In this paper, we provide insight into the role and impact that a positively biased electrode (anode) has on bulk plasma potential. Using two-dimensional Particle-in-Cell simulations, we investigate the plasma potential as an anode transitions from very small ("probe" mode) to large ("locking" mode). Prior theory provides some guidance on when and how this transition takes place. Initial experimental results are also compared. The simulations demonstrate that as the surface area of the anode is increased transitions in plasma potential and sheath polarity occur, consistent with experimental observations and theoretical predictions. It is expected that understanding this basic plasma behavior will be of interest to basic plasma physics communities, diagnostic developers, and plasma processing devices where control of bulk plasma potential is important.
High-temperature X-ray diffraction with concurrent gas chromatography (GC) was used to study cobalt disulfide cathode pellets disassembled from thermal batteries. When CoS2 cathode materials were analyzed in an air environment, oxidation of the K(Br, Cl) salt phase in the cathode led to the formation of K2SO4 that subsequently reacted with the pyrite-type CoS2 phase leading to cathode decomposition between ∼260 and 450 °C. Independent thermal analysis experiments, i.e. simultaneous thermogravimetric analysis/differential scanning calorimetry/mass spectrometry (MS), augmented the diffraction results and support the overall picture of CoS2 decomposition. Both gas analysis measurements (i.e. GC and MS) from the independent experiments confirmed the formation of SO2 off-gas species during breakdown of the CoS2. In contrast, characterization of the same cathode material under inert conditions showed the presence of CoS2 throughout the entire temperature range of analysis.
Here, the sequence of crystallization in a re-crystallizable lithium silicate sealing glass-ceramic Li2O-SiO2-Al2O3-K2O-B2O3-P2O5-ZnO was analyzed by in situ high temperature X-ray diffraction (HTXRD). Glass-ceramic specimens have been subjected to a 2-stage heat treatment schedule, including rapid cooling from sealing temperature to a 1st hold temperature 650 °C, following by heating to a 2nd hold temperature of 810 °C. Notable growth and saturation of Quartz was observed at 650 °C (1st hold).
Wellbore integrity of abandoned wells is of high priority for ensuring the containment of sequestered CO2. Carbonic acid formed when injected CO2 mixes with subsurface brines has the potential to damage well cement so as to compromise the seal integrity of the wellbore. Bench-scale experiments reported in the literature indicate that the well cement reaction rates are initially fast enough to constitute a potential threat to wellbore integrity. However, it has also been suggested that the formation of calcium carbonate within the cement effectively arrests the acid attack by forming a passivation layer (so called “self -sealing”) that prevents further leaching of cement minerals. As a result, a broader theoretical context is presented here that delineates brine composition regimes that will instigate self-sealing in cement during carbonic acid attack.
Here, we report a simple method to synthesize V4+(VO2+) electrolytes as feedstock for all vanadium redox flow batteries (RFB). By dissolving V2O5 in aqueous HCl and subsequently adding glycerol as a reducing agent, we have demonstrated an inexpensive route for electrolyte synthesis to concentrations >2.5 M V4+ (VO2+). Electrochemical analysis and testing of laboratory scale RFB demonstrate improved thermal stability across a wider temperature range (-10-65°C) for V4+(VO2+) electrolytes in HCl compared to in H2SO4 electrolytes.
Previously, researchers have attempted to apply machine learning techniques to network anomaly detection problems. Due to the staggering amount of variety that can occur in normal networks, the results have often been underwhelming. These challenges are far less pronounced when considering industrial control system (ICS) networks. The recurrent nature of these networks results in less noise and more consistent patterns for a machine learning algorithm to recognize. Here, we propose a method of evolving decision trees through genetic programming (GP) in order to detect network anomalies, such as device outages. Our approach extracts over a dozen features from network packet captures and netflows, normalizes them, and relates them in decision trees using fuzzy logic operators. Furthermore, the trees were used to detect three specific network events from three different points on the network across a statistically significant number of runs and achieved 100% accuracy on five of the nine experiments. When the trees attempted to detect more challenging events at points of presence further from the occurrence, the accuracy averaged to above 98%. Finally, using our method, all of the evolutionary cycles of the GP algorithm are computed a-priori, allowing the best resultant trees to be deployed as semi-real-time sensors with little overhead.
This SAND report covers the work performed under the "Creating the foundation of next-generation pulsed-power-accelerator technology" LDRD. This foundation consists of both foundational concepts and foundational components. Advances were made at both levels, with new machine concepts such as Thor and new machine components such has arc quenching charge resistors, laying a new foundation for pulsed power work at Sandia. This report attempts to summarize the numerous advances made at both of these levels under this LDRD over the last three years.
The Contractor shall provide the capability of fabricating Cu interposer wafers to Sandia National Laboratories (Sandia) or (SNL), located in Albuquerque, New Mexico.
The insulation resistance (RI) between parallel copper traces embedded on flexible, polyimide-based circuit boards was measured as a function of temperature, substrate type, copper thickness, and feature size. The results show a strong dependency on temperature: the measured RI decreases nearly seven-orders of magnitude upon a 90degC change. Also measured was RI as a function of the trace and space of parallel copper circuits. This dependency is less obvious but a correlation showing narrower spacing leads to lower RI is evident. The thickness/width of the copper traces has less of an effect on the measured RI. The thickness of the polyimide-based substrate, or core of the circuit boards, was also varied. Measurements of the RI versus substrate thickness were inconclusive. The height of the copper traces was changed and shows that heavier (or taller traces) result in a lower measured RI. Lastly, it was shown that the adhesive found between the copper traces and the polyimide core on so-called "LF" Pyralux(R) boards significantly reduces the measured RI compared to "AP" Pyralux(R) boards of the same dimensions. The presences of this adhesive in all LF materials, including LF coverlays should be avoided if high RI is desired for narrowly spaced copper traces. Alternative materials like AP Pyralux(R) or HT Pyralux(R) available from DuPontTM should be investigated when designing copper-based flat-flex circuit boards that require a demanding environmental specifications.
A unique, micro-scale architecture is proposed to create a novel hybrid concentrated photovoltaic system. Micro-scale (sub-millimeter wide), multi-junction cells are attached to a large-area silicon cell backplane (several inches wide) that can optimally collect both direct and diffuse light. By using multi- junction III-V cells, we can get the highest possible efficiency of the direct light input. In addition, by collecting the diffuse light in the large-area silicon cell, we can produce power on cloudy days when the concentrating cells would have minimal output. Through the use of micro-scale cells and lenses, the overall assembly will provide higher efficiency than conventional concentrators and flat plates, while keeping the form factor of a flat plate module. This report describes the hybrid concept, the design of a prototype, including the PV cells and optics, and the experimental results.
Sandia National Laboratories, California (SNL/CA) is a government-owned/contractor-operated laboratory. Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, manages and operates the laboratory for the Department of Energy’s National Nuclear Security Administration (NNSA). The NNSA Sandia Field Office administers the contract and oversees contractor operations at the site. This Site Environmental Report for 2015 was prepared in accordance with DOE Order 231.1B, Environment, Safety and Health Reporting (DOE 2012b). The report provides a summary of environmental monitoring information and compliance activities that occurred at SNL/CA during calendar year 2015, unless noted otherwise. General site and environmental program information is also included.
