Publications

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Photosystem I (PSI) is the dominant photosystem in cyanobacteria and it plays a pivotal role in cyanobacterial metabolism. Despite its biological importance, the native organization of PSI in cyanobacterial thylakoid membranes is poorly understood. Here, we use atomic force microscopy (AFM) to show that ordered, extensive macromolecular arrays of PSI complexes are present in thylakoids from Thermosynechococcus elongatus, Synechococcus sp PCC 7002, and Synechocystis sp PCC 6803. Hyperspectral confocal fluorescence microscopy and three-dimensional structured illumination microscopy of Synechocystis sp PCC 6803 cells visualize PSI domains within the context of the complete thylakoid system. Crystallographic and AFM data were used to build a structural model of a membrane landscape comprising 96 PSI trimers and 27,648 chlorophyll a molecules. Rather than facilitating intertrimer energy transfer, the close associations between PSI primarily maximize packing efficiency; short-range interactions with Complex I and cytochrome b6f are excluded from these regions of the membrane, so PSI turnover is sustained by long-distance diffusion of the electron donors at the membrane surface. Elsewhere, PSI-photosystem II contact zones provide sites for docking phycobilisomes and the formation of megacomplexes. PSI-enriched domains in cyanobacteria might foreshadow the partitioning of PSI into stromal lamellae in plants, similarly sustained by long-distance diffusion of electron carriers.

In petascale systems with a million CPU cores, scalable and consistent I/O performance is becoming increasingly difficult to sustain mainly because of I/O variability. The I/O variability is caused by concurrently running processes/jobs competing for I/O or a RAID rebuild when a disk drive fails. We present a mechanism that stripes across a selected subset of I/O nodes with the lightest workload at runtime to achieve the highest I/O bandwidth available in the system. In this paper, we propose a probing mechanism to enable application-level dynamic file striping to mitigate I/O variability. We implement the proposed mechanism in the high-level I/O library that enables memory-to-file data layout transformation and allows transparent file partitioning using subfiling. Subfiling is a technique that partitions data into a set of files of smaller size and manages file access to them, making data to be treated as a single, normal file to users. We demonstrate that our bandwidth probing mechanism can successfully identify temporally slower I/O nodes without noticeable runtime overhead. Experimental results on NERSC’s systems also show that our approach isolates I/O variability effectively on shared systems and improves overall collective I/O performance with less variation.

Here, the ubiquity of computer processing power has enabled new imaging architectures that significantly depart from traditional imaging devices. Imaging systems with deeply enmeshed algorithmic elements are known as computational imaging systems, and can take unconventional physical forms compared to photographic systems. We report on the development and evaluation of a lensless imaging system utilizing an additively manufactured transparent optical element capable of producing image reconstructions after a calibration process. A generalized metric for image quality is presented and used to evaluate system performance as a function of total samples used to calibrate and test.

The purpose of this paper is to provide an overview of modern computational techniques for gas-liquid systems as they are found in liquid fuel atomization applications. Fuel atomization – the generation of ligaments and droplets from the bulk of liquid injection – offers several modeling challenges: a localized surface tension force, depending on the accurate evaluation of interface curvature; drastic topology changes, which complicate interface advection and introduce local length scales; and separation of phases that have substantially different physical properties. The techniques presented in this review specifically target the gas-liquid interface and couple its evolution in time with the equations of multiphase fluid dynamics. Recent algorithmic advances in this area are discussed first, including new methods that improve conservation properties and deal with very large density ratios and compressibility effects. This part is followed by a discussion on the issue of convergence in simulations with topology changes (i.e., surface pinch-off) and on the viewpoint offered by atomistic and statistical modeling. State-of the-art simulations for various types of fuel injectors are presented next, with particular attention to numerical convergence and to the inclusion of realistic inlet boundary conditions. The review is concluded by the discussion of some of the challenges that still remains in this field.

For factoring an integer N, the complexity of the General Number Field Sieve (GNFS) is explored.

Exploding Bridgewire (EBW) Detonators and Exploding Foil Initiators (EFI's, e.g. Slappers) have unique current and voltage characteristics marked by a large voltage spike and an inflection point in the current. Mathematically, it is shown that the voltage peak and the current inflection point must align in time. Models concur with the math and show voltage peaks occurring at the same point in time as the inflection point. Circuit analysis is performed to demonstrate why the voltage peak and current inflection point will almost never align in time for an experiment. To correctly analyze exploding metal behavior, the current inflection point and voltage peak must be manually aligned in time. These conclusions apply to single detonators where current and voltage is measured on those detonators. In multi-detonator systems, the conclusions herein apply only for cases where current and voltage are obtained for each detonator individually. The conclusions will begin to break down as measurements become combined.

The goal of the DOE OE ESS Safety Roadmap is to foster confidence in the safety and reliability of energy storage systems.

Various forms are provided for Disposal requests 2016063 and 2016322 related to radiation protection.

The outputs available in the xLPR Version 2.0 code can be analyzed using statistical techniques that have been developed to compare sampling scheme selection, identify inputs for importance sampling, and assess result convergence and uncertainty. These techniques were developed and piloted for both the xLPR Scenario Analysis (SA) Report and the xLPR Sensitivity Analysis Template. This document provides a walk-through of the post-processing R code that was used to generate the results and figures presented in these documents. This page intentionally left blank.

We have performed a series of ten planar impact experiments on six different materials, including certain reactive powders and two inert materials, using Sandia's 89 - mm powder gun at the STAR facility. Time - resolved particle - velocity histories were determined during each of the experiments from one or more VISAR measurements. We have analyzed the results of these measurements 1) by using jump conditions to determine shock and first reshock states and 2) by comparing measured particle velocity histories to synthetic histories predicted by one - dimensional computational analyses using the CTH shock physics code with various models for inert and reactive materials . These comparisons are consistent with the conclusion for these particular reactive powders, that for the duration of shock loading either 1) there is insignificant reaction or 2) the products of any reaction are indistinguishable from the reactants under the experimental conditions. Shock and reshock states were extracted for shock pressures between 5 and 40 GPa. Densities were at or greater than the theoretical maximum zero - pressure density of the starting mixture. This result would be expected if there were no reaction or negligible reaction for the first two shock states. Two experiments were performed on one reactive powder in a "ring - down " geometry to look for evidence of vapor production on pressure release. In both cases, the measured velocity continued to increase slowly over a period of microseconds for the du ration of the experiment. This observation suggests that vapor is produced along the release path, but information about the mechanism for vapor production cannot be extracted from these data. While it is possible that vapor is produced by a shock - induced reaction involving more than one of the original constituents, a simpler interpretation is that the vapor is made up of products of shock - induced decomposition reactions and/or simple vaporization of the constituents as would be expected to take place under the conditions of these experiments. Other sources of vapor could be water adsorbed on grain surfaces and air originally in the voids. Thus it is not necessary to invoke significant recombination reactions to explain the data. However, in the absence of ring - down control experiments, the possibility remains open. These conclusions are different from those of previous workers, but reassessment of a subset of the earlier data yields results consistent with the present work, i.e., the shock compression data do not provide evidence for strong exothermic reactions.

