae samples down to a copy number of 3.5 copies per 10 μL of reaction volume in our smartphone-operated portable LAMP box. Our chromaticity-luminance analysis is readily adaptable to other types of multiplexed fluorescence measurements using a smartphone camera.
Scott, Ethan A.; Smith, Sean S.; Henry, Michael D.; Rost, Christina M.; Giri, Ashutosh; Gaskins, John T.; Fields, Shelby S.; Jaszewski, Samantha T.; Ihlefeld, Jon F.; Hopkins, Patrick E.
We report on the thermal resistances of thin films (20 nm) of hafnium zirconium oxide (Hf1-xZrxO2) with compositions ranging from 0 ≤ x ≤ 1. Measurements were made via time-domain thermoreflectance and analyzed to determine the effective thermal resistance of the films in addition to their associated thermal boundary resistances. We find effective thermal resistances ranging from 28.79 to 24.72 m2 K GW-1 for amorphous films, which decreased to 15.81 m2 K GW-1 upon crystallization. Furthermore, we analyze the heat capacity for two compositions, x = 0.5 and x = 0.7, of Hf1-xZrxO2 and find them to be 2.18 ± 0.56 and 2.64 ± 0.53 MJ m-3K-1, respectively.
Laminar natural gas flames are investigated at engine-relevant thermochemical conditions where the ignition delay time τ is short due to very high ambient temperatures and pressures. At these conditions, it is not possible to measure or calculate well-defined values for the laminar flame speed sl, laminar flame thickness δl, and laminar flame time scale due to the explosive thermochemical state. The corresponding reference values, sR, δR, and that account for the effects of autoignition, are numerically estimated to investigate the enhancement of flame propagation, and the competition with autoignition that arises under nominally autoignitive conditions (characterised here by the number τ/τR). Large values of τ/τR indicate that autoignition is unimportant, values near or below unity indicate that flame propagation is not possible, and intermediate values indicate that a combination of both flame propagation and autoignition may be important, depending upon factors such as device geometry, turbulence, stratification, et cetera. The reference quantities are presented for a wide range of temperatures, equivalence ratios, pressures, and hydrogen concentrations, which includes conditions relevant to stationary gas turbine reheat burners and boosted spark ignition engines. It is demonstrated that the transition from flame propagation to autoignition is only dependent on residence time, when the results are non-dimensionalised by the reference values. The temporal evolution of the reference values are also reported for a modelled boosted SI engine. It is shown that the nominally autoignitive conditions enhance flame propagation, which may be an ameliorating factor for the onset of engine knock. The calculations are performed using a recently-developed, detailed 177 species mechanism for C0–C3 chemistry that is derived from theoretical chemistry and is suitable for a wide range of thermochemical conditions as it is not tuned or optimised for a particular operating condition.
Ideal magnetohydrodynamics (MHD) has been a widely used theoretical model for studying fusion plasmas. However, as it is well known, MHD is not an entirely accurate physical model and, in some cases, can miss essential physics that is of interest. To remedy this, several improved MHD models have been proposed; these include Hall MHD and a recently developed extended-MHD model. For these models, it is important to understand the predicted plasma responses to infinitesimal perturbations; that is, their relevant wave dynamics. In this work, I derive the wave dispersion relations for ideal, Hall, and extended MHD models and compare them to those obtained using the two-fluid model for plasmas. It is shown that, for waves with frequencies below or close to the ion gyrofrequency, Hall MHD and extended MHD reproduce quite accurately the wave dispersion relations. However, as it is expected, at higher wave frequencies, all MHD models diverge from the results predicted using the two-fluid model.