A novel, experimental method is presented for measuring the coefficient of restitution during impact events. These measurements are used to indirectly validate a new model of elastic-plastic contact. The experimental setup consists of a stainless steel sphere that is attached at the bottom of a 2.2 m long pendulum. The test materials are of the form of 1 inch diameter pucks that the sphere strikes over a range of velocities. Digital image correlation is used to measure the displacement and velocity of the ball. From this data the coefficient of restitution is calculated as a function of velocity. This report details the experimental setup, experimental process, the results acquired, as well as the future work.
This report outlines the software requirements for on-node resource management in the Advanced Simulation and Computing (ASC) Advanced Technology Development and Mitigation (ATDM) project at Sandia National Laboratories (SNL). The need for on-node resource management has arisen from the componentization of the software stack. Componentization aids in managing complexity and making software more composable and reusable. However, components must compete for limited on-node resources for execution (e.g., cores and hardware threads) and memory. The requirements documented in this report support an effort to manage this contention, avoiding oversubscription of resources and enabling their efficient deployment for application execution.
This document contains the system specifications derived to satisfy the system requirements found in the IDC System Requirements Document for the IDC Re- Engineering Phase 2 project.
We are developing computational models to elucidate the expansion and dynamic filling process of a polyurethane (PMDI) foam used to encapsulate electronic components or to produce lightweight structural parts. The polyurethane of interest is a chemically blown foam, where carbon dioxide is produced via the reaction of water, a blowing agent, and isocyanate. Here, we take a careful look at the evolution of the bubble sizes during blowing. This information will help the development of subgrid models to predict bubble formation, growth, coalescence and collapse, drainage, and, hence, eventually the development of engineering models to predict foam expansion into a mold. Close-up views of bubbles at a transparent wall of a narrow, temperature-controlled channel are recorded during the foaming reaction and analyzed with image processing. Because these bubbles are pressed against the wall, the bubble sizes in the last frames after the expansion has stopped are compared to scanning electron microscope (SEM) images of the interior of some of the cured samples to determine if the presence of the wall significantly changes the bubble sizes. In addition, diffusing wave spectroscopy (DWS) is used to determine the average bubble sizes across the width of a similar channel as the bubbles change with time. DWS also gives information about microstructural changes as bubbles rearrange upon bubble collapse or coalescence. In this paper we conclude qualitatively that the bubble size distribution is heavily dependent on the formulation of foam being tested, temperature, the height in the foam bar, the proximity to a wall, and the degree of over-packing.
This report summarizes the work produced as part of a Truman Fellowship appointment and its associated LDRD project. The overall goal of the project was to develop better algorithms and implementations for key computational kernels within the field of scientific computing by designing them to be communication efficient, moving as little data as possible. The primary problem of interest was dense matrix multiplication; other computations that were addressed include sparse matrix-matrix multiplication, QR factorization, solving symmetric linear systems, and the symmetric eigendecomposition. The project also involved the study of computations at the intersection of scientific computing and data analysis, including nonnegative matrix factorization for discovering latent factors, Tucker tensor decomposition for data compression, and sampling methods for similarity search.
The computational solution of the governing balance equations for mass, momentum, heat transfer and magnetic induction for resistive magnetohydrodynamics (MHD) systems can be extremely challenging. These difficulties arise from both the strong nonlinear, nonsymmetric coupling of fluid and electromagnetic phenomena, as well as the significant range of time- and length-scales that the interactions of these physical mechanisms produce. This paper explores the development of a scalable, fully-implicit stabilized unstructured finite element (FE) capability for 3D incompressible resistive MHD. The discussion considers the development of a stabilized FE formulation in context of the variational multiscale (VMS) method, and describes the scalable implicit time integration and direct-to-steady-state solution capability. The nonlinear solver strategy employs Newton-Krylov methods, which are preconditioned using fully-coupled algebraic multilevel preconditioners. These preconditioners are shown to enable a robust, scalable and efficient solution approach for the large-scale sparse linear systems generated by the Newton linearization. Verification results demonstrate the expected order-of-accuracy for the stabilized FE discretization. The approach is tested on a variety of prototype problems, that include MHD duct flows, an unstable hydromagnetic Kelvin-Helmholtz shear layer, and a 3D island coalescence problem used to model magnetic reconnection. Initial results that explore the scaling of the solution methods are also presented on up to 128K processors for problems with up to 1.8B unknowns on a CrayXK7.
A new high photon energy (hν > 15 keV) time-integrated pinhole camera (TIPC) has been developed as a diagnostic instrument at the Z facility. This camera employs five pinholes in a linear array for recording five images at once onto an image plate detector. Each pinhole may be independently filtered to yield five different spectral responses. The pinhole array is fabricated from a 1-cm thick tungsten block and is available with either straight pinholes or conical pinholes. Each pinhole within the array block is 250 μm in diameter. The five pinholes are splayed with respect to each other such that they point to the same location in space, and hence present the same view of the radiation source at the Z facility. The fielding distance from the radiation source is 66 cm and the nominal image magnification is 0.374. Initial experimental results from TIPC are shown to illustrate the performance of the camera.
Calibration sources based on the primordial isotope potassium-40 (40K) have reduced controls on the source's activity due to its terrestrial ubiquity and very low specific activity. Potassium-40's beta emissions and 1,460.8 keV gamma ray can be used to induce K-shell fluorescence x rays in high-Z metals between 60 and 80 keV. A gamma ray calibration source that uses potassium chloride salt and a high-Z metal to create a two-point calibration for a sodium iodide field gamma spectroscopy instrument is thus proposed. The calibration source was designed in collaboration with the Sandia National Laboratory using the Monte Carlo N-Particle eXtended (MCNPX) transport code. Two methods of x-ray production were explored. First, a thin high-Z layer (HZL) was interposed between the detector and the potassium chloride-urethane source matrix. Second, bismuth metal powder was homogeneously mixed with a urethane binding agent to form a potassium chloride-bismuth matrix (KBM). The bismuth-based source was selected as the development model because it is inexpensive, nontoxic, and outperforms the high-Z layer method in simulation. Based on the MCNPX studies, sealing a mixture of bismuth powder and potassium chloride into a thin plastic case could provide a light, inexpensive field calibration source.
Artificial neural networks could become the technological driver that replaces Moore's law, boosting computers' utlity through a process akin to automatic programming-although physics and computer architecture would also factor in.
Sodium heat pipes have been identified as a potentially effective heat transport approach for CSP systems that require near-isothermal input to power cycles or storage, such as dish Stirling and highly recuperated reheat-cycle supercritical CO2 turbines. Heat pipes offer high heat flux capabilities, leading to small receivers, as well as low exergetic losses through isothermal coupling with the engine. Sandia developed a felt metal wick approach in the 1990's, and demonstrated very high performance1. However, multiple durability issues arose, primarily the structural collapse of the wick at temperature over short time periods. NTUU developed several methods of improving robustness of the wick2, but the resulting wick had limited performance capabilities. For application to CSP systems, the wick structures must retain high heat pipe performance with robustness for long term operation. In this paper we present our findings in developing an optimal balance between performance and ruggedness, including operation of a laboratory-scale heat pipe for over 5500 hours so far. Application of heat pipes to dish-Stirling systems has been shown to increase performance as much as 20%3, and application to supercritical CO2 systems has been proposed.
