Publications

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This is the definitive user manual for the I FPACK 2 package in the Trilinos project. I FPACK 2 pro- vides implementations of iterative algorithms (e.g., Jacobi, SOR, additive Schwarz) and processor- based incomplete factorizations. I FPACK 2 is part of the Trilinos T PETRA solver stack, is templated on index, scalar, and node types, and leverages node-level parallelism indirectly through its use of T PETRA kernels. I FPACK 2 can be used to solve to matrix systems with greater than 2 billion rows (using 64-bit indices). Any options not documented in this manual should be considered strictly experimental .

CdS homoepitaxy growth was performed by molecular dynamics using different substrate orientations and structures in order to analyze the CdS crystallinity. As anticipated from thermodynamics of homoepitaxy, highly crystalline films with only point defects were obtained on substrates with rectangular surface geometries, including [112¯] zinc blende (ZB), [101¯0] wurtzite (WZ), [112¯0] WZ, [110] ZB, [010] ZB, and [1101110] ZB. In contrast, films grown on substrates with hexagonal surface geometries, corresponding to the [0001] WZ and [111] ZB growth directions, showed structures with a large number of defects including; anti-sites, vacancies, stacking faults, twinning, and polytypism. WZ and ZB transitions and grain boundaries are identified using a lattice identification algorithm and represented graphically in a structural map. A dislocation analysis was performed to detect, identify, and quantify linear defects within the atomistic data. Systematic simulations using different temperatures, deposition rates, and substrate polarities were perform to analyze the trends of dislocation densities on [0001] WZ direction and showed persistent polytypism. The polytypism observed in the films grown on the substrates with hexagonal surface geometry is attributed to the similar formation energies of the WZ and ZB phases.

Welcome to CUBIT, the Sandia National Laboratory automated mesh generation toolkit. CUBIT is a full-featured software toolkit for robust generation of two- and three-dimensional finite element meshes (grids) and geometry preparation. Its main goal is to reduce the time to generate meshes, particularly large hex meshes of complicated, interlocking assemblies. It is a solidmodeler based preprocessor that meshes volumes and surfaces for finite element analysis.

The efficiency of ultraviolet (UV) light-emitting diodes (LEDs) is critically limited by absorption losses in p-type and metal layers. In this work, surface-roughening-based light extraction structures were combined with tunneling-based top-layer contacts to achieve highly efficient top-side light extraction in UV LEDs. By using self-assembled Ni nanoclusters as an etch mask, the top surface-roughened LEDs were found to enhance the external quantum efficiency by over 40% for UV LEDs with a peak emission wavelength of 326 nm. The method described here can be used for fabricating highly efficient UV LEDs without the need for complex manufacturing techniques such as flip chip bonding.

We present a method for computing lower bounds in the progressive hedging algorithm (PHA) for two-stage and multi-stage stochastic mixed-integer programs. Computing lower bounds in the PHA allows one to assess the quality of the solutions generated by the algorithm contemporaneously. The lower bounds can be computed in any iteration of the algorithm by using dual prices that are calculated during execution of the standard PHA. We report computational results on stochastic unit commitment and stochastic server location problem instances, and explore the relationship between key PHA parameters and the quality of the resulting lower bounds.

In this work, a crystal plasticity-finite element (CP-FE) model is used to investigate the effects of microstructural variability at a notch tip in tantalum single crystals and polycrystals. It is shown that at the macroscopic scale, the mechanical response of single crystals is sensitive to the crystallographic orientation while the response of polycrystals shows relatively small susceptibility to it. However, at the microscopic scale, the local stress and strain fields in the vicinity of the crack tip are completely determined by the local crystallographic orientation at the crack tip for both single and polycrystalline specimens with similar mechanical field distributions. Variability in the local metrics used (maximum von Mises stress and equivalent plastic strain at 3% deformation) for 100 different realizations of polycrystals fluctuates by up to a factor of 2-7 depending on the local crystallographic texture. Comparison with experimental data shows that the CP model captures variability in stress-strain response of polycrystals that can be attributed to the grain-scale microstructural variability. This work provides a convenient approach to investigate fluctuations in the mechanical behavior of polycrystalline materials induced by grain morphology and crystallographic orientations.

High-performance computing (HPC) systems enable scientists to numerically model complex phenomena in many important physical systems. The next major milestone in the development of HPC systems is the construction of the rst supercomputer capable executing more than an exa op, 10¹⁸ oating point operations per second. On systems of this scale, failures will occur much more frequently than on current systems. As a result, resilience is a key obstacle to building next-generation extremescale systems. Coordinated checkpointing is currently the most widely-used mechanism for handling failures on HPC systems. Although coordinated checkpointing remains e ective on current systems, increasing the scale of today's systems to build next-generation systems will increase the cost of fault tolerance as more and more time is taken away from the application to protect against or recover from failure. Rollback avoidance techniques seek to mitigate the cost of checkpoint/restart by allowing an application to continue its execution rather than rolling back to an earlier checkpoint when failures occur. These techniqes include failure prediction and preventive migration, replicated computation, fault-tolerant algorithms, and softwarebased memory fault correction. In this thesis, we examine how rollback avoidance techniques can be used to address failures on extreme-scale systems. Using a combination of analytic modeling and simulation, we evaluate the potential impact of rollback avoidance on these systems. We then present a novel rollback avoidance technique that exploits similarities in application memory. Finally, we examine the feasibility of using this technique to protect against memory faults in kernel memory.

We report on the development of a highly miniaturized vacuum package for use in an atomic clock utilizing trapped ytterbium-171 ions. The vacuum package is approximately 1 cm3 in size and contains a linear quadrupole RF Paul ion trap, miniature neutral Yb sources, and a non-evaporable getter pump. We describe the fabrication process for making the Yb sources and assembling the vacuum package. To prepare the vacuum package for ion trapping, it was evacuated, baked at a high temperature, and then back filled with a helium buffer gas. Once appropriate vacuum conditions were achieved in the package, it was sealed with a copper pinch-off and was subsequently pumped only by the non-evaporable getter. We demonstrated ion trapping in this vacuum package and the operation of an atomic clock, stabilizing a local oscillator to the 12.6 GHz hyperfine transition of 171Y b+. The fractional frequency stability of the clock was measured to be 2 × 10-11/τ1/2.

We present a simple algorithm for identifying periods of time with broadband global horizontal irradiance (GHI) similar to that occurring during clear sky conditions from a time series of GHI measurements. Other available methods to identify these periods do so by identifying periods with clear sky conditions using additional measurements, such as direct or diffuse irradiance. Our algorithm compares characteristics of the time series of measured GHI with the output of a clear sky model without requiring additional measurements. We validate our algorithm using data from several locations by comparing our results with those obtained from a clear sky detection algorithm, and with satellite and ground-based sky imagery.