This report details the effect of antenna loading on the interior near - field response of a resonating cylindrical cavity characterized by a leaky aperture. We find a large field variation within the cavity when a long antenna is introduced within the interior and the antenna load is varied from 0 to 50 Ohms. We also find the effect of absorption losses to be negligible. In order to accurately characterize the coupling into the cavity, a non - perturbing sensor (such as a monopole) is recommended. With this approach, the interior field distribution and peak levels characterizing the cavity will be fairly well preserved. In addition to studying the impact of antenna loading on the interior near - field response, the resonant frequencies for the cylindrical structure perturbed by a subwavelength aperture are found to be well estimated by analytical computations.

Several active areas of research in novel energy storage technologies, including three-dimensional solid state batteries and passivation coatings for reactive battery electrode components, require conformal solid state electrolytes. We describe an atypical atomic layer deposition (ALD) process for a member of the lithium phosphorus oxynitride (LiPON) family, which is employed as a thin film lithium-conducting solid electrolyte. The reaction between lithium tert-butoxide (LiOtBu) and diethyl phosphoramidate (DEPA) produces conformal, ionically conductive thin films with a stoichiometry close to Li2PO2N between 250 and 300 °C. Unusually, the P/N ratio of the films is always 1, indicative of a particular polymorph of LiPON that closely resembles a polyphosphazene. Films grown at 300 °C have an ionic conductivity of (6.51 ± 0.36) × 10-7 S/cm at 35 °C and are functionally electrochemically stable in the window from 0 to 5.3 V versus Li/Li+. We demonstrate the viability of the ALD-grown electrolyte by integrating it into full solid state batteries, including thin film devices using LiCoO2 as the cathode and Si as the anode operating at up to 1 mA/cm2. The high quality of the ALD growth process allows pinhole-free deposition even on rough crystalline surfaces, and we demonstrate the successful fabrication and operation of thin film batteries with ultrathin (<100 nm) solid state electrolytes. Finally, we show an additional application of the moderate-temperature ALD process by demonstrating a flexible solid state battery fabricated on a polymer substrate.

This document contains release information for the Sierra product. These changes are for the 4.44 Sierra release.

The groundwater flow system in the Culebra Dolomite Member (Culebra) of the Permian Rustler Formation is a potential radionuclide release pathway from the Waste Isolation Pilot Plant (WIPP), the only deep geological repository for transuranic waste in the United States. We did not expect that early conceptual models of the Culebra, groundwater levels would fluctuate markedly, except in response to long-term climatic changes, with response times on the order of hundreds to thousands of years. Recent groundwater pressures measured in monitoring wells record more than 25 m of drawdown. The fluctuations are attributed to pumping activities at a privately-owned well that may be associated with the demand of the Permian Basin hydrocarbon industry for water. Furthermore, the unprecedented magnitude of drawdown provides an opportunity to quantitatively assess the influence of unplanned anthropogenic forcings near the WIPP. Spatially variable realizations of Culebra saturated hydraulic conductivity and storativity were used to develop groundwater flow models to estimate a pumping rate for the private well and investigate its effect on advective transport. Simulated drawdown shows reasonable agreement with observations (average Model Efficiency coefficient = 0.7). Steepened hydraulic gradients associated with the pumping reduce estimates of conservative particle travel times across the domain by one-half and shift the intersection of the average particle track with the compliance boundary by more than two kilometers. Finally, the value of the transient simulations conducted for this study lie in their ability to (i) improve understanding of the Culebra groundwater flow system and (ii) challenge the notion of time-invariant land use in the vicinity of the WIPP.

Dynamic control of a laser’s output polarization state is desirable for applications in polarization sensitive imaging, spectroscopy, and ellipsometry. Using external elements to control the polarization state is a common approach. Less common and more challenging is directly switching the polarization state of a laser, which, however, has the potential to provide high switching speeds, compactness, and power efficiency. Here, we demonstrate a new approach to achieve direct and electrically controlled polarization switching of a semiconductor laser. This is enabled by integrating a polarization-sensitive metasurface with a semiconductor gain medium to selectively amplify a cavity mode with the designed polarization state, therefore leading to an output in the designed polarization. Here, the demonstration is for a terahertz quantum-cascade laser, which exhibits electrically controlled switching between two linear polarizations separated by 80°, while maintaining an excellent beam with a narrow divergence of ∼3° × 3° and a singlemode operation fixed at ∼3.4 THz, combined with a peak power as high as 93 mW at a temperature of 77 K. The polarization-sensitive metasurface is composed of two interleaved arrays of surface-emitting antennas, all of which are loaded with quantum-cascade gain materials. Each array is designed to resonantly interact with one specific polarization; when electrical bias is selectively applied to the gain material in one array, selective amplification of one polarization occurs. The amplifying metasurface is used along with an output coupler reflector to build a vertical-external-cavity surface-emitting laser whose output polarization state can be switched solely electrically. This work demonstrates the potential of exploiting amplifying polarization-sensitive metasurfaces to create lasers with desirable polarization states—a concept which is applicable beyond the terahertz and can potentially be applied to shorter wavelengths.

The effect of differential molecular diffusion (DMD) in turbulent non-premixed flames is studied by examining two previously reported DNS of temporally evolving planar jet flames, one with CO/H2 as the fuel and the other with C2H4 as the fuel. The effect of DMD in the CO/H2 DNS flames in which H2 is part of fuel is found to behave similar to laminar flamelet, while in the C2H4 DNS flames in which H2 is not present in the fuel it is similar to laminar flamelet in early stages but becomes different from laminar flamelet later. The scaling of the effect of DMD with respect to the Reynolds number Re is investigated in the CO/H2 DNS flames, and an evident power law scaling (∼Re−a with a a positive constant) is observed. The scaling of the effect of DMD with respect to the Damköhler number Da is explored in both laminar counter-flow jet C2H4 diffusion flames and the C2H4 DNS flames. A power law scaling (∼Daa with a a positive constant) is clearly demonstrated for C2H4 nonpremixed flames.

Hole transport experiments were performed on a gated double quantum dot device defined in a p-GaAs/AlGaAs heterostructure with a single hole occupancy in each dot. The charging diagram of the device was mapped out using charge detection confirming that the single hole limit is reached. In that limit, a detailed study of the two-hole spin system was performed using high bias magnetotransport spectroscopy. In contrast to electron systems, the hole spin was found not to be conserved during interdot resonant tunneling. This allows one to fully map out the two-hole energy spectrum as a function of the magnitude and the direction of the external magnetic field. The heavy-hole g factor was extracted and shown to be strongly anisotropic, with a value of 1.45 for a perpendicular field and close to zero for an in-plane field as required for hybridizing schemes between spin and photonic quantum platforms.