We study connections between the alternating direction method of multipliers (ADMM), the classical method of multipliers (MM), and progressive hedging (PH). The connections are used to derive benchmark metrics and strategies to monitor and accelerate convergence and to help explain why ADMM and PH are capable of solving complex nonconvex NLPs. Specifically, we observe that ADMM is an inexact version of MM and approaches its performance when multiple coordination steps are performed. In addition, we use the observation that PH is a specialization of ADMM and borrow Lyapunov function and primal-dual feasibility metrics used in ADMM to explain why PH is capable of solving nonconvex NLPs. This analysis also highlights that specialized PH schemes can be derived to tackle a wider range of stochastic programs and even other problem classes. Our exposition is tutorial in nature and seeks to to motivate algorithmic improvements and new decomposition strategies
Reactivity-controlled compression ignition (RCCI) is a dual-fuel variant of low-temperature combustion that uses in-cylinder fuel stratification to control the rate of reactions occurring during combustion. Using fuels of varying reactivity (autoignition propensity), gradients of reactivity can be established within the charge, allowing for control over combustion phasing and duration for high efficiency while achieving low NOx and soot emissions. In practice, this is typically accomplished by premixing a low-reactivity fuel, such as gasoline, with early port or direct injection, and by direct injecting a high-reactivity fuel, such as diesel, at an intermediate timing before top dead center. Both the relative quantity and the timing of the injection(s) of high-reactivity fuel can be used to tailor the combustion process and thereby the efficiency and emissions under RCCI. While many combinations of high- and low-reactivity fuels have been successfully demonstrated to enable RCCI, there is a lack of fundamental understanding of what properties, chemical or physical, are most important or desirable for extending operation to both lower and higher loads and reducing emissions of unreacted fuel and CO. This is partly due to the fact that important variables such as temperature, equivalence ratio, and reactivity change simultaneously in both a local and a global sense with changes in the injection of the high-reactivity fuel. This study uses primary reference fuels iso-octane and n-heptane, which have similar physical properties but much different autoignition properties, to create both external and in-cylinder fuel blends that allow for the effects of reactivity stratification to be isolated and quantified. This study is part of a collaborative effort with researchers at Sandia National Laboratories who are investigating the same fuels and conditions of interest in an optical engine. This collaboration aims to improve our fundamental understanding of what fuel properties are required to further develop advanced combustion modes.
Fracture toughness of silicates is reduced in aqueous environments due to water-silica interactions at the crack tip. To investigate this effect, classical molecular dynamics simulations using the bond-order-based reactive force field (ReaxFF) were used to simulate silica fracture. The chemical and mechanical aspects were separated by simulating fracture in (a) a vacuum with dynamic loading, (b) an aqueous environment with dynamic loading, and (c) an aqueous environment with static subcritical mechanical loading to track silica dissolution. The addition of water to silica fracture reduced the silica fracture toughness by ~25%, a trend consistent with experimentally reported results. Analysis of Si─O bonds in the process zone and calculations of dissipation energy associated with fracture indicated that water relaxes the entire process zone and not just the surface. Additionally, the crack tip sharpens during fracture in water and an increased number of microscopic propagation events occur. This results in earlier fracture in systems with increasing mechanical loading in aqueous conditions, despite the lack of significant silica dissolution. Therefore, the threshold for Si─O bond breakage has been lowered in the presence of water and the reduction in fracture toughness is due to structural and energetic changes in the silica, rather than specific dissolution events.