Hydraulic fracture stimulation of low permeability reservoir rocks is an established and cross-cutting technology for enhancing hydrocarbon production in sedimentary formations and increasing heat exchange in crystalline geothermal systems. Whereas the primary measure of success is the ability to keep the newly generated fractures sufficiently open, long-term reservoir management requires a knowledge of the spatial extent, morphology, and distribution of the fractures-knowledge primarily informed by microseismic and ground deformation monitoring. To minimize the uncertainty associated with interpreting such data, we investigate through numerical simulation the usefulness of direct-current (DC) resistivity data for characterizing subsurface fractures with elevated electrical conductivity by considering a geophysical experiment consisting of a grounded current source deployed in a steel cased borehole. In doing so, the casing efficiently energizes the fractures with steady current. Finite element simulations of this experiment for a horizontal well intersecting a small set of vertical fractures indicate that the fractures manifest electrically in (at least) two ways: (1) a local perturbation in electric potential proximal to the fracture set, with limited farfield expression and (2) an overall reduction in the electric potential along the borehole casing due to enhanced current flow through the fractures into the surrounding formation. The change in casing potential results in a measurable effect that can be observed far from fractures themselves. Under these conditions, our results suggest that farfield, timelapse measurements of DC potentials can be interpreted by simple, linear inversion for a Coulomb charge distribution along the borehole path, including a local charge perturbation due to the fractures. This approach offers an inexpensive method for detecting and monitoring the time-evolution of electrically conducting fractures while ultimately providing an estimate of their effective conductivity - the latter providing an important measure independent of seismic methods on fracture shape, size, and hydraulic connectivity.

BACKGROUND The current outbreak of Ebola virus disease (EVD) in West Africa has attacked 24000 people, killed more than 10000 and disrupted social life. METHODS We studied retrospectively the clinical presentation and risk factors for fatal outcome in EVD among all patients admitted to the Ebola Treatment Center in Moyamba District, Sierra Leone. RESULTS Among a total of 88 admitted patients, eighty-two were tested by PCR and 31 (38%) were positive for Ebola virus. Ninety percent reported previous contact with EVD patients and 35% had participated in burials of EVD suspect deceased. No healthworkers were admitted. The most common symptoms on admission were weakness (97%), diarrhea (68%), fever (62%), loss of appetite (62%), vomiting (58%), pain in muscles (62%) and joints (55%), headache (55%), abdominal pain (45%) and conjunctivitis (42%). On admission, bleeding was present in one-third (11/31), while more than half (17/31) bled during the hospital stay. Fifty-eight percent (18/31) died, most within 4-11 days of onset. Significant predictors for fatal outcome were shorter time from onset to admission (P=0.02), high initial viral load (P<0.001), bleeding (P=0.004), and severe pain (P=0.001). The only two patients with hiccups died. CONCLUSIONS Bleeding was more common in our cohort than reported elsewhere during this epidemic, and predicted poor prognosis. Severe pain was common, particularly in fatal cases, and calls for improved and safe palliation, for instance with transdermal opiates. The lack of fever in one third of EBV cases may have implications for screening procedures and case definitions.

Dynamic stress-strain response of rigid closed-cell polymeric foams is investigated in this work by subjecting high toughness polyurethane foam specimens to direct impact with different projectile velocities and quantifying their deformation response with high speed stereo-photography together with 3D digital image correlation. The measured transient displacement field developed in the specimens during high stain rate loading is used to calculate the transient axial acceleration field throughout the specimen. A simple mathematical formulation based on conservation of mass is also proposed to determine the local change of density in the specimen during deformation. By obtaining the full-field acceleration and density distributions, the inertia stresses at each point in the specimen are determined through a non-parametric analysis and superimposed on the stress magnitudes measured at specimen ends to obtain the full-field stress distribution. The process outlined above overcomes a major challenge in high strain rate experiments with low impedance polymeric foam specimens, i.e. the delayed equilibrium conditions can be quantified.

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.

Shale is characterized by the predominant presence of nanometer-scale (1-100 nm) pores. The behavior of fluids in those pores directly controls shale gas storage and release in shale matrix and ultimately the wellbore production in unconventional reservoirs. Recently, it has been recognized that a fluid confined in nanopores can behave dramatically differently from the corresponding bulk phase due to nanopore confinement (Wang, 2014). CO₂ and H₂O, either preexisting or introduced, are two major components that coexist with shale gas (predominately CH₄) during hydrofracturing and gas extraction. Note that liquid or supercritical CO₂ has been suggested as an alternative fluid for subsurface fracturing such that CO₂ enhanced gas recovery can also serve as a CO₂ sequestration process. Limited data indicate that CO₂ may preferentially adsorb in nanopores (particularly those in kerogen) and therefore displace CH₄ in shale. Similarly, the presence of water moisture seems able to displace or trap CH₄ in shale matrix. Therefore, fundamental understanding of CH₄-CO₂-H₂O behavior and their interactions in shale nanopores is of great importance for gas production and the related CO₂ sequestration. This project focuses on the systematic study of CH₄-CO₂-H₂O interactions in shale nanopores under high-pressure and high temperature reservoir conditions. The proposed work will help to develop new stimulation strategies to enable efficient resource recovery from fewer and less environmentally impactful wells.

Fluorinated carbonates are pursued as liquid electrolyte solvents for high-voltage Li-ion batteries. Here we report aggregation of [Li+(FEC)3]n polymer species in fluoroethylene carbonate containing electrolytes and scrutinize the causes for this behavior.

Nanoscale control of matter is critical to the design of integrated nanosystems. Here, we describe a method to dynamically control directionality of microtubule (MT) motion using programmable magnetic fields. MTs are combined with magnetic quantum dots (i.e., MagDots) that are manipulated by external magnetic fields provided by magnetic nanowires. MT shuttles thus undergo both ATP-driven and externally-directed motion with a fluorescence component that permits simultaneous visualization of shuttle motion. This technology is used to alter the trajectory of MTs in motion and to pin MT motion. Such an approach could be used to evaluate the MT-kinesin transport system and could serve as the basis for improved lab-on-a-chip technologies based on MT transport.

In this study, we report a micropillar stress relaxation technique employing a stable displacement-controlled, in-situ scanning electron microscope indenter, and unusually large micropillars to precisely measure stress relaxation in electroplated nanocrystalline Ni thin films. The observed stress relaxation is significant under constant displacement: even well below the 0.2% offset yield strength, the stresses relax by ∼4% within a minute; in the work hardening regime, stress relaxes by ∼9% in 1 min. A logarithmic fit of the relaxation curves is consistent with an Arrhenius thermal activation of plasticity and suggests an activation volume in the vicinity of ∼10 b 3. The apparent and effective activation volumes diverge at lower strains, particularly in the elastic regime. These measurements are compared to similar measurements performed on free-standing thin film tensile coupons. Both methods yield similar results, thereby validating the applicability of pillar compression to capture time-dependent plasticity. To our knowledge, these are the first micropillar stress relaxation experiments on metals ever reported.