Surface energies of silicates influence crack propagation during brittle fracture and decrease with surface relaxation caused by annealing and hydroxylation. Molecular-level simulations are particularly suited for the investigation of surface processes. In this work, classical MD simulations of silica surfaces are performed with two force fields (ClayFF and ReaxFF) to investigate the effect of force field reactivity on surface structure and energy as a function of surface hydroxylation. An unhydroxylated fracture surface energy of 5.1 J/m2 is calculated with the ClayFF force field, and 2.0 J/m2 is calculated for the ReaxFF force field. The ClayFF surface energies are consistent with the experimental results from double cantilever beam fracture tests (4.5 J/m2), whereas ReaxFF underestimated these surface energies. Surface relaxation via annealing and hydroxylation was performed by creating a low-energy equilibrium surface. Annealing condensed neighboring siloxane bonds increased the surface connectivity, and decreased the surface energies by 0.2 J/m2 for ClayFF and 0.8 J/m2 for ReaxFF. Posthydroxylation surface energies decreased further to 4.6 J/m2 with the ClayFF force field and to 0.2 J/m2 with the ReaxFF force field. Experimental equilibrium surface energies are ∼0.35 J/m2, consistent with the ReaxFF force field. Although neither force field was capable of replicating both the fracture and equilibrium surface energies reported from experiment, each was consistent with one of these conditions. Therefore, future computational investigations that rely on accurate surface energy values should consider the surface state of the system and select the appropriate force field.

In this study, quantifying simulation uncertainties is a critical component of rigorous predictive simulation. A key component of this is forward propagation of uncertainties in simulation input data to output quantities of interest. Typical approaches involve repeated sampling of the simulation over the uncertain input data, and can require numerous samples when accurately propagating uncertainties from large numbers of sources. Often simulation processes from sample to sample are similar and much of the data generated from each sample evaluation could be reused. We explore a new method for implementing sampling methods that simultaneously propagates groups of samples together in an embedded fashion, which we call embedded ensemble propagation. We show how this approach takes advantage of properties of modern computer architectures to improve performance by enabling reuse between samples, reducing memory bandwidth requirements, improving memory access patterns, improving opportunities for fine-grained parallelization, and reducing communication costs. We describe a software technique for implementing embedded ensemble propagation based on the use of C++ templates and describe its integration with various scientific computing libraries within Trilinos. We demonstrate improved performance, portability and scalability for the approach applied to the simulation of partial differential equations on a variety of CPU, GPU, and accelerator architectures, including up to 131,072 cores on a Cray XK7 (Titan).

We demonstrate matter-wave interference in a warm vapor of rubidium atoms. Established approaches to light-pulse atom interferometry rely on laser cooling to concentrate a large ensemble of atoms into a velocity class resonant with the atom optical light pulse. In our experiment, we show that clear interference signals may be obtained without laser cooling. This effect relies on the Doppler selectivity of the atom interferometer resonance. This interferometer may be configured to measure accelerations, and we demonstrate that multiple interferometers may be operated simultaneously by addressing multiple velocity classes.

We present selected results from a series of Open Stack thermal battery tests performed in FY14 and FY15 and discuss our findings. These tests were meant to provide validation data for the comprehensive thermal battery simulation tools currently under development in Sierra/Aria under known conditions compared with as-manufactured batteries. We are able to satisfy this original objective in the present study for some test conditions. Measurements from each test include: nominal stack pressure (axial stress) vs. time in the cold state and during battery ignition, battery voltage vs. time against a prescribed current draw with periodic pulses, and images transverse to the battery axis from which cell displacements are computed. Six battery configurations were evaluated: 3, 5, and 10 cell stacks sandwiched between 4 layers of the materials used for axial thermal insulation, either Fiberfrax Board or MinK. In addition to the results from 3, 5, and 10 cell stacks with either in-line Fiberfrax Board or MinK insulation, a series of cell-free “control” tests were performed that show the inherent settling and stress relaxation based on the interaction between the insulation and heat pellets alone.

Using metalorganic vapor phase epitaxy, a comprehensive study of BxGa1−xN growth on GaN and AlN templates is described. BGaN growth at high-temperature and high-pressure results in rough surfaces and poor boron incorporation efficiency, while growth at low-temperature and low-pressure (750–900 °C and 20 Torr) using nitrogen carrier gas results in improved surface morphology and boron incorporation up to ~7.4% as determined by nuclear reaction analysis. However, further structural analysis by transmission electron microscopy and x-ray pole figures points to severe degradation of the high boron composition films, into a twinned cubic structure with a high density of stacking faults and little or no room temperature photoluminescence emission. Films with <1% triethylboron (TEB) flow show more intense, narrower x-ray diffraction peaks, near-band-edge photoluminescence emission at ~362 nm, and primarily wurtzite-phase structure in the x-ray pole figures. For films with >1% TEB flow, the crystal structure becomes dominated by the cubic phase. Only when the TEB flow is zero (pure GaN), does the cubic phase entirely disappear from the x-ray pole figure, suggesting that under these growth conditions even very low boron compositions lead to mixed crystalline phases.

Computational singular perturbation (CSP) is a useful method for analysis, reduction, and time integration of stiff ordinary differential equation systems. It has found dominant utility, in particular, in chemical reaction systems with a large range of time scales at continuum and deterministic level. On the other hand, CSP is not directly applicable to chemical reaction systems at micro or meso-scale, where stochasticity plays an non-negligible role and thus has to be taken into account. In this work we develop a novel stochastic computational singular perturbation (SCSP) analysis and time integration framework, and associated algorithm, that can be used to not only construct accurately and efficiently the numerical solutions to stiff stochastic chemical reaction systems, but also analyze the dynamics of the reduced stochastic reaction systems. The algorithm is illustrated by an application to a benchmark stochastic differential equation model, and numerical experiments are carried out to demonstrate the effectiveness of the construction.

Growth rates and alloy composition of AlGaN grown by MOVPE is often very temperature dependent due to the presence of gas-phase parasitic chemical processes. These processes make wafer temperature measurement highly important, but in fact such measurements are very difficult because of substrate transparency in the near-IR (~900 nm) where conventional pyrometers detect radiation. The transparency problem can be solved by using a mid-IR pyrometer operating at a wavelength (~7500 nm) where sapphire is opaque. We employ a mid-IR pyrometer to measure the sapphire wafer temperature and simultaneously a near-IR pyrometer to measure wafer pocket temperature, while varying reactor pressure in both a N2 and H2 ambient. Near 1300 °C, as the reactor pressure is lowered from 300 Torr to 10 Torr the wafer temperature drops dramatically, and the ∆T between the pocket and wafer increases from ~20 °C to ~250 °C. Without the mid-IR pyrometer the large wafer temperature change with pressure would not have been noted. In order to explain this behavior we have developed a quasi-2D thermal model that includes a proper accounting of the pressure-dependent thermal contact resistance, and also accounts for sapphire optical transmission. The model and experimental results demonstrate that at most growth conditions the majority of the heat is transported from the wafer pocket to the wafer via gas conduction, in the free molecular flow limit. In this limit gas conductivity is independent of gap size but first order in pressure, and can quantitatively explain results from 20 to 300 Torr. Further analysis yields a measure of the thermal accommodation coefficients; α(H2) =0.23, α(N2) =0.50, which are in the range typically measured.