Recent work regarding the efficiency maximization for solar thermochemical fuel production in two step cycles has led to the design of a new type of reactor - the cascading pressure reactor - in which the thermal reduction step of the cycle is completed in multiple stages, at successively lower pressures. This approach enables lower thermal reduction pressures than in single-staged reactors, and decreases required pump work, leading to increased solar to fuel efficiencies. Here we report on the design and construction of a prototype cascading pressure reactor and testing of some of the key components. We especially focus on the technical challenges particular to the design, and their solutions.
Sodium Heat transfer fluids (HTF) such as sodium, can achieve temperatures above 700°C to obtain power cycle performance improvements for reducing large infrastructure costs of high-temperature systems. Current concentrating solar power (CSP) sensible HTF's (e.g. air, salts) have poor thermal conductivity, and thus low heat transfer capabilities, requiring a large receiver. The high thermal conductivity of sodium has demonstrated high heat transfer rates on dish and towers systems, which allow a reduction in receiver area by a factor of two to four, reducing re-radiation and convection losses and cost by a similar factor. Sodium produces saturated vapor at pressures suitable for transport starting at 600°C and reaches one atmosphere at 870°C, providing a wide range of suitable operating conditions that match proposed high temperature, isothermal power cycles. This advantage could increase the efficiency while lowering the cost of CSP tower systems. Although there are a number of desirable thermal performance advantages associated with sensible sodium, its propensity to rapidly oxidize presents safety challenges. This investigation presents a literature review that captures historical operations/handling lessons for advanced sodium receiver designs, and the current state-of-knowledge related to sodium combustion behavior. Technical and operational solutions addressing sodium safety and applications in CSP will be discussed, including unique safety hazards and advantages using latent sodium. Lessons obtained from the nuclear industry with sensible and latent systems will also be discussed in the context of safety challenges and risk mitigation solutions.
The use of perovskite oxides as a medium for thermochemical energy storage (TCES) in concentrating solar power systems is reported. The known reduction/oxidation (redox) active perovskites LaxSr1-xCoyMn1-yO3 (LSCM) and LaxSr1-xCoyFe1-yO3 (LSCF) were chosen as a starting point for such research. Materials of the LSCM and LSCF family were previously synthesized, their structure characterized, and thermodynamics reported for TCES operation. Building on this foundation, the reduction onset temperatures are examined for LSCM and LSCF compositions. The reduction extents and onset temperatures are tied to the crystallographic phase and reaction enthalpies. The effect of doping with Ba and K is discussed, and the potential shortcomings of this subset of materials families for TCES are described. The potential for long-term stability of the most promising material is examined through thermogravimetric cycling, scanning electron microscopy, and dilatometry. The stability over 100 cycles (450-1050 °C) of an LSCM composition is demonstrated.
In the present work, a three-dimension (3-D) model of polymer electrolyte fuel cells (PEFCs) is employed to investigate the complex, non-isothermal, two-phase flow in the gas diffusion layer (GDL). Phase change in gas flow channels is explained, and a simplified approach accounting for phase change is incorporated into the fuel cell model. It is found that the liquid water contours in the GDL are similar along flow channels when the channels are subject to two-phase flow. Analysis is performed on a dimensionless parameter Da0 introduced in our previous paper [Y. Wang and K. S. Chen, Chemical Engineering Science 66 (2011) 3557–3567] and the parameter is further evaluated in a realistic fuel cell. We found that the GDL's liquid water (or liquid-free) region is determined by the Da0 number which lumps several parameters, including the thermal conductivity and operating temperature. By adjusting these factors, a liquid-free GDL zone can be created even though the channel stream is two-phase flow. Such a liquid-free zone is adjacent to the two-phase region, benefiting local water management, namely avoiding both severe flooding and dryness.
This paper reviews past and current avian mortality studies at concentrating solar power (CSP) plants and facilities including Solar One in California, the Solar Energy Development Center in Israel, Ivanpah Solar Electric Generating System in California, Crescent Dunes in Nevada, and Gemasolar in Spain. Findings indicate that the leading causes of bird deaths at CSP plants are from collisions (primarily with reflective surfaces; i.e., heliostats) and singeing caused by concentrated solar flux. Safe irradiance levels for birds have been reported to range between 4 and 50 kW/m2. Above these levels, singeing and irreversible damage to the feathers can occur. Despite observations of large numbers of "streamers" in concentrated flux regions and reports that suggest these streamers indicate complete vaporization of birds, analyses in this paper show that complete vaporization of birds is highly improbable, and the observed streamers are likely due to insects flying into the concentrated flux. The levelized avian mortality rate during the first year of operation at Ivanpah was estimated to be 0.7 - 3.5 fatalities per GWh, which is less than the levelized avian mortality reported for fossil fuel plants but greater than that for nuclear and wind power plants. Mitigation measures include acoustic, visual, tactile, and chemosensory deterrents to keep birds away from the plant, and heliostat aiming strategies that reduce the solar flux during standby.
A 1 MWth high-temperature falling particle receiver was constructed and tested at the National Solar Thermal Test Facility at Sandia National Laboratories. The continuously recirculating system included a particle elevator, top and bottom hoppers, and a cavity receiver that comprised a staggered array of porous chevron-shaped mesh structures that slowed the particle flow through the concentrated solar flux. Initial tests were performed with a peak irradiance of ∼300 kW/m2 and a particle mass flow rate of 3.3 kg/s. Peak particle temperatures reached over 700 °C near the center of the receiver, but the particle temperature increase near the sides was lower due to a non-uniform irradiance distribution. At a particle inlet temperature of ∼440 °C, the particle temperature increase was 27 °C per meter of drop length, and the thermal efficiency was ∼60% for an average irradiance of 110 kW/m2. At an average irradiance of 211 kW/m2, the particle temperature increase was 57.1 °C per meter of drop length, and the thermal efficiency was ∼65%. Tests with higher irradiances are being performed and are expected to yield greater particle temperature increases and efficiencies.
Novel designs to increase light trapping and thermal efficiency of concentrating solar receivers at multiple length scales have been conceived and tested. The fractal-like geometries and features are introduced at both macro (meters) and meso (millimeters to centimeters) scales. Advantages include increased solar absorptance, reduced thermal emittance, and increased thermal efficiency. Radial and linear structures at the meso (tube shape and geometry) and macro (total receiver geometry and configuration) scales redirect reflected solar radiation toward the interior of the receiver for increased absorptance. Hotter regions within the interior of the receiver can reduce thermal emittance due to reduced local view factors to the environment, and higher concentration ratios can be employed with similar surface irradiances to reduce the effective optical aperture, footprint, and thermal losses. Coupled optical/fluid/thermal models have been developed to evaluate the performance of these designs relative to conventional designs, and meso-scale tests have been performed. Results show that fractal-like structures and geometries can increase the thermal efficiency by several percentage points at both the meso and macro scales, depending on factors such as intrinsic absorptance. The impact was more pronounced for materials with lower intrinsic solar absorptances (<0.9). The goal of this work is to increase the effective solar absorptance of oxidized substrate materials from ∼0.9 to 0.95 or greater using these fractal-like geometries without the need for coatings.