Polarization mode control is enhanced in wafer-fused vertical-cavity surface-emitting lasers emitting at 1310 nm wavelength by etching two symmetrically arranged arcs above the gain structure within the laser cavity. The intracavity patterning introduces birefringence and dichroism, which discriminates between the two polarization states of the fundamental transverse modes. We find that the cavity modifications define the polarization angle at threshold with respect to the crystal axes, and increase the gain anisotropy and birefringence on average, leading to an increase in the polarization switching current. As a result, experimental measurements are explained using the spin-flip model of VCSEL polarization dynamics.

The mechanical properties of materials systems are highly influenced by various features at the microstructural level. The ability to capture these heterogeneities and incorporate them into continuum-scale frameworks of the deformation behavior is considered a key step in the development of complex non-local models of failure. In this study, we present a modeling framework that incorporates physically-based realizations of polycrystalline aggregates from a phase field (PF) model into a crystal plasticity finite element (CP-FE) framework. Simulated annealing via the PF model yields ensembles of materials microstructures with various grain sizes and shapes. With the aid of a novel FE meshing technique, FE discretizations of these microstructures are generated, where several key features, such as conformity to interfaces, and triple junction angles, are preserved. The discretizations are then used in the CP-FE framework to simulate the mechanical response of polycrystalline α-iron. It is shown that the conformal discretization across interfaces reduces artificial stress localization commonly observed in non-conformal FE discretizations. The work presented herein is a first step towards incorporating physically-based microstructures in lieu of the overly simplified representations that are commonly used. In broader terms, the proposed framework provides future avenues to explore bridging models of materials processes, e.g. additive manufacturing and microstructure evolution of multi-phase multi-component systems, into continuum-scale frameworks of the mechanical properties.

A critical aspect of quantum mechanics is the nonlocal nature of the wave function, a characteristic that may yield unexpected coupling of nominally isolated systems. The capacity to detect this coupling can be vital in many situations, especially those in which its strength is weak. In this work, we address this problem in the context of mesoscopic physics, by implementing an electron-wave realization of a Fano interferometer using pairs of coupled quantum point contacts (QPCs). Within this scheme, the discrete level required for a Fano resonance is provided by pinching off one of the QPCs, thereby inducing the formation of a quasibound state at the center of its self-consistent potential barrier. Using this system, we demonstrate a form of nonequilibrium Fano resonance (NEFR), in which nonlinear electrical biasing of the interferometer gives rise to pronounced distortions of its Fano resonance. Our experimental results are captured well by a quantitative theoretical model, which considers a system in which a standard two-path Fano interferometer is coupled to an additional, intruder, continuum. According to this theory, the observed distortions in the Fano resonance arise only in the presence of coupling to the intruder, indicating that the NEFR provides a sensitive means to infer the presence of weak coupling between mesoscopic systems.

Efficient time integration is a necessity for dislocation dynamics simulations of work hardening to achieve experimentally relevant strains. In this work, an efficient time integration scheme using a high order explicit method with time step subcycling and a newly-developed collision detection algorithm are evaluated. First, time integrator performance is examined for an annihilating Frank-Read source, showing the effects of dislocation line collision. The integrator with subcycling is found to significantly out-perform other integration schemes. The performance of the time integration and collision detection algorithms is then tested in a work hardening simulation. The new algorithms show a 100-fold speed-up relative to traditional schemes. Subcycling is shown to improve efficiency significantly while maintaining an accurate solution, and the new collision algorithm allows an arbitrarily large time step size without missing collisions.

Hydrogen diffusion impacts the performance of solid-state hydrogen storage materials and contributes to the embrittlement of structural materials under hydrogen-containing environments. In atomistic simulations, the diffusion energy barriers are usually calculated using molecular statics simulations where a nudged elastic band method is used to constrain a path connecting the two end points of an atomic jump. This approach requires prior knowledge of the "end points". For alloy and defective systems, the number of possible atomic jumps with respect to local atomic configurations is tremendous. Even when these jumps can be exhaustively studied, it is still unclear how they can be combined to give an overall diffusion behavior seen in experiments. Here we describe the use of molecular dynamics simulations to determine the overall diffusion energy barrier from the Arrhenius equation. This method does not require information about atomic jumps, and it has additional advantages, such as the ability to incorporate finite temperature effects and to determine the pre-exponential factor. As a test case for a generic method, we focus on hydrogen diffusion in bulk aluminum. We find that the challenge of this method is the statistical variation of the results. However, highly converged energy barriers can be achieved by an appropriate set of temperatures, output time intervals (for tracking hydrogen positions), and a long total simulation time. Our results help elucidate the inconsistencies of the experimental diffusion data published in the literature. The robust approach developed here may also open up future molecular dynamics simulations to rapidly study diffusion properties of complex material systems in multidimensional spaces involving composition and defects.

The search for solid electrolytes with sufficiently high ionic conductivities and stabilities is underway to enable the commercial viability of all-solid-state rechargeable batteries. LiCB9H10 and NaCB9H10 compounds exhibit the most impressive superionic conductivities yet among complex-hydride-based materials, including this class of large-polyhedral-anion-based salts. The pseudoaromatic nature of the CB9H10 anions makes them relatively stable like their B12H122-, B10H102-, and CB11H122- cousins, rendering their salts prime candidates for incorporation into next-generation, all-solid-state devices. Preliminary cyclic voltammetry measurements indicate that only cathodic and anodic currents are observed near 0 v corresponding to Li/Na deposition on the Au electrode and Li/Na stripping, respectively, without signifi cant anodic currents, at least ≤ 5 v for both LiCB9H10 (363 K) and NaCB9H10 (303 K). The similar conductivity behaviors with temperature for LiCB9H10 and NaCB9H10 compared to those for LiCB11H12 and NaCB11H12 , and their order-of-magnitude enhancements over disordered NaCB9H10, irrespective of structural symmetries, further reinforces the notion that anion monovalency better facilitates high cation translational mobility in these large- polyhedral-anion-based systems.

Persistent neurogenesis in the dentate gyrus produces immature neurons with high intrinsic excitability and low levels of inhibition that are predicted to be more broadly responsive to afferent activity than mature neurons. Mounting evidence suggests that these immature neurons are necessary for generating distinct neural representations of similar contexts, but it is unclear how broadly responsive neurons help distinguish between similar patterns of afferent activity. Here we show that stimulation of the entorhinal cortex in mouse brain slices paradoxically generates spiking of mature neurons in the absence of immature neuron spiking. Immature neurons with high intrinsic excitability fail to spike due to insufficient excitatory drive that results from low innervation rather than silent synapses or low release probability. Our results suggest that low synaptic connectivity prevents immature neurons from responding broadly to cortical activity, potentially enabling excitable immature neurons to contribute to sparse and orthogonal dentate representations.