The development of on-board sensors for emissions monitoring is necessary for continuous monitoring of the performance of catalytic systems in automobiles. We have fabricated mixed potential electrochemical gas sensing devices with Pt, La_0.8Sr_0.2CrO₃ (LSCO), and Au/Pd alloy electrodes and a porous yttria-stabilized zirconia electrolyte. The three-electrode design takes advantage of the preferential selectivity of the Pt + Au/Pd and Pt + LSCO pairs towards different species of gases and has additional tunable selectivity achieved by applying a current bias to the latter pair. Voltages were recorded in single, binary, and ternary gas streams of NO, NO₂, C₃H₈, and CO. We have also trained artificial neural networks to examine the voltage output from sensors in biased and unbiased modes to both identify which single test gas or binary mixture of two test gases is present in a gas stream as well as extract concentration values. We were then able to identify single and binary mixtures of these gases with accuracy of at least 98%. For determining concentration, the peak in the error distribution for binary mixtures was 5% and 80% of test data fell under <12% error. The sensor stability was also evaluated over the course of over 100 days and the ability to retrain ANNs with a small dataset was demonstrated.

This document describes the theoretical foundation of thermal analysis in Sierra Mechanics. The SIERRA Multimechanics Module: Aria, henceforth referred to as Aria for brevity, was developed at Sandia National Laboratories under the ASC program, and approximates linear and nonlinear continuum models of heat transfer. Aria uses the SIERRA Framework, which provides data management services commonly required by computational mechanics software, and facilitates the development of coupled, multi-mechanics applications for massively parallel computers. The mathematical models in Aria are based heavily on those of COYOTE, a well-established thermal analysis program that was also developed at Sandia and its ASC code predecessor, Calore. Aria, Calore and COYOTE share a significant body of numerical methods, which are described in detail by Reddy and Gartling. Throughout this document, the terms software and implementation are synonymous with the Aria thermal-fluid analysis computer program.

SIERRA/Aero is a two and three dimensional, node-centered, edge-based finite volume code that approximates the compressible Navier-Stokes equations on unstructured meshes. It is applicable to inviscid and high Reynolds number laminar and turbulent flows. Currently, two classes of turbulence models are provided: Reynolds Averaged Navier-Stokes (RANS) and hybrid methods such as Detached Eddy Simulation (DES). Large Eddy Simulation (LES) models are currently under development. The gas may be modeled either as ideal, or as a non-equilibrium, chemically reacting mixture of ideal gases. This document describes the mathematical models contained in the code, as well as certain implementation details. First, the governing equations are presented, followed by a description of the spatial discretization. Next, the time discretization is described, and finally the boundary conditions. Throughout the document, SIERRA/ Aero is referred to simply as Aero for brevity.

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

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

Aria is a Galerkin finite element based program for solving coupled-physics problems described by systems of PDEs and is capable of solving nonlinear, implicit, transient and direct-to-steady state problems in two and three dimensions on parallel architectures. The suite of physics currently supported by Aria includes thermal energy transport, species transport, and electrostatics as well as generalized scalar, vector and tensor transport equations. Additionally, Aria includes support for manufacturing process flows via the incompressible Navier-Stokes equations specialized to a low Reynolds number ( %3C 1 ) regime. Enhanced modeling support of manufacturing processing is made possible through use of either arbitrary Lagrangian- Eulerian (ALE) and level set based free and moving boundary tracking in conjunction with quasi-static nonlinear elastic solid mechanics for mesh control. Coupled physics problems are solved in several ways including fully-coupled Newton's method with analytic or numerical sensitivities, fully-coupled Newton- Krylov methods and a loosely-coupled nonlinear iteration about subsets of the system that are solved using combinations of the aforementioned methods. Error estimation, uniform and dynamic h -adaptivity and dynamic load balancing are some of Aria's more advanced capabilities. Aria is based upon the Sierra Framework.

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

A longstanding challenge for terahertz quantum-cascade (QC) lasers is achieving both a high power and high-quality beam pattern, this is due in part due to their use of sub-wavelength metallic waveguides. Recently, the vertical-external-cavity surface-emitting laser (VECSEL) concept was demonstrated for the first time in the terahertz range and for a QC-laser. This is enabled by the development of an amplifying metasurface reflector capable of coupling incident free-space THz radiation to the QC-laser material such that it is amplified and re-radiated. The THz metasurface QC-VECSEL initiates a new approach for making QC-lasers with high power and excellent beam pattern. Furthermore, the ability to engineer the electromagnetic phase, amplitude, and polarization response of the metasurface enables lasers with new functionality. Our article provides an overview of the fundamental theory, design considerations, and recent results for high-performance THz QC-VECSELs.

Alloyed and compound contacts between metal and semiconductor transistor channels enable self-aligned gate processes which play a significant role in transistor scaling. At nanoscale dimensions and for nanowire channels, prior experiments focused on reactions along the channel length, but the early stage of reaction in their cross sections remains unknown. Here, we report on the dynamics of the solid-state reaction between metal (Ni) and semiconductor (In0.53Ga0.47As), along the cross-section of nanowires that are 15 nm in width. Unlike planar structures where crystalline nickelide readily forms at conventional, low alloying temperatures, nanowires exhibit a solid-state amorphization step that can undergo a crystal regrowth step at elevated temperatures. In this study, we capture the layer-by-layer reaction mechanism and growth rate anisotropy using in situ transmission electron microscopy (TEM). Our kinetic model depicts this new, in-plane contact formation which could pave the way for engineered nanoscale transistors.

Ion beam milling is the most common modern method for preparing specific features for microscopic analysis, even though concomitant ion implantation and amorphization remain persistent challenges, particularly as they often modify materials properties of interest. Atomic force microscopy (AFM), on the other hand, can mechanically mill specific nanoscale regions in plan-view without chemical or high energy ion damage, due to its resolution, directionality, and fine load control. As an example, AFM-nanomilling (AFM-NM) is implemented for top-down planarization of polycrystalline CdTe thin film solar cells, with a resulting decrease in the root mean square (RMS) roughness by an order of magnitude, even better than for a low incidence FIB polished surface. Subsequent AFM-based property maps reveal a substantially stronger contrast, in this case of the short-circuit current or open circuit voltage during light exposure. Electron back scattering diffraction (EBSD) imaging also becomes possible upon AFM-NM, enabling direct correlations between the local materials properties and the polycrystalline microstructure. Smooth shallow-angle cross-sections are demonstrated as well, based on targeted oblique milling. As expected, this reveals a gradual decrease in the average short-circuit current and maximum power as the underlying CdS and electrode layers are approached, but a relatively consistent open-circuit voltage through the diminishing thickness of the CdTe absorber. AFM-based nanomilling is therefore a powerful tool for material characterization, uniquely providing ion-damage free, selective area, planar smoothing or low-angle sectioning of specimens while preserving their functionality. This enables novel, co-located advanced AFM measurements, EBSD analysis, and investigations by related techniques that are otherwise hindered by surface morphology or surface damage.

We present the results from the first measurements of the Time-Correlated Pulse-Height (TCPH) distributions from 4.5 kg sphere of α-phase weapons-grade plutonium metal in five configurations: bare, reflected by 1.27 cm and 2.54 cm of tungsten, and 2.54 cm and 7.62 cm of polyethylene. A new method for characterizing source multiplication and shielding configuration is also demonstrated. The method relies on solving for the underlying fission chain timing distribution that drives the spreading of the measured TCPH distribution. We found that a gamma distribution fits the fission chain timing distribution well and that the fit parameters correlate with both multiplication (rate parameter) and shielding material types (shape parameter). The source-to-detector distance was another free parameter that we were able to optimize, and proved to be the most well constrained parameter. MCNPX-PoliMi simulations were used to complement the measurements and help illustrate trends in these parameters and their relation to multiplication and the amount and type of material coupled to the subcritical assembly.