We present algorithmic techniques for parallel PDE solvers that leverage numerical smoothness properties of physics simulation to detect and correct silent data corruption within local computations. We initially model such silent hardware errors (which are of concern for extreme scale) via injected DRAM bit flips. Our mitigation approach generalizes previously developed "robust stencils" and uses modified linear algebra operations that spatially interpolate to replace large outlier values. Prototype implementations for 1D hyperbolic and 3D elliptic solvers, tested on up to 2048 cores, show that this error mitigation enables tolerating orders of magnitude higher bit-flip rates. The runtime overhead of the approach generally decreases with greater solver scale and complexity, becoming no more than a few percent in some cases. A key advantage is that silent data corruption can be handled transparently with data in cache, reducing the cost of false-positive detections compared to rollback approaches.
Fault tolerance is a key challenge to building the first exascale system. To understand the potential impacts of failures on next-generation systems, significant effort has been devoted to collecting, characterizing and analyzing failures on current systems. These studies require large volumes of data and complex analysis. Because the occurrence of failures in large-scale systems is unpredictable, failures are commonly modeled as a stochastic process. Failure data from current systems is examined in an attempt to identify the underlying probability distribution and its statistical properties. In this paper, we use modeling to examine the impact of failure distributions on the time-to-solution and the optimal checkpoint interval of applications that use coordinated checkpoint/restart. Using this approach, we show that as failures become more frequent, the failure distribution has a larger influence on application performance. We also show that as failure times are less tightly grouped (i.e., as the standard deviation increases) the underlying probability distribution has a greater impact on application performance. Finally, we show that computing the checkpoint interval based on the assumption that failures are exponentially distributed has a modest impact on application performance even when failures are drawn from a different distribution. Our work provides critical analysis and guidance to the process of analyzing failure data in the context of coordinated checkpoint/restart. Specifically, the data presented in this paper helps to distinguish cases where the failure distribution has a strong influence on application performance from those cases when the failure distribution has relatively little impact.
This work explores the mechanisms by which a post injection can reduce unburned hydrocarbon (UHC) emissions in heavy-duty diesel engines operating at low-temperature combustion conditions. Post injections, small, close-coupled injections of fuel after the main injection, have been shown to reduce UHC in the authors’ previous work. In this work, we analyze optical data from laser-induced fluorescence of both CH2O and OH and use chemical reactor modeling to better understand the mechanism by which post injections reduce UHC emissions. The results indicate that post-injection efficacy, or the extent to which a post injection reduces UHC emissions, is a strong function of the cylinder pressure variation during the post injection. However, the data and analysis indicate that the pressure and temperature rise from the post injection combustion cannot solely explain the UHC reduction measured by both engine-out and optical diagnostics. In conclusion, the fluid-mechanic, thermal, and chemical interaction of the post injection with the main-injection mixture is a key part of UHC reduction; the starting action of the post jet and the subsequent entrainment of surrounding gases are likely both important processes in reducing UHC with a post injection.
A series of Group 4 phenoxy-thiols were developed from the reaction products of a series of metal tert-butoxides ([M(OBut)4]) with four equivalents of 4-mercaptophenol (H-4MP). The products were found by single crystal X-ray diffraction to adopt the general structure [(HOBut)(4MP)3M(μ-4MP)]2 [where M = Ti (1), Zr (2), Hf (3)] from toluene and [(py)2M(4MP)] where M = Ti (4), Zr (5) and [(py)(4MP)3Hf(μ-4MP)]2 (6) from pyridine (py). Varying the [Ti(OR)4] precursors (OR = iso-propoxide (OPri) or neo-pentoxide (ONep)) in toluene led to [(HOR)(4MP)3Ti(μ-4MP)]2 (OR = OPri (7), ONep (8)), which were structurally similar to 1. Lower stoichiometric reactions in toluene led to partial substitution by the 4MP ligands yielding [H][Ti(μ-4MP)(4MP)(ONep)3]2 (9). Independent of the stoichiometry, all of the Ti derivatives were found to be red in color, whereas the heavier congeners were colorless. Attempts to understand this phenomenon led to investigation with a series of varied -SH substituted phenols. From the reaction of H-2MP and H-3MP (2-mercaptophenol and 3-mercaptophenol, respectively), the isolated products had identical arrangements: [(ONep)2(2MP)Ti(μ,η2-2MP)]2 (10) and [(HOR)(3MP)M(μ-3MP)]2 (M/OR = Ti/ONep (11); Zr/OBut (12)) with a similar red color. Based on the simulated and observed UV-Vis spectra, it was reasoned that the color was generated due to a ligand-to-metal charge transfer for Ti that was not available for the larger congeners.
Polymer vesicles, or polymersomes, are being widely explored as synthetic analogs of lipid vesicles based on their stability, robustness, barrier properties, chemical versatility and tunable physical characteristics. Typical methods used to prepare giant-sized (> 4 μm) vesicles, however, are both time and labor intensive, yielding low numbers of intact polymersomes. Here, we present for the first time the use of gel-assisted rehydration for the rapid and high-yielding formation of giant (>4 μm) polymer vesicles (polymersomes). Using this method, polymersomes can be formed from a wide array of rehydration solutions including several different physiologically-compatible buffers and full cell culture media, making them readily useful for biomimicry studies. This technique is also capable of reliably producing polymersomes from different polymer compositions with far better yields and much less difficulty than traditional methods. Polymersome size is readily tunable by altering temperature during rehydration or adding membrane fluidizers to the polymer membrane, generating giant-sized polymersomes (>100 μm).
Several magnetized liner inertial fusion (MagLIF) experiments have been conducted on the Z accelerator at Sandia National Laboratories since late 2013. Measurements of the primary DD (2.45 MeV) neutrons for these experiments suggest that the neutron production is thermonuclear. Primary DD yields up to 3e12 with ion temperatures ∼2-3 keV have been achieved. Measurements of the secondary DT (14 MeV) neutrons indicate that the fuel is significantly magnetized. Measurements of down-scattered neutrons from the beryllium liner suggest ρRliner∼1g/cm2. Neutron bang times, estimated from neutron time-of-flight (nTOF) measurements, coincide with peak x-ray production. Plans to improve and expand the Z neutron diagnostic suite include neutron burn-history diagnostics, increased sensitivity and higher precision nTOF detectors, and neutron recoil-based yield and spectral measurements.
Here, the US Navy is developing a new suite of computational mechanics tools (Navy Enhanced Sierra Mechanics) for the prediction of ship response, damage, and shock environments transmitted to vital systems during threat weapon encounters. NESM includes fully coupled Euler-Lagrange solvers tailored to ship shock/damage predictions. NESM is optimized to support high-performance computing architectures, providing the physics-based ship response/threat weapon damage predictions needed to support the design and assessment of highly survivable ships. NESM is being employed to support current Navy ship design and acquisition programs while being further developed for future Navy fleet needs.