This milestone is focused on utilizing NMR and various gas chromatograph set ups (thermal conductivity and/ionizing detection) at SNL, to analyze the relative ratio of water and deuterated water in Ag-MOR samples of natural zeolite sent to SNL in FY15 by ORNL.

Grain boundary engineered materials are of immense interest for their resistance to hydrogen embrittlement. This work builds on the work undertaken in Part I on the thermodynamic stability and structure of misoriented grain boundaries vicinal to the Σ3 (111) <11¯0> (coherent-twin) boundary to examine hydrogen segregation to those boundaries. The segregation of hydrogen reflects the asymmetry of the boundary structure with the sense of rotation of the grains about the coherent-twin boundary, and the temperature-dependent structural transition present in one sense of misorientation. This work also finds that the presence of hydrogen affects a change in structure of the boundaries with increasing concentration. The structural change effects only one sense of misorientation and results in the reduction in length of the emitted stacking faults. Moreover, the structural change results in the generation of occupied sites populated by more strongly bound hydrogen. The improved understanding of misoriented twin grain boundary structure and the effect on hydrogen segregation resulting from this work is relevant to higher length-scale models. To that end, we examine commonly used metrics such as free volume and atomic stress at the boundary. In conclusion, free volume is found not to be useful as a surrogate for predicting the degree of hydrogen segregation, whereas the volumetric virial stress reliably predicts the locations of hydrogen segregation and exclusion at concentrations below saturation or the point where structural changes are induced by increasing hydrogen concentration.

A Fiscal Year (FY) 2016 Environmental Management Systems (EMS) objective for Division 2000 is to reduce solid waste being generated. The stated target for this objective was to conduct a waste assessment on one building occupied by Center 2700, Neutron Generator Enterprise.

The temperature dependence of grain boundary mobility is complex, varied, and rarely fits ideal Arrhenius behavior. This work presents a series of case studies of planar grain boundaries in a model FCC system that were previously demonstrated to exhibit a variety of temperature-dependent mobility behaviors. It is demonstrated that characterization of the mobility versus temperature plots is not sufficient to predict the atomic motion mechanism of the grain boundaries. Herein, the temperature-dependent motion and atomistic motion mechanisms of planar grain boundaries are driven by a synthetic, orientation-dependent, driving force. The systems studied include CSL boundaries with Σ values of 5, 7, and 15, including both symmetric and asymmetric boundaries. These boundaries represent a range of temperature-dependent trends including thermally activated, antithermal, and roughening behaviors. Examining the atomic-level motion mechanisms of the thermally activated boundaries reveals that each involves a complex shuffle, and at least one atom that changes the plane it resides on. The motion mechanism of the antithermal boundary is qualitatively different and involves an in-plane coordinated shuffle that rotates atoms about a fixed atom lying on a point in the coincident site lattice. Furthermore, this provides a mechanistic reason for the observed high mobility, even at low temperatures, which is due to the low activation energy needed for such motion. However, it will be demonstrated that this mechanism is not universal, or even common, to other boundaries exhibiting non-thermally activated motion. This work concludes that no single atomic motion mechanism is sufficient to explain the existence of non-thermally activated boundary motion.

Reverse-transcription-loop-mediated isothermal amplification (RT-LAMP) has frequently been proposed as an enabling technology for simplified diagnostic tests for RNA viruses. However, common detection techniques used for LAMP and RT-LAMP have drawbacks, including poor discrimination capability, inability to multiplex targets, high rates of false positives, and (in some cases) the requirement of opening reaction tubes postamplification. Here, we present a simple technique that allows closed-tube, target-specific detection, based on inclusion of a dye-labeled primer that is incorporated into a target-specific amplicon if the target is present. A short, complementary quencher hybridizes to unincorporated primer upon cooling down at the end of the reaction, thereby quenching fluorescence of any unincorporated primer. Our technique, which we term QUASR (for quenching of unincorporated amplification signal reporters, read "quasar"), does not significantly reduce the amplification efficiency or sensitivity of RT-LAMP. Equipped with a simple LED excitation source and a colored plastic gel filter, the naked eye or a camera can easily discriminate between positive and negative QUASR reactions, which produce a difference in signal of approximately 10:1 without background subtraction. We demonstrate that QUASR detection is compatible with complex sample matrices such as human blood, using a novel LAMP primer set for bacteriophage MS2 (a model RNA virus particle). Furthermore, we demonstrate single-tube duplex detection of West Nile virus (WNV) and chikungunya virus (CHIKV) RNA.

This paper evaluates the performance of multiphysics coupling algorithms applied to a light water nuclear reactor core simulation. The simulation couples the k-eigenvalue form of the neutron transport equation with heat conduction and subchannel flow equations. We compare Picard iteration (block Gauss-Seidel) to Anderson acceleration and multiple variants of preconditioned Jacobian-free Newton-Krylov (JFNK). The performance of the methods are evaluated over a range of energy group structures and core power levels. A novel physics-based approximation to a Jacobian-vector product has been developed to mitigate the impact of expensive on-line cross section processing steps. Numerical simulations demonstrating the efficiency of JFNK and Anderson acceleration relative to standard Picard iteration are performed on a 3D model of a nuclear fuel assembly. Both criticality (k-eigenvalue) and critical boron search problems are considered.

The objective of this work was to advance falling particle receiver designs for concentrating solar power applications that will enable higher temperatures (>700 °C) and greater power-cycle efficiencies (≥50% thermal-to-electric). Modeling, design, and testing of components in Phases 1 and 2 led to the successful on-sun demonstration in Phase 3 of the world’s first continuously recirculating high-temperature 1 MW_t falling particle receiver that achieved >700 °C particle outlet temperatures at mass flow rates ranging from 1 – 7 kg/s.

In this study, oxygen selectivity in metal-organic frameworks (MOFs) at exceptionally high temperatures originally predicted by Density Functional Theory (DFT) and Grand Canonical Monte Carlo (GCMC) modeling is now confirmed by synthesis, sorption metal center access, in particular Sc and Fe. Based on DFT M-O₂ binding energies, we chose the large pored MIL-100 framework for metal center access, in particular Sc and Fe. Both resulted in preferential O₂ and N₂ gas uptake at temperatures ranging from 77 K to ambient temperatures (258 K, 298 K and 313 K).

In modulation doped quantum wells, the excitons are formed as a result of the interactions of the charged holes with the electrons at the Fermi edge in the conduction band, leading to the so-called "Mahan excitons." The binding energy of Mahan excitons is expected to be greatly reduced and any quantum coherence destroyed as a result of the screening and electron-electron interactions. Surprisingly, we observe strong quantum coherence between the heavy hole and light hole excitons. Such correlations are revealed by the dominating cross-diagonal peaks in both one-quantum and two-quantum two-dimensional Fourier transform spectra. Theoretical simulations based on the optical Bloch equations where many-body effects are included phenomenologically reproduce well the experimental spectra. Time-dependent density functional theory calculations provide insight into the underlying physics and attribute the observed strong quantum coherence to a significantly reduced screening length and collective excitations of the many-electron system.