Al/Pt nanolaminates with a bilayer thickness (tb, width of an Al/Pt pair-layer) of 164 nm were irradiated with single laser pulses with durations of 10 ms and 0.5 ms at 189 W/cm2 and 1189 W/cm2, respectively. The time to ignition was measured for each pulse, and shorter ignition times were observed for the higher power/shorter pulse width. Videographic images of the irradiated area shortly after ignition show a non-uniform radial brightness for the longer pulse, while the shorter pulse shows uniform brightness. A diffusion-limited single step reaction mechanism was implemented in a finite element package to model the progress from reactants to products at both pulse widths. The model captures well both the observed ignition delay and qualitative observations regarding the non-uniform radial temperature.

We have conceived a new class of prime-power sources for pulsed-power accelerators: impedance-matched Marx generators (IMGs). The fundamental building block of an IMG is a brick, which consists of two capacitors connected electrically in series with a single switch. An IMG comprises a single stage or several stages distributed axially and connected in series. Each stage is powered by a single brick or several bricks distributed azimuthally within the stage and connected in parallel. The stages of a multistage IMG drive an impedance-matched coaxial transmission line with a conical center conductor. When the stages are triggered sequentially to launch a coherent traveling wave along the coaxial line, the IMG achieves electromagnetic-power amplification by triggered emission of radiation. Hence a multistage IMG is a pulsed-power analogue of a laser. To illustrate the IMG approach to prime power, we have developed conceptual designs of two ten-stage IMGs with LC time constants on the order of 100 ns. One design includes 20 bricks per stage, and delivers a peak electrical power of 1.05 TW to a matched-impedance 1.22-Ω load. The design generates 113 kV per stage and has a maximum energy efficiency of 89%. The other design includes a single brick per stage, delivers 68 GW to a matched-impedance 19-Ω load, generates 113 kV per stage, and has a maximum energy efficiency of 90%. For a given electrical-power-output time history, an IMG is less expensive and slightly more efficient than a linear transformer driver, since an IMG does not use ferromagnetic cores.

Sierra/SD provides a massively parallel implementation of structural dynamics finite element analysis, required for high fidelity, validated models used in modal, vibration, static and shock analysis of weapons systems. This document provides a users guide to the input for Sierra/SD. Details of input specifications for the different solution types, output options, element types and parameters are included. The appendices contain detailed examples, and instructions for running the software on parallel platforms.

Sierra/SD provides a massively parallel implementation of structural dynamics finite element analysis, required for high fidelity, validated models used in modal, vibration, static and shock analysis of structural systems. This manual describes the theory behind many of the constructs in Sierra/SD. For a more detailed description of how to use Sierra/SD, we refer the reader to Sierra/SD, User's Notes. Many of the constructs in Sierra/SD are pulled directly from published material. Where possible, these materials are referenced herein. However, certain functions in Sierra/SD are specific to our implementation. We try to be far more complete in those areas. The theory manual was developed from several sources including general notes, a programmer_notes manual, the user's notes and of course the material in the open literature.

We observe the nonlinearity of the Jaynes-Cummings (JC) ladder in the Autler-Townes spectroscopy of the hyperfine ground states for a Rydberg-dressed two-atom system. Here, the role of the two-level system in the JC model is played by the presence or absence of a collective Rydberg excitation, and the bosonic mode manifests as the number n of single-atom spin flips, symmetrically distributed between the atoms. We measure the normal-mode splitting and n nonlinearity as a function of detuning and Rabi frequency, thereby experimentally establishing the isomorphism with the JC model.

In this study, solubility measurements on di-calcium ethylenediaminetetraacetic acid hydrate [Ca2C10H12N2O8·7H2O(s), abbreviated as Ca2EDTA·7H2O(s)] as a function of ionic strength are conducted in NaCl solutions up to I = 4.4 mol·kg− 1 and in MgCl2 solutions up to I = 7.5 mol·kg− 1, at room temperature (22.5 ± 0.5 °C). The solubility constant (logKsp0) for Ca2EDTA·7H2O(s) and formation constant (logβ10) for CaEDTA2 −, Ca2EDTA · 7H2O(s) = 2Ca2 + + EDTA4 − + 7H2O (1) Ca2 + + EDTA4 − = CaEDTA2 − (2)are determined as − 15.57 ± 0.10 and 11.50 ± 0.05, respectively, based on the Pitzer model with a set of Pitzer parameters describing the specific interactions in NaCl and MgCl2 media. The solubility measurements and thermodynamic modeling indicate that Ca2EDTA·7H2O(s) could become a solubility-controlling phase for EDTA in geological repositories for nuclear waste when the inventories of EDTA reach the saturation concentrations for Ca2EDTA·7H2O(s). The model developed in this work would also enable researchers to calculate the optimal EDTA concentrations to be used for remediation of soils contaminated with heavy metals, and to calculate the maximum EDTA concentrations that could be present in soils after an ETDA washing technology has been applied.

Dynamic wavelength tunability has long been the holy grail of photodetector technology. Because of its atomic thickness and unique properties, graphene opens up new paradigms to realize this concept, but so far this has been elusive experimentally. Here we employ detailed quantum transport modeling of photocurrent in graphene field-effect transistors (including realistic electromagnetic fields) to show that wavelength tunability is possible by dynamically changing the gate voltage. We reveal the phenomena that govern the behavior of this type of device and show significant departure from the simple expectations based on vertical transitions. We find strong focusing of the electromagnetic fields at the contact edges over the same length scale as the band-bending. Both of these spatially-varying potentials lead to an enhancement of non-vertical optical transitions, which dominate even in the absence of phonon or impurity scattering. We also show that the vanishing density of states near the Dirac point leads to contact blocking and a gate-dependent modulation of the photocurrent. Several of the effects discussed here should be applicable to a broad range of one-and two-dimensional materials and devices.

The room temperature electronic transport properties of 100 nm-thick thermoelectric Bi0.8Sb0.2 films, sputter-deposited onto quartz substrates and post-annealed in an ex-situ furnace, systematically correlate with the overall microstructural quality, improving with increasing annealing temperature until close to the melting point for the alloy composition. The optimized films have high crystalline quality with ∼99% of the grains oriented with the trigonal axis perpendicular to the substrate surface. Film resistivities and Seebeck coefficients are accurately measured by preventing deleterious surface oxide formation via a SiN capping layer and using Nd-doped Al for contacts. The resulting values are similar to single crystals and significantly better than previous reports from films and polycrystalline bulk alloys.