Natural luminosity and chemiluminescence imaging diagnostics were employed to investigate if a 50/50 blend by volume of tripropylene-glycol monomethyl ether (TPGME) and ultra-low sulfur #2 diesel certification fuel (CF) could enable leaner-lifted flame combustion (LLFC), a non-sooting mode of mixing-controlled combustion associated with equivalence ratios below approximately 2. The experiments were performed in a single-cylinder heavy-duty optical compression-ignition engine at three injection pressures and three dilution levels. Results indicate that TPGME addition effectively eliminated engine-out smoke emissions by curtailing soot production and/or increasing soot oxidation during and after the end of fuel injection. TPGME greatly reduced soot luminosity when compared with neat CF, but did not enable LLFC because the equivalence ratios at the lift-off length, φ(H), never reached the non-sooting limit and incandescence from hot soot within the combustion chambered remained visible. Concerning other engine-out emissions, injection pressure influenced the effects of TPGME addition on NOx emissions. HC and CO emissions were higher compared to the baseline fuel, likely due to the lower net heat of combustion of TPGME and the need to limit fuel-injection duration for valid optical measurements.
Accurate theoretical calculations of the nonlinear elastic response of strong solids (e.g., diamond) constitute a fundamental and important scientific need for understanding the response of such materials and for exploring the potential synthesis and design of novel solids. However, without corresponding experimental data, it is difficult to select between predictions from different theoretical methods. Recently the complete set of third-order elastic constants (TOECs) for diamond was determined experimentally, and the validity of various theoretical approaches to calculate the same may now be assessed. We report on the use of density functional theory (DFT) methods to calculate the six third-order elastic constants of diamond. Two different approaches based on homogeneous deformations were used: (1) an energy-strain fitting approach using a prescribed set of deformations, and (2) a longitudinal stress-strain fitting approach using uniaxial compressive strains along the [100], [110], and [111] directions, together with calculated pressure derivatives of the second-order elastic constants. The latter approach provides a direct comparison to the experimental results. The TOECs calculated using the energy-strain approach differ significantly from the measured TOECs. In contrast, calculations using the longitudinal stress-uniaxial strain approach show good agreement with the measured TOECs and match the experimental values significantly better than the TOECs reported in previous theoretical studies. Our results on diamond have demonstrated that, with proper analysis procedures, first-principles calculations can indeed be used to accurately calculate the TOECs of strong solids.
Palladium is an attractive material for hydrogen and hydrogen-isotope storage applications due to its properties of large storage density and high diffusion of lattice hydrogen. When considering tritium storage, the material's structural and mechanical integrity is threatened by both the embrittlement effect of hydrogen and the creation and evolution of additional crystal defects (e.g., dislocations, stacking faults) caused by the formation and growth of helium-3 bubbles. Using recently developed inter-atomic potentials for the palladium-silver-hydrogen system, we perform large-scale atomistic simulations to examine the defect-mediated mechanisms that govern helium bubble growth. Our simulations show the evolution of a distribution of material defects, and we compare the material behavior displayed with expectations from experiment and theory. We also present density functional theory calculations to characterize ideal tensile and shear strengths for these materials, which enable the understanding of how and why our developed potentials either meet or confound these expectations.
Yang, Yang; Burghoff, David; Hayton, Darren J.; Gao, Jian R.; Reno, John L.; Hu, Qing
The terahertz region is of great importance for spectroscopy since many molecules have absorption fingerprints there. Frequency combs based on terahertz quantum cascade lasers feature broadband coverage and high output powers in a compact package, making them an attractive option for broadband spectroscopy. Here, we demonstrate the first multiheterodyne spectroscopy using two terahertz quantum cascade laser combs. Over a spectral range of 250 GHz, we achieve average signal-to-noise ratios of 34 dB using cryogenic detectors and 24 dB using room-temperature detectors, all in just 100 µs. As a proof of principle, we use these combs to measure the broadband transmission spectrum of etalon samples and show that, with proper signal processing, it is possible to extend the multiheterodyne spectroscopy to quantum cascade laser combs operating in pulsed mode. This greatly expands the range of quantum cascade lasers that could be suitable for these techniques and allows for the creation of completely solid-state terahertz laser spectrometers.
Alam, Todd M.; Nyman, May; Liao, Zuolei; Yates, Jonathan
Solid-state 1H magic-angle spinning (MAS) NMR was used to investigate local proton environments in anhydrous [UO2(OH)2] (α-UOH) and hydrated uranyl hydroxide [(UO2)4O(OH)6.5H2O (metaschoepite). For the metaschoepite material, proton resonances of the μ2-OH hydroxyl and interlayer waters were resolved, with twodimensional (2D) double-quantum (DQ) 1H-1H NMR correlation experiments revealing strong dipolar interactions between these different proton species. The experimental NMR results were combined with first-principles CASTEP GIPAW (gauge including projector-augmented wave) chemical shift calculations to develop correlations between hydrogenbond strength and observed 1H NMR chemical shifts. These NMR correlations allowed characterization of local hydrogenbond environments in uranyl U24 capsules and of changes in hydrogen bonding that occurred during thermal dehydration of metaschoepite.
Here, the reaction of Group 4 metal alkoxides ([M(OR)4]) with the potentially bidentate ligand, 2-hydroxy-pyridine (2-HO-(NC5H4) or H-PyO), led to the isolation of a family of compounds. The products isolated from the reaction of [M(OR)4] [where M = Ti, Zr, or Hf; OR = OPri (OCH(CH3)2), OBut (OC(CH3)3), or ONep (OCH2C(CH3)3] under a variety of stoichiometries with H-PyO were identified by single crystal X-ray diffraction as [(OPri)2(PyO-κ2(O,N))Ti(μ-OPri)]2, [(ONep)2Ti(μ(O)-PyO-κ2(O,N))2(μ-ONep)Ti(ONep)3], [(ONep)2Ti(μ(O)-PyO-κ2(O,N))(η1(N),μ(O)-PyO)(μ-O)Ti(ONep)2]2, [H][(PyO-κ2(O,N))(η1(O)-PyO)Ti(ONep)3], [(OR)2Zr(μ(O)-PyO-κ2(O,N))2(μ-OR)Zr(OR)3] (OR = OBut, ONep), [(OR)2Zr(μ(O,N)-PyO-κ2(O,N))2(μ(O,N)-PyO)Zr(OR)3] (OR = OBut, ONep), [[(OBut)2Zr(μ(O)-PyO-(κ2(N,O))(μ(O,N)-PyO)2Zr(OBut)](μ3-O)]2, [[(ONep)(PyO-κ2(N,O))Zr(μ(O,N)-PyO-κ2(N,O))2(μ(O)-PyO-κ2(N,O))Zr(ONep)](μ3-O)]2, [(OBut)(PyO-κ2(O,N))Zr(μ(O)-PyO-κ2(O,N))2((μ(O,N)-PyO)Zr(OBut)3], [(OBut)2Hf(μ(O)-PyO-κ2(N,O))2(μ-OBut)Hf(OBut)3], [(OR)2 M(μ(O)-PyO-κ2(N,O))2(μ(O,N)-PyO)M(OR)3] (OR = OBut, ONep), and [(ONep)3Hf(μ-ONep)(η1(N),μ(O)-PyO)]2Hf(ONep)2·tol. The structural diversity of the binding modes of the PyO led to a number of novel structure types in comparison to other pyridine alkoxy derivatives. The majority of compounds adopt a dinuclear arrangement but oxo-based tetra-, tri-, and monomers were observed as well. Compounds 1–12 were further characterized using a variety of analytical techniques including Fourier Transform Infrared Spectroscopy, elemental analysis, and multinuclear NMR spectroscopy.