This article discusses the problem of identifying extreme climate events such as intense storms within large climate data sets. The basic storm detection algorithm is reviewed, which splits the problem into two parts: a spatial search followed by a temporal correlation problem. Two specific implementations of the spatial search algorithm are compared: the commonly used grid point search algorithm is reviewed, and a new algorithm called Stride Search is introduced. The Stride Search algorithm is defined independently of the spatial discretization associated with a particular data set. Results from the two algorithms are compared for the application of tropical cyclone detection, and shown to produce similar results for the same set of storm identification criteria. Differences between the two algorithms arise for some storms due to their different definition of search regions in physical space. The physical space associated with each Stride Search region is constant, regardless of data resolution or latitude, and Stride Search is therefore capable of searching all regions of the globe in the same manner. Stride Search's ability to search high latitudes is demonstrated for the case of polar low detection. Wall clock time required for Stride Search is shown to be smaller than a grid point search of the same data, and the relative speed up associated with Stride Search increases as resolution increases.

Atomic-scale phenomena fundamentally influence materials form and function that makes the ability to locally probe and study these processes critical to advancing our understanding and development of materials. Atomic-scale chemical imaging by scanning transmission electron microscopy (STEM) using energy-dispersive X-ray spectroscopy (EDS) is a powerful approach to investigate solid crystal structures. Inefficient X-ray emission and collection, however, require long acquisition times (typically hundreds of seconds), making the technique incompatible with electron-beam sensitive materials and study of dynamic material phenomena. Here we describe an atomic-scale STEM-EDS chemical imaging technique that decreases the acquisition time to as little as one second, a reduction of more than 100 times. We demonstrate this new approach using LaAlO3 single crystal and study dynamic phase transformation in beam-sensitive Li[Li0.2Ni0.2Mn0.6]O2 (LNMO) lithium ion battery cathode material. By capturing a series of time-lapsed chemical maps, we show for the first time clear atomic-scale evidence of preferred Ni-mobility in LNMO transformation, revealing new kinetic mechanisms. These examples highlight the potential of this approach toward temporal, atomic-scale mapping of crystal structure and chemistry for investigating dynamic material phenomena.

The importance of credible, trustworthy numerical simulations is obvious especially when using the results for making high-consequence decisions. Determining the credibility of such numerical predictions is much more difficult and requires a systematic approach to assessing predictive capability, associated uncertainties and overall confidence in the computational simulation process for the intended use of the model. This process begins with an evaluation of the computational modeling of the identified, important physics of the simulation for its intended use. This is commonly done through a Phenomena Identification Ranking Table (PIRT). Then an assessment of the evidence basis supporting the ability to computationally simulate these physics can be performed using various frameworks such as the Predictive Capability Maturity Model (PCMM). There were several critical activities that follow in the areas of code and solution verification, validation and uncertainty quantification, which will be described in detail in the following sections. Here, we introduce the subject matter for general applications but specifics are given for the failure prediction project. In addition, the first task that must be completed in the verification & validation procedure is to perform a credibility assessment to fully understand the requirements and limitations of the current computational simulation capability for the specific application intended use. The PIRT and PCMM are tools used at Sandia National Laboratories (SNL) to provide a consistent manner to perform such an assessment. Ideally, all stakeholders should be represented and contribute to perform an accurate credibility assessment. PIRTs and PCMMs are both described in brief detail below and the resulting assessments for an example project are given.

The Center for Integrated Nanotechnologies (CINT) plays a leadership role in integration of nanostructured materials to enable novel capabilities and applications through its function as a Department of Energy/Office of Science Nanoscale Science Research Center (NSRC) national user facility. By coupling open access to unique and world-class capabilities and scientific expertise to an active user community, CINT supports high-impact research that no other single institution could achieve—the whole of CINT including its user community is greater than the sum of its parts.

An absolute stress-density path for shocklessly compressed copper is obtained to over 450 GPa. A magnetic pressure drive is temporally tailored to generate shockless compression waves through over 2.5-mm-thick copper samples. The free-surface velocity data is analyzed for Lagrangian sound velocity using the iterative Lagrangian analysis (ILA) technique, which relies upon the method of characteristics. We correct for the effects of strength and plastic work heating to determine an isentropic compression path. By assuming a Debye model for the heat capacity, we can further correct the isentrope to an isotherm. Our determination of the isentrope and isotherm of copper represents a highly accurate pressure standard for copper to over 450 GPa.

Reaching exceptionally long times up to 500 ns in equilibrium and nonequilibrium molecular dynamics simulations studies, we have attained a fundamental molecular understanding of the correlation of ionomer clusters structure and multiscale dynamics, providing new insight into one critical, long-standing challenge in ionic polymer physics. The cluster structure in melts of sulfonated polystyrene with Na+ and Mg2+ counterions are resolved and correlated with the dynamics on multiple length and time scales extracted from measurements of the dynamic structure factor and shear rheology. We find that as the morphology of the ionic clusters changes from ladderlike for Na+ to disordered structures for Mg2+, the dynamic structure factor is affected on the length scale corresponding to the ionic clusters. Rheology studies show that the viscosity for Mg2+ melts is higher than for Na+ ones for all shear rates, which is well correlated with the larger ionic clusters' size for the Mg2+ melts.

High-speed (20 kHz) digital in-line holography (DIH) is applied for 3D quantification of the size and velocity of fragments formed from the impact of a single water drop onto a thin film of water and burning aluminum particles from the combustion of a solid rocket propellant. To address the depth-of-focus problem in DIH, a regression-based multiframe tracking algorithm is employed, and out-of-plane experimental displacement accuracy is shown to be improved by an order-of-magnitude. Comparison of the results with previous DIH measurements using low-speed recording shows improved positional accuracy with the added advantage of detailed resolution of transient dynamics from single experimental realizations. The method is shown to be particularly advantageous for quantification of particle mass flow rates. For the investigated particle fields, the mass flows rates, which have been automatically measured from single experimental realizations, are found to be within 8% of the expected values.

By providing active defect sinks that capture and annihilate radiation induced defect clusters immiscible metallic multilayers with incoherent interfaces can effectively reduce defect density in ion irradiated metals. Although it is anticipated that defect density within the layers should vary as a function of distance to the layer interface, there is, to date, little in situ TEM evidence to validate this hypothesis. In our study monolithic Cu films and Cu/Fe multilayers with individual layer thickness, h, of 100 and 5 nm were subjected to in situ Cu ion irradiation at room temperature to nominally 1 displacement-per-atom inside a transmission electron microscope. Rapid formation and propagation of defect clusters were observed in monolithic Cu, whereas fewer defects with smaller dimensions were generated in Cu/Fe multilayers with smaller h. Moreover, in situ video shows that the cumulative defect density in Cu/Fe 100 nm multilayers indeed varies, as a function of distance to the layer interfaces, supporting a long postulated hypothesis.