Three-dimensional (3D) metafilms composed of periodic arrays of silicon unit cells containing single and multiple micrometer-scale vertical split ring resonators (SRRs) per unit cell were fabricated. In contrast to planar and stacked planar structures, these 3D metafilms have a thickness t ∼ λd/4, allowing for classical thin film effects in the long wavelength limit. The infrared specular far-field scattering response was measured for metafilms containing one and two resonators per unit cell and compared to numerical simulations. Excellent agreement in the frequency region below the onset of diffractive scattering was obtained. For dense arrays of unit cells containing single SRRs, normally incident linearly polarized plane waves which do not excite a resonant response result in thin film interference fringes in the reflected spectra and are virtually indistinguishable from the scattering response of an undecorated array of unit cells. For the resonant linear polarization, the specular reflection for arrays is highly dependent on the SRR orientation on the vertical face for gap-up, gap-down, and gap-right orientations. For dense arrays of unit cells containing two SRRs per unit cell positioned on adjacent faces, the specular reflection spectra are slightly modified due to near-field coupling between the orthogonally oriented SRRs but otherwise exhibit reflection spectra largely representative of the corresponding single-SRR unit cell structures. The ability to pack the unit cell with multiple inclusions which can be independently excited by choice of incident polarization suggests the construction of dual-channel films where the scattering response is selected by altering the incident polarization.

It is important to develop a predictive capability for the tungsten source rate near the strike points during H-mode operation in ITER and beyond. H-mode deuterium plasma exposures were performed on W-coated graphite and molybdenum substrates in the DIII-D divertor using DiMES. The W-I 400.9 nm spectral line was monitored by fast filtered diagnostics cross calibrated via a high-resolution spectrometer to resolve inter-ELM W erosion. The effective ionization/photon (S/XB) was calibrated using a unique method developed on DIII-D based on surface analysis. Inferred S/XB values agree with an existing empirical scaling at low electron density (n e) but diverge at higher densities, consistent with recent ADAS atomic physics modeling results. Edge modeling of the inter-ELM phase is conducted via OEDGE utilizing the new capability for charge-state resolved carbon impurity fluxes. ERO modeling is performed with the calculated main ion and impurity plasma background from OEDGE. ERO results demonstrate the importance a mixed-material surface model in the interpretation of W sourcing measurements. It is demonstrated that measured inter-ELM W erosion rates can be well explained by C→W sputtering only if a realistic mixed material model is incorporated.

Empirically based modeling is an essential aspect of design for a wave energy converter. Empirically based models are used in structural, mechanical and control design processes, as well as for performance prediction. Both the design of experiments and methods used in system identification have a strong impact on the quality of the resulting model. This study considers the system identification and model validation process based on data collected from a wave tank test of a model-scale wave energy converter. Experimental design and data processing techniques based on general system identification procedures are discussed and compared with the practices often followed for wave tank testing. The general system identification processes are shown to have a number of advantages, including an increased signal-to-noise ratio, reduced experimental time and higher frequency resolution. The experimental wave tank data is used to produce multiple models using different formulations to represent the dynamics of the wave energy converter. These models are validated and their performance is compared against one another. While most models of wave energy converters use a formulation with surface elevation as an input, this study shows that a model using a hull pressure measurement to incorporate the wave excitation phenomenon has better accuracy.

Abstract not provided.

A challenge in computer architecture is that processors often cannot be fed data from DRAM as fast as CPUs can consume it. Therefore, many applications are memory-bandwidth bound. With this motivation and the realization that traditional architectures (with all DRAM reachable only via bus) are insufficient to feed groups of modern processing units, vendors have introduced a variety of non-DDR 3D memory technologies (Hybrid Memory Cube (HMC),Wide I/O 2, High Bandwidth Memory (HBM)). These offer higher bandwidth and lower power by stacking DRAM chips on the processor or nearby on a silicon interposer. We will call these solutions “near-memory,” and if user-addressable, “scratchpad.” High-performance systems on the market now offer two levels of main memory: near-memory on package and traditional DRAM further away. In the near term we expect the latencies near-memory and DRAM to be similar. Thus, it is natural to think of near-memory as another module on the DRAM level of the memory hierarchy. Vendors are expected to offer modes in which the near memory is used as cache, but we believe that this will be inefficient. In this paper, we explore the design space for a user-controlled multi-level main memory. Our work identifies situations in which rewriting application kernels can provide significant performance gains when using near-memory. We present algorithms designed for two-level main memory, using divide-and-conquer to partition computations and streaming to exploit data locality. We consider algorithms for the fundamental application of sorting and for the data analysis kernel k-means. Our algorithms asymptotically reduce memory-block transfers under certain architectural parameter settings. We use and extend Sandia National Laboratories’ SST simulation capability to demonstrate the relationship between increased bandwidth and improved algorithmic performance. Memory access counts from simulations corroborate predicted performance improvements for our sorting algorithm. In contrast, the k-means algorithm is generally CPU bound and does not improve when using near-memory except under extreme conditions. These conditions require large instances that rule out SST simulation, but we demonstrate improvements by running on a customized machine with high and low bandwidth memory. These case studies in co-design serve as positive and cautionary templates, respectively, for the major task of optimizing the computational kernels of many fundamental applications for two-level main memory systems.

This paper describes how parallel elastic elements can be used to reduce energy consumption in the electric-motor-driven, fully actuated, Sandia Transmission-Efficient Prototype Promoting Research (STEPPR) bipedal walking robot without compromising or significantly limiting locomotive behaviors. A physically motivated approach is used to illustrate how selectively engaging springs for hip adduction and ankle flexion predict benefits for three different flat-ground walking gaits: human walking, human-like robot walking, and crouched robot walking. Based on locomotion data, springs are designed and substantial reductions in power consumption are demonstrated using a bench dynamometer. These lessons are then applied to STEPPR, a fully actuated bipedal robot designed to explore the impact of tailored joint mechanisms on walking efficiency. Featuring high-Torque brushless DC motors, efficient low-ratio transmissions, and high-fidelity torque control, STEPPR provides the ability to incorporate novel joint-level mechanisms without dramatically altering high-level control. Unique parallel elastic designs are incorporated into STEPPR, and walking data show that hip adduction and ankle flexion springs significantly reduce the required actuator energy at those joints for several gaits. These results suggest that parallel joint springs offer a promising means of supporting quasi-static joint torques due to body mass during walking, relieving motors of the need to support these torques and substantially improving locomotive energy efficiency.

Ultrafast optical microscopy of metal z-pinch rods pulsed with megaampere current is contributing new data and critical insight into what provides the fundamental seed for the magneto-Rayleigh-Taylor (MRT) instability. A two-frame near infrared/visible intensified-charge-coupled device gated imager with 2-ns temporal resolution and 3-μm spatial resolution captured emissions from the nonuniformly Joule heated surfaces of ultrasmooth aluminum (Al) rods. Nonuniform surface emissions are consistently first observed from discrete, 10-μm scale, subelectronvolt spots. Aluminum 6061 alloy, with micrometer-scale nonmetallic resistive inclusions, forms several times more spots than 99.999% pure Al 5N; 5-10 ns later, azimuthally stretched elliptical spots and distinct strata (40-100μm wide by 10μm tall) are observed on Al 6061, but not on Al 5N. Such overheat strata, which are aligned parallel to the magnetic field, are highly effective seeds for MRT instability growth. These data give credence to the hypothesis that early nonuniform Joule heating, such as the electrothermal instability, may provide the dominant seed for MRT.