Interactions between CH4, COOH, NH3, OH, SH and armchair (n,n) (n=4,7,14) and zigzag (n,0) (n=7,12,25) single-walled carbon nanotubes (SWCNTs) have been systematically investigated within the framework of dispersion-corrected density functional theory (DFT-D2). Endohedral and exohedral molecular adsorption on SWCNT walls is energetically unfavorable or weak, despite the use of C6/r6 pairwise London-dispersion corrections. The effects of pore size and chirality on the molecule/SWCNTs interaction were also assessed. Chemisorption of COOH, NH3, OH and SH at SWCNT edge sites was examined using a H-capped (7,0) SWCNT fragment and its impact on electrophilic, nucleophilic and radical attacks was predicted by means of Fukui functions.
We consider the problem of finding a mesh such that 1) it is the closest, with respect to a suitable metric, to a given source mesh having the same connectivity, and 2) the volumes of its cells match a set of prescribed positive values that are not necessarily equal to the cell volumes in the source mesh. This volume correction problem arises in important simulation contexts, such as satisfying a discrete geometric conservation law and solving transport equations by incremental remapping or similar semi-Lagrangian transport schemes. In this paper we formulate volume correction as a constrained optimization problem in which the distance to the source mesh defines an optimization objective, while the prescribed cell volumes, mesh validity and/or cell convexity specify the constraints. We solve this problem numerically using a sequential quadratic programming (SQP) method whose performance scales with the mesh size. To achieve scalable performance we develop a specialized multigrid-based preconditioner for optimality systems that arise in the application of the SQP method to the volume correction problem. Numerical examples illustrate the importance of volume correction, and showcase the accuracy, robustness and scalability of our approach.
Solving the two-state master equation with time-dependent rates, the ubiquitous driven bistable system, is a long-standing problem that does not permit a complete solution for all driving rates. Here we show an accurate approximation to this problem by considering the system in the control parameter regime. The results are immediately applicable to a diverse range of bistable systems including single-molecule mechanics.
This report describes the third set of tests (the “DCLa shaker tests”) of an instrumented surrogate PWR fuel assembly. The purpose of this set of tests was to measure strains and accelerations on Zircaloy-4 fuel rods when the PWR assembly was subjected to rail and truck loadings simulating normal conditions of transport when affixed to a multi-axis shaker. This is the first set of tests of the assembly simulating rail normal conditions of transport.
We present a study of the 'snap-back' regime of resistive switching hysteresis in bipolar TaOx memristors, identifying power signatures in the electronic transport. Using a simple model based on the thermal and electric field acceleration of ionic mobilities, we provide evidence that the 'snap-back' transition represents a crossover from a coupled thermal and electric-field regime to a primarily thermal regime, and is dictated by the reconnection of a ruptured conducting filament. We discuss how these power signatures can be used to limit filament radius growth, which is important for operational properties such as power, speed, and retention.
This report contains a draft Component Interface Specification (CIS) for an application controlling signal detection calculations. It is an example of the contents and level of detail of information in a CIS. The classes, interfaces, and data types in this report reflect current understanding of system concepts and potential implementation patterns but should not be interpreted as containing the finalized interface specifications, classes, etc. The primary purpose of this report is to discuss the potential OSD APIs represented in class diagrams for the Waveform, QC Mask, and Signal Detection Repository interfaces.
In an effort to develop a general thermodynamic model from first-principles to describe the mixing behavior of lipid membranes, we examined lipid mixing induced by targeted binding of small (Green Fluorescent Protein (GFP)) and large (nanolipoprotein particles (NLPs)) structures to specific phases of phase-separated lipid bilayers. Phases were targeted by incorporation of phase-partitioning iminodiacetic acid (IDA)-functionalized lipids into ternary lipid mixtures consisting of DPPC, DOPC, and cholesterol. GFP and NLPs, containing histidine tags, bound the IDA portion of these lipids via a metal, Cu2+, chelating mechanism. In giant unilamellar vesicles (GUVs), GFP and NLPs bound to the Lo domains of bilayers containing DPIDA, and bound to the Ld region of bilayers containing DOIDA. At sufficiently large concentrations of DPIDA or DOIDA, lipid mixing was induced by bound GFP and NLPs. The validity of the thermodynamic model was confirmed when it was found that the statistical mixing distribution as a function of crowding energy for smaller GFP and larger NLPs collapsed to the same trend line for each GUV composition. Moreover, results of this analysis show that the free energy of mixing for a ternary lipid bilayer consisting of DOPC, DPPC, and cholesterol varied from 7.9 × 10-22 to 1.5 × 10-20 J/lipid at the compositions observed, decreasing as the relative cholesterol concentration was increased. It was discovered that there appears to be a maximum packing density, and associated maximum crowding pressure, of the NLPs, suggestive of circular packing. A similarity in mixing induced by NLP1 and NLP3 despite large difference in projected areas was analytically consistent with monovalent (one histidine tag) versus divalent (two histidine tags) surface interactions, respectively. In addition to GUVs, binding and induced mixing behavior of NLPs was also observed on planar, supported lipid multibilayers. The mixing process was reversible, with Lo domains reappearing after addition of EDTA for NLP removal.
Simulations of the US light duty vehicle stock help policy makers, investors, and auto manufacturers make informed decisions to influence the future of the stock and its associated green house gas emissions. Such simulations require an underlying framework that captures the key elements of consumer purchasing decisions, which can be uncertain. This uncertainty in a simulation’s logic is usually convolved with uncertainty in the underlying assumptions about the futures of energy prices and technology innovation and availability. By comparing simulated alternative energy vehicle (AEV) sales to historical sales data, one can assess the simulation’s ability to capture the dynamics of consumer choice, independent of many of those underlying uncertainties, thereby determining the factors that most strongly impact sales. The market for diesel vehicles, hybrid electric vehicles, and to a lesser extent plug-in hybrid electric vehicles and all-electric vehicles, has now matured sufficiently to make such a study possible. In this work, we measure the results of the Sandia ParaChoice model under a variety of input assumptions against historical sales data. Here, we observe that (1) the underlying simulation logic is sound, capturing key drivers of consumer choice, (2) AEV model availability has a significant impact on sales, and (3) AEV consumers are very likely aware of purchasing incentives and factoring those incentives into their purchasing decisions.