This note examines the effect of interfacial roughness on the initiation and growth of channel cracks in a brittle film. A conformal film with cusp-like surface flaws that replicate the substrate roughness is investigated. This type of surface flaw is relatively severe in the sense that stress diverges as the cusp-tip is approached (i.e., there is a power-law stress singularity). For the geometry and range of film properties considered, the analysis suggests that smoothing the substrate could substantially increase the film’s resistance to the formation of the through-the-thickness cracks that precede channel cracking. Furthermore, smoothing the substrate’s surface has a relatively modest effect on the film stress needed to propagate a channel crack.

Impact sensitivity testing was performed using a modified Bureau of Mines (MBOM) impactor manufactured by Safety Management Services, Inc. Type-12 tooling was utilized on this machine with a 2.5kg impactor and matching intermediate mass. This particular machine is capable of a maximum drop height of 115cm with 0.1 cm increments, though 1 cm increments are typically used. Sample material was placed (35 ± 2mg) onto 1 inch squares of Norton brand 180A Garnet sandpaper. Positive results were detected visually or audibly by the operator as smoke, flash, report, charring/tearing of the sandpaper, etc. The test was conducted using the Bruceton technique to calculate the height at which there is a 50% chance of initiation (H₅₀).

This report examines proposed Seven Percent Critical Experiment (7uPCX) experiments with fuel arrays larger than would be critical when fully reflected. In these experiments, the reactivity of the assembly will be controlled by varying the moderator/reflector level in the core tank. The analysis uses two configurations, each completely filling the 45x45 fuel rod array with fuel rods and water holes, as representative examples of the proposed experiments. The proposed configurations are compared to the experiments documented in LEU-COMP-THERM-078 [Reference 1] and to fully-reflected experiments with the same fully-loaded fuel arrays that are poisoned with boron in the moderator. The conclusion is drawn that the proposed experiments can be performed with acceptably low uncertainties given a calibrated moderator/reflector level measurement system.

Under IER-206, the hardware for the Burnup Credit Critical Experiment will be removed from storage and placed in operation. This is the hardware we used in 2002 to perform the experiments that eventually documented in the International Handbook of Evaluated Criticality Safety Benchmark Experiments as LEU-COMP-THERM-079.

The separation of oxygen from nitrogen using metal–organic frameworks (MOFs) is of great interest for potential pressure-swing adsorption processes for the generation of purified O₂ on industrial scales. This study uses ab initio molecular dynamics (AIMD) simulations to examine for the first time the pure-gas and competitive gas adsorption of O₂ and N₂ in the M₂(dobdc) (M = Cr, Mn, Fe) MOF series with coordinatively unsaturated metal centers. Effects of metal, temperature, and gas composition are explored. Lastly, this unique application of AIMD allows us to study in detail the adsorption/desorption processes and to visualize the process of multiple guests competitively binding to coordinatively unsaturated metal sites of a MOF.

A method for patterning on vertical silicon surfaces in high aspect ratio silicon topography is presented. A Faraday cage is used to direct energetic reactive ions obliquely through a patterned suspended membrane positioned over the topography. The technique is capable of forming high-fidelity pattern (100 nm) features, adding an additional fabrication capability to standard top-down fabrication approaches.

The conventional value of the result of weighing in air is frequently used in commercial calibrations of balances. The guidance in OIML D-028 for reporting uncertainty of the conventional value is too terse. When calibrating mass standards at low measurement uncertainties, it is necessary to perform a buoyancy correction before reporting the result. When calculating the conventional result after calibrating true mass, the uncertainty due to calculating the conventional result is correlated with the buoyancy correction. We show through Monte Carlo simulations that the measurement uncertainty of the conventional result is less than the measurement uncertainty when reporting true mass. The Monte Carlo simulation tool is available in the online version of this article.

This article examines the localization of high-frequency electromagnetic fields in three-dimensional axisymmetric cavities along periodic paths between opposing sides of the cavity. When these orbits lead to unstable localized modes, they are known as scars. This article treats the case where the opposing sides, or mirrors, are convex. Particular attention is focused on the normalization through the electromagnetic energy theorem. Both projections of the field along the scarred orbit as well as field point statistics are examined. Statistical comparisons are made with a numerical calculation of the scars run with an axisymmetric simulation.

The drag force exerted on a moving dislocation by a field of mobile solutes is studied in the steady state. The drag force is numerically calculated as a function of the dislocation velocity for both perfect and extended dislocations. The sensitivity of the non-dimensionalized force-velocity curve to the various controlling parameters is assessed, and an approximate analytical force-velocity expression is given. A non-dimensional parameter S characterizing the strength of the solute-dislocation interaction, the background solute fraction, and the dislocation character angle θ, are found to have the strongest influence on the force-velocity curve. Within the model considered here, a perfect screw dislocation experiences no solute drag, but an extended screw dislocation experiences a non-zero drag force that is about 10 to 30% of the drag on an extended edge dislocation. The solutes can change the spacing between the Shockley partials in both stationary and moving extended dislocations, even when the stacking fault energy remains unaltered. Under certain conditions, the solutes destabilize an extended dislocation by either collapsing it into a perfect dislocation or causing the partials to separate unboundedly. It is proposed that the latter instability may lead to the formation of large faulted areas and deformation twins in low stacking fault energy materials containing solutes, consistent with experimental observations of copper and stainless steel containing hydrogen.

A generalized framework for multi-component liquid injections is presented to understand and predict the breakdown of classic two-phase theory and spray atomization at engine-relevant conditions. The analysis focuses on the thermodynamic structure and the immiscibility state of representative gas-liquid interfaces. The most modern form of Helmholtz energy mixture state equation is utilized which exhibits a unique and physically consistent behavior over the entire two-phase regime of fluid densities. It is combined with generalized models for non-linear gradient theory and for liquid injections to quantify multi-component two-phase interface structures in global thermal equilibrium. Then, the Helmholtz free energy is minimized which determines the interfacial species distribution as a consequence. This minimal free energy state is demonstrated to validate the underlying assumptions of classic two-phase theory and spray atomization. However, under certain engine-relevant conditions for which corroborating experimental data are presented, this requirement for interfacial thermal equilibrium becomes unsustainable. A rigorously derived probability density function quantifies the ability of the interface to develop internal spatial temperature gradients in the presence of significant temperature differences between injected liquid and ambient gas. Then, the interface can no longer be viewed as an isolated system at minimal free energy. Instead, the interfacial dynamics become intimately connected to those of the separated homogeneous phases. Hence, the interface transitions toward a state in local equilibrium whereupon it becomes a dense-fluid mixing layer. A new conceptual view of a transitional liquid injection process emerges from a transition time scale analysis. Close to the nozzle exit, the two-phase interface still remains largely intact and more classic two-phase processes prevail as a consequence. Further downstream, however, the transition to dense-fluid mixing generally occurs before the liquid length is reached. The significance of the presented modeling expressions is established by a direct comparison to a reduced model, which utilizes widely applied approximations but fundamentally fails to capture the physical complexity discussed in this paper.