This paper describes the design and performance of a synthetic rope on sheave drive system. This system uses synthetic ropes instead of steel cables to achieve low weight and a compact form factor. We demonstrate how this system is capable of 28-Hz torque control bandwidth, 95% efficiency, and quiet operation, making it ideal for use on legged robots and other dynamic physically interactive systems. Component geometry and tailored maintenance procedures are used to achieve high endurance. Endurance tests based on walking data predict that the ropes will survive roughly 247,000 cycles when used on large (90 kg), fully actuated bipedal robot systems. The drive systems have been incorporated into two novel bipedal robots capable of three-dimensional unsupported walking. Robot data illustrate effective torque tracking and nearly silent operation. Finally, comparisons with alternative transmission designs illustrate the size, weight, and endurance advantages of using this type of synthetic rope drive system.

We provide a template-based approach for generating locally refined all-hex meshes. We focus specifically on refinement of initially structured grids utilizing a 2-refinement approach where uniformly refined hexes are subdivided into eight child elements. The refinement algorithm consists of identifying marked nodes that are used as the basis for a set of four simple refinement templates. The target application for 2-refinement is a parallel grid-based all-hex meshing tool for high performance computing in a distributed environment. The result is a parallel consistent locally refined mesh requiring minimal communication and where minimum mesh quality is greater than scaled Jacobian 0.3 prior to smoothing.

Missing samples within synthetic aperture radar data result in image distortions. For coherent data products, such as coherent change detection and interferometric processing, the image distortion can be devastating to these second-order products, resulting in missed detections, and inaccurate height maps. Previous approaches to repair the coherent data products focus upon reconstructing the missing data samples. This paper demonstrates that reconstruction is not necessary to restore the quality of the coherent data products.

Scanning calorimetry of a confined, reversible hydrogen sorbent material has been previously proposed as a method to determine compositions of unknown mixtures of diatomic hydrogen isotopologues and helium. Application of this concept could result in greater process knowledge during the handling of these gases. Previously published studies have focused on mixtures that do not include tritium. This paper focuses on modeling to predict the effect of tritium in mixtures of the isotopologues on a calorimetry scan. The model predicts that tritium can be measured with a sensitivity comparable to that observed for hydrogen-deuterium mixtures, and that under some conditions, it may be possible to determine the atomic fractions of all three isotopes in a gas mixture.

We present an all-quad meshing algorithm for general domains. We start with a strongly balanced quadtree. In contrast to snapping the quadtree corners onto the geometric domain boundaries, we move them away from the geometry. Then we intersect the moved grid with the geometry. The resulting polygons are converted into quads with midpoint subdivision. Moving away avoids creating any flat angles, either at a quadtree corner or at a geometry–quadtree intersection. We are able to handle two-sided domains, and more complex topologies than prior methods. The algorithm is provably correct and robust in practice. It is cleanup-free, meaning we have angle and edge length bounds without the use of any pillowing, swapping, or smoothing. Thus, our simple algorithm is fast and predictable. This paper has better quality bounds, and the algorithm is demonstrated over more complex domains, than our prior version.

Polymer concrete (PC) is a commonly used material in construction due to its improved durability and good bond strength to steel substrate. PC has been suggested as a repair and seal material to restore the bond between the cement annulus and the steel casing in wells that penetrate formations under consideration for CO2 sequestration. Nanoparticles including Multi-Walled Carbon Nano Tubes (MWCNTs), Aluminum Nanoparticles (ANPs) and Silica Nano particles (SNPs) were added to an epoxy-based PC to examine how the nanoparticles affect the bond strength of PC to a steel substrate. Slant shear tests were used to determine the bond strength of PC incorporating nanomaterials to steel; results reveal that PC incorporating nanomaterials has an improved bond strength to steel substrate compared with neat PC. In particular, ANPs improve the bond strength by 51% over neat PC. Local shear stresses, extracted from Finite Element (FE) analysis of the slant shear test, were found to be as much as twice the apparent/average shear/bond strength. These results suggest that the impact of nanomaterials is higher than that shown by the apparent strength. Fourier Transform Infrared (FTIR) measurements of epoxy with and without nanomaterials showed ANPs to influence curing of epoxy, which might explain the improved bond strength of PC incorporating ANPs.

A new collimated filtered thermoluminescent dosimeter (TLD) array has been developed at the Z facility to characterize warm x-rays (hν > 10 keV) produced by Z pinch radiation sources. This array includes a Kapton debris shield assembly to protect the TLDs from the source debris, a collimator array to limit the field of view of the TLDs to the source region, a filter wheel containing filters of aluminum, copper and tungsten up to 3 mm thick to independently filter each TLD, and a hermetically sealed cassette containing the TLDs as well as tungsten shielding on the sides and back of the array to minimize scattered radiation reaching the TLDs. Experimental results from a krypton gas puff and silver wire array shot are analyzed using two different functional forms of the energy spectrum to demonstrate the ability of this diagnostic to consistently extend the upper end of the x-ray spectrum characterization from ∼50 keV to >1 MeV.

To meet regulatory needs for sodium fast reactors’ future development, including licensing requirements, Sandia National Laboratories is modernizing MELCOR, a severe accident analysis computer code developed for the U.S. Nuclear Regulatory Commission (NRC). Specifically, Sandia is modernizing MELCOR to include the capability to model sodium reactors. However, Sandia’s modernization effort primarily focuses on the containment response aspects of the sodium reactor accidents. Sandia began modernizing MELCOR in 2013 to allow a sodium coolant, rather than water, for conventional light water reactors. In the past three years, Sandia has been implementing the sodium chemistry containment models in CONTAIN-LMR, a legacy NRC code, into MELCOR. These chemistry models include spray fire, pool fire and atmosphere chemistry models. Only the first two chemistry models have been implemented though it is intended to implement all these models into MELCOR. A new package called “NAC” has been created to manage the sodium chemistry model more efficiently. In 2017 Sandia began validating the implemented models in MELCOR by simulating available experiments. The CONTAIN-LMR sodium models include sodium atmosphere chemistry and sodium-concrete interaction models. This paper presents sodium property models, the implemented models, implementation issues, and a path towards validation against existing experimental data.

This monthly report is intended to communicate the status of North Slope ARM facilities managed by Sandia National Labs. The report includes: budget, safety, instrument status, and North Slope facilities.

The physical mechanisms of energy dissipation in foam to metal interfaces must be understood in order to develop predictive models of systems with foam packaging common to many aerospace and aeronautical applications. Experimental data was obtained from hardware termed Ministack, which has large, unbonded interfaces held under compressive preload. This setup has a solid aluminum mass placed into two foam cups which are then inserted into an aluminum can and fastened with a known preload. Ministack was tested on a shaker using upward sine sweep base acceleration excitations to estimate the linearized natural frequency and energy dissipation of the first axial mode. The experimental system was disassembled and reassembled before each series of tests in order to observe the effects of the assembly to assembly variability on the dynamics. Additionally, Ministack was subjected to upward and downward sweeps to gain some understanding of the nonlinearities. Finally, Ministack was tested using a transient input, and the ring down was analyzed to find the effective stiffness and damping. There are some important findings in the measured data: there is significant assembly to assembly variability, the order in which the sine sweeps are performed influence s the dynamic response, and the system exhibits nontrivial damping and stiffness nonlinearities that must be accounted for in modeling efforts .