2016 IEEE/ACES International Conference on Wireless Information Technology, ICWITS 2016 and System and Applied Computational Electromagnetics, ACES 2016 - Proceedings
We explore how reliable the ALEGRA MHD code is in its static limit. Also, we explore (in the quasi-static approximation) the process of evolution of the magnetic fields inside and outside an inclusion and the parameters for which the quasi-static approach provides for self-consistent results.
Quasi-classical trajectory (QCT) calculations are used to study state-specific ro-vibrational energy exchange and dissociation in the O2 + O system. Atom-diatom collisions with energy between 0.1 and 20 eV are calculated with a double many body expansion potential energy surface by Varandas and Pais [Mol. Phys. 65, 843 (1988)]. Inelastic collisions favor mono-quantum vibrational transitions at translational energies above 1.3 eV although multi-quantum transitions are also important. Post-collision vibrational favoring decreases first exponentially and then linearly as Δv increases. Vibrationally elastic collisions (Δv = 0) favor small ΔJ transitions while vibrationally inelastic collisions have equilibrium post-collision rotational distributions. Dissociation exhibits both vibrational and rotational favoring. New vibrational-translational (VT), vibrational-rotational-translational (VRT) energy exchange, and dissociation models are developed based on QCT observations and maximum entropy considerations. Full set of parameters for state-to-state modeling of oxygen is presented. The VT energy exchange model describes 22 000 state-to-state vibrational cross sections using 11 parameters and reproduces vibrational relaxation rates within 30% in the 2500–20 000 K temperature range. The VRT model captures 80 × 106 state-to-state ro-vibrational cross sections using 19 parameters and reproduces vibrational relaxation rates within 60% in the 5000–15 000 K temperature range. The developed dissociation model reproduces state-specific and equilibrium dissociation rates within 25% using just 48 parameters. The maximum entropy framework makes it feasible to upscale ab initio simulation to full nonequilibrium flow calculations.
The SNL Sierra Mechanics code suite is designed to enable simulation of complex multiphysics scenarios. The code suite is composed of several specialized applications which can operate either in standalone mode or coupled with each other. Arpeggio is a supported utility that enables loose coupling of the various Sierra Mechanics applications by providing access to Framework services that facilitate the coupling. More importantly Arpeggio orchestrates the execution of applications that participate in the coupling. This document describes the various components of Arpeggio and their operability. The intent of the document is to provide a fast path for analysts interested in coupled applications via simple examples of its usage.
The verification process is intended to demonstrate that a code is solving the governing equations correctly. Verification problems consist of analytical solutions to the mathematical model equations, derived analytical solutions based on an equivalent source term generation procedure (i.e., manufactured solutions), and established numerical bench mark solutions.
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 (Re < 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.
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.
As renewable energy penetration rates continue to increase in power systems worldwide, new challenges arise for system operators in both regulated and deregulated electricity markets to solve the security-constrained coal-fired unit commitment problem with intermittent generation (due to renewables) and uncertain load, in order to ensure system reliability and maintain cost effectiveness. In this paper, we study a security-constrained coal-fired stochastic unit commitment model, which we use to enhance the reliability unit commitment process for day-ahead power system operations. In our approach, we first develop a deterministic equivalent formulation for the problem, which leads to a large-scale mixed-integer linear program. Then, we verify that the turn on/off inequalities provide a convex hull representation of the minimum-up/down time polytope under the stochastic setting. Next, we develop several families of strong valid inequalities mainly through lifting schemes. In particular, by exploring sequence independent lifting and subadditive approximation lifting properties for the lifting schemes, we obtain strong valid inequalities for the ramping and general load balance polytopes. Finally, branch-and-cut algorithms are developed to employ these valid inequalities as cutting planes to solve the problem. Our computational results verify the effectiveness of the proposed approach.
The numerical integration of constitutive models in computational solid mechanics codes allows for the solution of boundary value problems involving complex material behavior. Metal plasticity models, in particular, have been instrumental in the development of these codes. Here, most plasticity models implemented in computational codes use an isotropic von Mises yield surface. The von Mises, of J2, yield surface has a simple predictor-corrector algorithm - the radial return algorithm - to integrate the model.
One of the most critical challenges for high-performance computing (HPC) scientific visualization is execution on massively threaded processors. Of the many fundamental changes we are seeing in HPC systems, one of the most profound is a reliance on new processor types optimized for execution bandwidth over latency hiding. Our current production scientific visualization software is not designed for these new types of architectures. To address this issue, the VTK-m framework serves as a container for algorithms, provides flexible data representation, and simplifies the design of visualization algorithms on new and future computer architecture.
Subsurface geologic formations used for extracting resources such as oil and gas can subsequently be used as a storage reservoir for the common greenhouse gas CO2, a concept known as Carbon Capture and Storage (CCS). Pre-existing wellbores penetrate the reservoirs where supercritical CO2 is to be injected. These wellbores can potentially be a pathway for contamination if CO2 leaks through wellbore flaws to an overlying aquifer or the atmosphere. Characterizing wellbore integrity and providing zonal isolation by repairing these wellbore flaws is of critical importance to the long-term isolation of CO2 and success of CCS. This research aims to characterize the microannulus region of the cement sheath-steel casing interface in terms of its compressibility and permeability. A mock-up of a wellbore system was used for lab-scale testing. Specimens, consisting of a cement sheath cast on a steel casing with microannuli, were subjected to confining pressures and casing pressures in a pressure vessel that allows simultaneous measurement of gas flow along the axis of the specimen. The flow was interpreted as the hydraulic aperture of the microannuli. Numerical models are used to analyze stress and displacement conditions along the casing-cement interface. These numerical results provide good agreement with closed-form elastic solutions. Numerical models incorporating flaws of varying dimensions along the casing-cement interface were then developed to describe the microannulus region. A joint model is used to describe the hydraulic aperture of the microannulus region, whose mechanical stiffness is altered in response to the imposed stress state across the joint interface. The aperture-stress behavior is based upon laboratory measurements of hydraulic aperture as a function of imposed stress conditions. This investigation found that microannulus permeability can satisfactorily be described by a joint model and that the constitutive model imposed in a numerical simulation can play a significant role in the solution behavior and agreement to experimental data. Recommendations for future work include an application of the joint model with a thermally active large-scale reservoir coupled with pore pressure caused by dynamic CO2 injection and subsequent microannulus region affects.
This Phase I Environmental Baseline Survey (EBS) provides the findings of a survey and assessment for termination of an existing easement granted to the Department of Energy (DOE) for the installation of a new communications cable in support of the 6000 Igloo Complex located on KAFB, New Mexico. The purpose of this EBS is to: 1. Document the nature, magnitude, and extent of any environmental contamination of the property. 2. Identify potential environmental contamination liabilities associated with the property. 3. Develop sufficient information to assess the health and safety risks. 4. Ensure adequate protection for human health and the environment related to a specific property. 5. Determine possible effects of contamination on property valuation, and serve as the basis for notice of environmental condition for applicable federal or local real property disclosure requirements.