The onset of nucleate boiling (ONB) serves as the thermal-hydraulic operating limit for many research and test reactors. However, boiling incipience under forced convection has not been well-characterized in narrow channel geometries or for oxidized surface conditions. This study presents experimental data for the ONB in vertical upflow of deionized (DI) water in a simulated materials test reactor (MTR) coolant channel. The channel gap thickness and aspect ratio were 1.96 mm and 29:1, respectively. Boiling surface conditions were carefully controlled and characterized, with both heavily oxidized and native oxide surfaces tested. Measurements were performed for mass fluxes ranging from 750 to 3000 kg/m2 s and for subcoolings ranging from 10 to 45°C. ONB was identified using a combination of high-speed visual observation, surface temperature measurements, and channel pressure drop measurements. Surface temperature measurements were found to be most reliable in identifying the ONB. For the nominal (native oxide) surface, results indicate that the correlation of Bergles and Rohsenow, when paired with the appropriate single-phase heat transfer correlation, adequately predicts the ONB heat flux. Incipience on the oxidized surface occurred at a higher heat flux and superheat than on the plain surface.

Emerging nano-photonic and nano-opto-mechanical applications benefit from fabrication of complex three-dimensional structures. Creation of micrometer scale and sub-micrometer scale structures can be performed either additively, or subtractively. Additive techniques, where material is deposited, such as direct laser write, interferometric lithography, nano-origami and colloidal self-assembly have been used to create a wide array of complex sub-micrometer structures. Example of subtractive fabrication of three-dimensional structures, where material is removed, are less common.

The remarkable properties of nanotwinned (NT) face-centered-cubic (fcc) metals arise directly from twin boundaries, the structures of which can be initially determined by growth twinning during the deposition process. Understanding the synthesis process and its relation to the resulting microstructure, and ultimately to material properties, is key to understanding and utilizing these materials. This article presents recent studies on electrodeposition and sputtering methods that produce a high density of nanoscale growth twins in fcc metals. Nanoscale growth twins tend to form spontaneously in monolithic and alloyed fcc metals with lower stacking-fault energies, while engineered approaches are necessary for fcc metals with higher stacking-fault energies. Growth defects and other microstructural features that influence nanotwin behavior and stability are introduced here, and future challenges in fabricating NT materials are highlighted.

This paper describes an approach that seeks to parallelize the spatial search associated with computational contact mechanics. In contact mechanics, the purpose of the spatial search is to find “nearest neighbors,” which is the prelude to an imprinting search that resolves the interactions between the external surfaces of contacting bodies. In particular, we are interested in the contact global search portion of the spatial search associated with this operation on domain-decomposition-based meshes. Specifically, we describe an implementation that combines standard domain-decomposition-based MPI-parallel spatial search with thread-level parallelism (MPI-X) available on advanced computer architectures (those with GPU coprocessors). Our goal is to demonstrate the efficacy of the MPI-X paradigm in the overall contact search. Standard MPI-parallel implementations typically use a domain decomposition of the external surfaces of bodies within the domain in an attempt to efficiently distribute computational work. This decomposition may or may not be the same as the volume decomposition associated with the host physics. The parallel contact global search phase is then employed to find and distribute surface entities (nodes and faces) that are needed to compute contact constraints between entities owned by different MPI ranks without further inter-rank communication. Key steps of the contact global search include computing bounding boxes, building surface entity (node and face) search trees and finding and distributing entities required to complete on-rank (local) spatial searches. To enable source-code portability and performance across a variety of different computer architectures, we implemented the algorithm using the Kokkos hardware abstraction library. While we targeted development towards machines with a GPU accelerator per MPI rank, we also report performance results for OpenMP with a conventional multi-core compute node per rank. Results here demonstrate a 47 % decrease in the time spent within the global search algorithm, comparing the reference ACME algorithm with the GPU implementation, on an 18M face problem using four MPI ranks. While further work remains to maximize performance on the GPU, this result illustrates the potential of the proposed implementation.

A facile, solvent-deficient, one-pot synthesis of a thermally stable silica-doped alumina, having high surface area, large pore volume and uniquely large pores, has been developed. Silica-doped alumina (SDA) was synthesized by adding 5 wt% silica from tetraethyl orthosilicate (TEOS) to aluminum isoproxide (AIP), a 1:5 mol ratio AIP to water, and a 1:2 mol ratio TEOS to water in the absence of a template. The structure of silica-doped alumina was studied by in situ high-temperature powder XRD, nitrogen adsorption, thermogravimetric analysis, solid-state NMR, and TEM. The addition of silica significantly increases the stability of γ-Al2O3 phase to 1200 °C while maintaining a high surface area, a large pore volume and a large pore diameter. After calcination at 1100 °C for 2 h, a surface area of 160 m2/g, pore volume of 0.99 cm3/g, and a bimodal pore size distribution of 23 and 52 nm are observed. Compared to a commercial silica-doped alumina, after calcination for 24 h at 1100 °C, the surface area, pore volume, and pore diameter SDA are higher by 46, 155, and 94 %, respectively. Results reveal that Si stabilizes the porous structure of γ-Al2O3 up to 1200 °C, while unstabilized alumina is stable to only 900 °C. From our data, we infer that Si enters tetrahedral vacancies in the defect spinel structure of alumina without moving Al from tetrahedral positions and forms a silica–alumina interface.

This report presents analyses of the predicted response of the North American natural gas system to extremely high natural gas demand during the winter seasons of 2015 and 2030. These high-demand scenarios were simulated both with and without freeze- off of a fraction of Appalachia shale gas wells in January 2015 and 2030 that cause a loss of approximately 3% of total national production. Profiles of gas consumption, supply, price, and storage results are compared with those expected during normal conditions. The impacts of increased demand, with and without Appalachia production loss, are described for the United States and for its nine census regions.

Advances in sensor technology have rapidly increased our ability to monitor natural and human-made physical systems. In many cases, it is critical to process the resulting large volumes of data on a regular schedule and alert system operators when the system has changed. Automated quality control and performance monitoring can allow system operators to quickly detect performance issues. Pecos is an open source python package designed to address this need. Pecos includes built-in functionality to monitor performance of time series data. The software can be used to automatically run a series of quality control tests and generate customized reports which include performance metrics, test results, and graphics. The software was developed specifically for solar photovoltaic system monitoring, and is intended to be used by industry and the research community. The software can easily be customized for other applications. The following Pecos documentation includes installation instructions and examples, description of software features, and software license. It is assumed that the reader is familiar with the Python Programming Language. References are included for additional background on software components.