In this paper, we offer a perspective on the current state of material research in a part of the solar fuels community that exploits process heat derived from concentrated solar energy to power simple thermochemical gas-splitting cycles. The working fluid in this process is a nonstoichiometric oxide subject to extreme conditions that repeatedly distorts the lattice by forcing oxygen atoms to move in and out of the crystal. This technology is currently challenged by a need to discover optimal materials and derive robust processes to increase cycle efficiency. In the realm of emerging technologies for converting solar insulation to portable and storable energy carriers, this approach has already proven to be scalable with demonstrations that approach 100 kW. Innovations in materials and methods are required to increase solar utilization and process efficiency in order to achieve commercial viability.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

This report describes the work and results of the verification and validation (V&V) of the version 1.0 release of the Razorback code. Razorback is a computer code designed to simulate the operation of a research reactor (such as the Annular Core Research Reactor (ACRR)) by a coupled numerical solution of the point reactor kinetics equations, the energy conservation equation for fuel element heat transfer, the equation of motion for fuel element thermal expansion, and the mass, momentum, and energy conservation equations for the water cooling of the fuel elements. This V&V effort was intended to confirm that the code shows good agreement between simulation and actual ACRR operations.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

This report uses the CMIP5 series of climate model simulations to produce country- level uncertainty distributions for use in socioeconomic risk assessments of climate change impacts. It provides appropriate probability distributions, by month, for 169 countries and autonomous-areas on temperature, precipitation, maximum temperature, maximum wind speed, humidity, runoff, soil moisture and evaporation for the historical period (1976-2005), and for decadal time periods to 2100. It also provides historical and future distributions for the Arctic region on ice concentration, ice thickness, age of ice, and ice ridging in 15-degree longitude arc segments from the Arctic Circle to 80 degrees latitude, plus two polar semicircular regions from 80 to 90 degrees latitude. The uncertainty is meant to describe the lack of knowledge rather than imprecision in the physical simulation because the emphasis is on unfalsified risk and its use to determine potential socioeconomic impacts. The full report is contained in 27 volumes.

This report uses the CMIP5 series of climate model simulations to produce country- level uncertainty distributions for use in socioeconomic risk assessments of climate change impacts. It provides appropriate probability distributions, by month, for 169 countries and autonomous-areas on temperature, precipitation, maximum temperature, maximum wind speed, humidity, runoff, soil moisture and evaporation for the historical period (1976-2005), and for decadal time periods to 2100. It also provides historical and future distributions for the Arctic region on ice concentration, ice thickness, age of ice, and ice ridging in 15-degree longitude arc segments from the Arctic Circle to 80 degrees latitude, plus two polar semicircular regions from 80 to 90 degrees latitude. The uncertainty is meant to describe the lack of knowledge rather than imprecision in the physical simulation because the emphasis is on unfalsified risk and its use to determine potential socioeconomic impacts. The full report is contained in 27 volumes.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Quantum computing (QC) is a promising early-stage technology with the potential to provide scientific computing capabilities far beyond what is possible with even an Exascale computer in specific problems of relevance to the Office of Science. These include (but are not limited to) materials modeling, molecular dynamics, and quantum chromodynamics. However, commercial QC systems are not yet available and the technical maturity of current QC hardware, software, algorithms, and systems integration is woefully incomplete. Thus, there is a significant opportunity for DOE to define the technology building blocks, and solve the system integration issues to enable a revolutionary tool. Once realized, QC will have world changing impact on economic competitiveness, the scientific enterprise, and citizen well-being. Prior to this workshop, DOE / Office of Advanced Scientific Computing Research (ASCR) hosted a workshop in 2015 to explore QC scientific applications. The goal of that workshop was to assess the viability of QC technologies to meet the computational requirements in support of DOE’s science and energy mission and to identify the potential impact of these technologies.

Abstract not provided.

Abstract not provided.

Abstract not provided.

This document describes a conceptual Data Model for use in the IDC Re-Engineering development project.

Abstract not provided.

Abstract not provided.

Qubits can be encoded in clock states of trapped ions. These states are well isolated from the environment resulting in long coherence times [1] while enabling efficient high-fidelity qubit interactions mediated by the Coulomb coupled motion of the ions in the trap. Quantum states can be prepared with high fidelity and measured efficiently using fluorescence detection. State preparation and detection with 99.93% fidelity have been realized in multiple systems [1,2]. Single qubit gates have been demonstrated below rigorous fault-tolerance thresholds [1,3]. Two qubit gates have been realized with more than 99.9% fidelity [4,5]. Quantum algorithms have been demonstrated on systems of 5 to 15 qubits [6–8].

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Electric field and magnetic field reflection and transmission responses generated by a plane wave normally incident onto a finite - thickness geologic layer are mathematically derived and numerically evaluated. A thin layer with enhanced electric current conductivity and/or magnetic permeability is a reasonable geophysical representation of a hydraulic fracture inject ed with a high - contrast proppant pack. Both theory and numerics indicate that backward - and forward - scattered electromagnetic wavefields are potentially observable in a field experiment, despite the extreme thinness of a fracture compared to a typical low - frequency electromagnetic wavelength. The First Born Approximation (FBA) representation of layer scattering, significant for inversion studies, is shown to be accurate for a thin layer with mild medium parameter (i.e., conductivity, permeability, and per mittivity) contrasts with the surrounding homogeneous wholespace. However, FBA scattering theory breaks down for thick layers and strong parameter contrasts. ACKNOWLEDGEMENTS Sandia National Laboratories is a multi - mission laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the US Department of Energy's National Nuclear Security Administration under contract DE - AC04 - 94AL85000. This research is conducted under the auspices of CRADA (Cooperative Research and Development Agreement) SC11/01780.00 between Carbo Ceramics Inc. and Sandia National Laboratories. The author acknowledges former Carbo R&D Vic e - President Mr. Chad Cannan and former SNL Geophysics Department manage r Ms. Amy Halloran for their interest i n and support of this work. Technical discussions with Project Manager and Principal Investigator Dr. Chester J. Weiss of the SNL Geophysics Department greatly benefited this work. Dr. Lewis C. Bartel, formerly with S NL and presently a consultant to Carbo Ceramics, provided many useful and intuitive insights, and is acknowledged as the originator of the concept underpinning a recent patent grant (Aldridge and Bartel, 2016) involving electromagnetic wave scattering.

Abstract not provided.

Abstract not provided.

Polymer nanocomposites that integrate nanoparticles into polymer melts often possess superior mechanical, thermal, optical, or electrical properties in comparison with pure polymeric materials.

Abstract not provided.

Abstract not provided.

This paper describes efforts made by Sandia National Laboratories (SNL) and the National Renewable Energy Laboratory (NREL) to validate the SNL developed PV Reliability Performance Model (PV - RPM) algorithm as implemented in the NREL System Advisor Model (SAM). The PV - RPM model is a library of functions that estimates component failure and repair in a photovoltaic system over a desired simulation period. The failure and repair distributions in this paper are probabilistic representations of component failure and repair based on data collected by SNL for a PV power plant operating in Arizona. The validation effort focuses on whether the failure and repair dist ributions used in the SAM implementation result in estimated failures that match the expected failures developed in the proof - of - concept implementation. Results indicate that the SAM implementation of PV - RPM provides the same results as the proof - of - concep t implementation, indicating the algorithms were reproduced successfully.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.