Direct numerical simulations are performed to investigate the transient upstream flame propagation (flashback) through homogeneous and fuel-stratified hydrogen-air mixtures transported in fully developed turbulent channel flows. Results indicate that, for both cases, the flame maintains steady propagation against the bulk flow direction, and the global flame shape and the local flame characteristics are both affected by the occurrence of fuel stratification. Globally, the mean flame shape undergoes an abrupt change when the approaching reactants transition from an homogeneous to a stratified mixing configuration. A V-shaped flame surface, whose leading-edge is located in the near-wall region, characterizes the nonstratified, homogeneous mixture case, while a U-shaped flame surface, whose leading edge propagates upstream at the channel centerline, distinguishes the case with fuel stratification (fuel-lean in the near-wall region and fuel-rich away from the wall). The characteristic thickness, wrinkling, and displacement speed of the turbulent flame brush are subject to considerable changes across the channel due to the dependence of the turbulence and mixture properties on the distance from the channel walls. More specifically, the flame transitions from a moderately wrinkled, thin-flamelet combustion regime in the homogeneous mixture case to a strongly wrinkled flame brush more representative of a thickened-flame combustion regime in the near-wall region of the fuel-stratified case. The combustion regime may be related to the Karlovitz number, and it is shown that a nominal channel-flow Karlovitz number, Kainch, based on the wall-normal variation of canonical turbulence (tη=(ν/ϵ)1/2) and chemistry (tl=δl/Sl) timescales in fully developed channel flow, compares well with an effective Karlovitz number, Kaflch, extracted from the present DNS datasets using conditionally sampled values of tη and tl in the immediate vicinity of the flame (0.1
Knowledge of soot particle sizes is important for understanding soot formation and heat transfer in combustion environments. Soot primary particle sizes can be estimated by measuring the decay of time-resolved laser-induced incandescence (TiRe-LII) signals. Existing methods for making planar TiRe-LII measurements require either multiple cameras or time-gate sweeping with multiple laser pulses, making these techniques difficult to apply in turbulent or unsteady combustion environments. Here, we report a technique for planar soot particle sizing using a single high-sensitivity, ultra-high-speed 10 MHz camera with a 50 ns gate and no intensifier. With this method, we demonstrate measurements of background flame luminosity, prompt LII, and TiRe-LII decay signals for particle sizing in a single laser shot. The particle sizing technique is first validated in a laminar non-premixed ethylene flame. Then, the method is applied to measurements in a turbulent ethylene jet flame.
During the trials during November 2016 at the HERMES III facility, a number of sensors were fielded to measure the free fields and currents coupled to aerial and buried cables. Here, we report on the work done to compensate, correct, and analyze these signals. Average results are presented for selected sets of sensors and preliminary analyses are provided of the time and frequency domain signals. Electric fields were typically on the order of 10 kV/m, magnetic fields were approximately 10 AT, and currents were around 10 A. Several opportunities for improvement are identified including quantification of radiation effects on sensors, higher accuracy compensation techniques, increased sensitivity in differential sensor measurements, and exploration of the use of I-dots in conductivity calculations.
A suite of coupled computational models for simulating the radiation, plasma, and electromagnetic (EM) environment in the High-Energy Radiation Megavolt Electron Source (HERMES) courtyard has been developed. In principle, this provides a predictive forward-simulation capability based solely on measured upstream anode and cathode current waveforms in the Magnetically Insulated Transmission Line (MITL). First, 2D R-Z ElectroMagnetic Particle-in-Cell (EM-PIC) simulations model the MITL and diode to compute a history of all electrons incident on the converter. Next, radiation transport simulations use these electrons as a source to compute the time-dependent dose rate and volumetric electron production in the courtyard. Finally, the radiation transport output is used as sources for EM-PIC simulations of the courtyard to com- pute electromagnetic responses. This suite has been applied to the November 2016 trials, shots 10268-10313. Modeling and experiment differ in significant ways. This is just the first iteration of a long process to improve the agreement, as outlined in the summary.
Diesel engines remain a cost-effective, efficient, powerful propulsion source for many light- and medium-duty vehicle applications. Modest efficiency improvements in these engines can eliminate millions of tons of CO2 emissions per year, but these improvements will require improved understanding of how diesel combustion chamber geometry influences mixture preparation, combustion, and pollutant formation processes. The research focus for this performance period is to provide insight into spray-wall interactions in stepped-lip combustion chambers. These interactions are believed to promote the formation of recirculating flow structures that improve thermal efficiency and reduce soot emissions, but these benefits are only fully realized for late main injection timings. A detailed mechanistic understanding of these processes can lead to cleaner, more efficient combustion chamber designs. This project will provide scientific understanding needed to design, optimize, and calibrate the next generations of light- and medium-duty diesel engines that comply with increasingly stringent pollutant emission regulations while achieving thermal efficiencies approaching 50%.