Deep borehole disposal (DBD) has been suggested as an option for disposing spent nuclear fuel in a number of countries, including several countries that are subject to international safeguards. While potential benefits of deep borehole disposal include increased safety, reduced cost, and greater flexibility, the method could also impact the implementation of international safeguards. DBD presents some unique safeguards challenges compared to a conventional MGR. These challenges include 1) verifying borehole design below the surface; 2) strong reliance on CoK up to and including disposal; 3) limitations on the ability to observe or verify successfully emplaced canisters; and 4) successfully monitoring a closed and sealed DBD facility over the long term. In some cases, such challenges may prove easier for a DBD facility than for a conventional MGR, others more difficult, and still others may require new methodologies (or existing methodologies newly applied to safeguards). Long-term monitoring in particular might be somewhat less onerous.
Modeling of heat extraction in Enhanced Geothermal Systems is presented. The study builds on recent studies on the use of directional wells to improve heat transfer between doublet injection and production wells. The current study focuses on the influence of fracture orientation on production temperature in deep low permeability geothermal systems, and the effects of directional drilling and separation distance between boreholes on heat extraction. The modeling results indicate that fracture orientation with respect to the well-pair plane has significant influence on reservoir thermal drawdown. The vertical well doublet is impacted significantly more than the horizontal well doublet.
GeoTess is a model parameterization and software support library that manages the construction, population, storage, and interrogation of data stored in 2D and 3D Earth models. The software is available in Java and C++, with a C interface to the C++ library. The software has been tested on Linux, Mac, Sun, and PC platforms. It is open source and is available online (see Data and Resources).
Here, Integrated Computational Materials Engineering (ICME) is a relatively new methodology full of tremendous potential to revolutionize how science, engineering and manufacturing work together. ICME was motivated by the desire to derive greater understanding throughout each portion of the development life cycle of materials, while simultaneously reducing the time between discovery to implementation [1,2].
Flip-chip heterogeneously integrated n-p-n InGaP/GaAs heterojunction bipolar transistors (HBTs) with integrated thermal management on wide-bandgap AlN substrates followed by GaAs substrate removal are demonstrated. Without thermal management, substrate removal after integration significantly aggravates self-heating effects, causing poor $I$-$V$ characteristics due to excessive device self-heating. An electrothermal codesign scheme is demonstrated that involves simulation (design), thermal characterization, fabrication, and evaluation. Thermoreflectance thermal imaging, electrical-temperature sensitive parameter-based thermometry, and infrared thermography were utilized to assess the junction temperature rise in HBTs under diverse configurations. In order to reduce the thermal resistance of integrated devices, passive cooling schemes assisted by structural modification, i.e., positioning indium bump heat sinks between the devices and the carrier, were employed. By implementing thermal heat sinks in close proximity to the active region of flip-chip integrated HBTs, the junction-to-baseplate thermal resistance was reduced over a factor of two, as revealed by junction temperature measurements and improvement of electrical performance. The suggested heterogeneous integration method accounts for not only electrical but also thermal requirements providing insight into realization of advanced and robust III-V/Si heterogeneously integrated electronics.
IEEE Transactions on Terahertz Science and Technology
Mitrofanov, Oleg; Khromova, Irina; Siday, Thomas; Thompson, Robert J.; Ponomarev, Andrey N.; Brener, Igal; Reno, John L.
We present the temporal evolution of the terahertz (THz) field leading to the excitation of plasmonic resonances in carbon microfibers. The field evolution is mapped in space and time for the 3/2 wavelength resonance using a subwavelength aperture THz near-field probe with an embedded THz photoconductive detector. The excitation of surface waves at the fiber tips leads to the formation of a standing wave along the fiber. Local THz time-domain spectroscopy at one of the standing wave crests shows a clear third-order resonance peak at 1.65 THz, well described by the Lorentz model. This application of the subwavelength aperture THz near-field microscopy for mode mapping and local spectroscopy demonstrates the potential of near-field methods for studies of subwavelength plasmonic THz resonators.
Two fundamental approximations in macroscale solid-mechanics modeling are (1) the assumption of scale separation in homogenization theory and (2) the use of a macroscopic plasticity material model that represents, in a mean sense, the multitude of inelastic processes occurring at the microscale. With the goal of quantifying the errors induced by these approximations on engineering quantities of interest, we perform a set of direct numerical simulations (DNS) in which polycrystalline microstructures are embedded throughout a macroscale structure. The largest simulations model over 50,000 grains. The microstructure is idealized using a randomly close-packed Voronoi tessellation in which each polyhedral Voronoi cell represents a grain. An face centered cubic crystal-plasticity model is used to model the mechanical response of each grain. The overall grain structure is equiaxed, and each grain is randomly oriented with no overall texture. The detailed results from the DNS simulations are compared to results obtained from conventional macroscale simulations that use homogeneous isotropic plasticity models. The macroscale plasticity models are calibrated using a representative volume element of the idealized microstructure. Ultimately, we envision that DNS modeling will be used to gain new insights into the mechanics of material deformation and failure.
Demonstrate algorithm-based resilience to silent data corruption (SDC) and hard faults in a task-based domain-decomposition preconditioner for elliptic PDEs.
Explore scalability of a resilient task-based domain decomposition preconditioner for elliptic PDEs. Selective reliability to study the impact of different levels of simulated SDC and hard faults. Explore interplay between the application resilience, and the role of the server-client programming model.
The Bureau of Land Management (BLM), US Department of the Interior has asked Sandia National Laboratories (SNL) to perform scientific studies relevant to technical issues that arise in the development of co-located resources of potash and petroleum in southeastern New Mexico in the Secretary’s Potash Area. The BLM manages resource development, issues permits and interacts with the State of New Mexico in the process of developing regulations, in an environment where many issues are disputed by industry stakeholders. The present report is a deliverable of the study of the potential for gas migration from a wellbore to a mine opening in the event of wellbore leakage, a risk scenario about which there is disagreement among stakeholders and little previous site specific analysis. One goal of this study was to develop a framework that required collaboratively developed inputs and analytical approaches in order to encourage stakeholder participation and to employ ranges of data values and scenarios. SNL presents here a description of a basic risk assessment (RA) framework that will fulfill the initial steps of meeting that goal. SNL used the gas migration problem to set up example conceptual models, parameter sets and computer models and as a foundation for future development of RA to support BLM resource development.
The Gamma Detector Response and Analysis Software–Detector Response Function (GADRAS-DRF) application computes the response of gamma-ray and neutron detectors to incoming radiation. This manual provides step-by-step procedures to acquaint new users with the use of the application. The capabilities include characterization of detector response parameters, plotting and viewing measured and computed spectra, analyzing spectra to identify isotopes, and estimating source energy distributions from measured spectra. GADRAS-DRF can compute and provide detector responses quickly and accurately, giving users the ability to obtain usable results in a timely manner (a matter of seconds or minutes).
DYMATICA (DYnamic Multi-scale Assessment Tool for Integrated Cognitive-behavioral Actions) is a computational approach to help decision makers better understand and anticipate likely responses and decision calculus of groups and individuals to geopolitical situations. DYMATICA models are designed to simulate geopolitical, psychosocial, and economic phenomenon subject to key physical constrains and conditions.