This document contains 6 use cases generated from the model contained in Rational Software Architect.

This report contains a draft Component Interface Specification (CIS) for a signal detector. 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, etc.

This document contains 1 use case generated from the model contained in Rational Software Architect.

Sandia's Continuous Reliability Enhancement for Wind (CREW) Program is a follow on project to the Wind Plant Reliability Database and Analysis Program. The goal of CREW is to characterize the reliability performance of the US fleet to serve as a basis for improved reliability and increased availability of turbines. This document states the objectives of CREW and describes how data collected for CREW will be used in analysis. A critical aspect to the success of the CREW project is data input from participating owner/operators. The level of detail and the quality of input data provided dictates the type of analysis that can be accomplished. Options for analysis range from high level availability summaries to detailed analysis of failure modes for individual equipment items. Specific types of input data are identified followed by samples of the type of output that can be expected along with a discussion of benefits to the user community.

IEA Implementing Agreement for International Smart Grid Action Network, a Cooperative Program on Smart Grids (ISGAN) discussion papers are meant as input documents to the global discussion about smart grids. Each is a statement by the author(s) regarding a topic of international interest. They reflect works in progress in the development of smart grids in the different regions of the world. Their aim is not to communicate a final outcome or to advise decision-makers, but rather to lay the ground work for further research and analysis. In this report, SIRFN laboratories (Sandia, AIT, RSE and FREA) establish a harmonized Battery Energy Storage System (BESS) evaluation/certification protocol for advanced energy storage functions. The authors present this standardized protocol as an adoption or revision option for jurisdictions when creating or modifying certification testing requirements. To complete this process, each laboratory shared information on national, international, and jurisdictional grid codes and standards for BESS. Based on these requirements, and BESS testing and certification literature, a broad list of interoperability functions, use cases, storage capabilities, and requirements were compiled. This list was then consolidated to a unique set of BESS functions for inclusion in the certification procedure. Draft certification protocols for five initial functions were created by the SIRFN group in order to harmonize the international effort to establish a unified set of procedures for interoperability testing of BESS.

The Nonlinear Mechanics and Dynamics (NOMAD) Research Institute is a six week long collaborative research program for graduate students from across the world. The 2015 NOMAD Research Institute was hosted jointly by Sandia National Laboratories and the University of New Mexico, and featured 24 graduate students working on seven different research projects. These projects included: developing experimental strategies for studying the dynamics of nonlinear systems, a numerical round robin for predicting the response of a jointed system, quantification of uncertainty in a lap joint, assessment of experimental substructuring methods, a study of stress waves propagating through jointed interfaces, structural design optimization with joints, and the nonlinear system identification of MEMS devices. This report details both the technical research and the programmatic organization of the 2015 NOMAD Research Institute.

Additive manufacturing (AM) has enabled the rapid prototyping of structures with complex geometries constructed via computer aided design (CAD). In recent years, AM has extended beyond simple prototyping and has begun to play a role in the fabrication of active components, especially for applications that do not require materials with robust mechanical properties (i.e. electronic components and biomedical scaffolds). This report reviews the current state of 3D printing with respect to polymeric and composite materials, focusing on applications, printing processes, and material selection perspectives. A particular focus is placed on the polymer chemistry of additive manufacturing in order to elucidate current materials limitations, R&D trends and developmental opportunities. Some unconventional thermoset cure reactions are proposed for AM which may overcome current limitations. In addition, potential degradation characteristics of AM polymer materials and expected property variations in comparison with traditional processing are discussed, which draws attention to the complexity of the structure/processing/property relationships for the optimization of innovative materials. AM polymer manufacturing and 3D printing approaches hold tremendous promises as long as polymer chemistry, material physics and processing aspects (cure on demand) are jointly embraced within evolving research strategies.

In past research, two-pass repeat-geometry synthetic aperture radar (SAR) coherent change detection (CCD) predominantly utilized the sample degree of coherence as a measure of the temporal change occurring between two complex-valued image collects. Previous coherence-based CCD approaches tend to show temporal change when there is none in areas of the image that have a low clutter-to-noise power ratio. Instead of employing the sample coherence magnitude as a change metric, in this paper, we derive a new maximum-likelihood (ML) temporal change estimate-the complex reflectance change detection (CRCD) metric to be used for SAR coherent temporal change detection. The new CRCD estimator is a surprisingly simple expression, easy to implement, and optimal in the ML sense. This new estimate produces improved results in the coherent pair collects that we have tested.

A series of Ti-rich Ni-Ti-Pt ternary alloys with 13 to 18 at. pct Pt were processed by vacuum arc melting and characterized for their transformation behavior to identify shape memory alloys (SMA) that undergo transformation between 448 K and 498 K (175 °C and 225 °C) and achieve recoverable strain exceeding 2 pct. From this broader set of compositions, three alloys containing 15.5 to 16.5 at. pct Pt exhibited transformation temperatures in the vicinity of 473 K (200 °C), thus were targeted for more detailed characterization. Preliminary microstructural evaluation of these three compositions revealed a martensitic microstructure with small amounts of Ti2(Ni,Pt) particles. Room temperature mechanical testing gave a response characteristic of martensitic de-twinning followed by a typical work-hardening behavior to failure. Elevated mechanical testing, performed while the materials were in the austenitic state, revealed yield stresses of approximately 500 MPa and 3.5 pct elongation to failure. Thermal strain recovery characteristics were more carefully investigated with unbiased incremental strain-temperature tests across the 1 to 5 pct strain range, as well as cyclic strain-temperature tests at 3 pct strain. The unbiased shape recovery results indicated a complicated strain recovery path, dependent on prestrain level, but overall acceptable SMA behavior within the targeted temperature and recoverable strain range.

In this paper, we present and analyze a BDDC algorithm for a class of elliptic problems in the three-dimensional H(curl) space. Compared with existing results, our condition number estimate requires fewer assumptions and also involves two fewer powers of log(H/h), making it consistent with optimal estimates for other elliptic problems. Here, H/h is the maximum of Hi/hi over all subdomains, where Hi and hi are the diameter and the smallest element diameter for the subdomain Ωi. The analysis makes use of two recent developments. The first is a new approach to averaging across the subdomain interfaces, while the second is a new technical tool that allows arguments involving trace classes to be avoided. Numerical examples are presented to confirm the theory and demonstrate the importance of the new averaging approach in certain cases.

Research into modeling of the quantification and prioritization of resources used in the recovery of lifeline critical infrastructure following disruptive incidents, such as hurricanes and earthquakes, has shown several factors to be important. Among these are population density and infrastructure density, event effects on infrastructure, and existence of an emergency response plan. The social sciences literature has a long history of correlating the population density and infrastructure density at a national scale, at a country-to-country level, mainly focused on transportation networks. This effort examines whether these correlations can be repeated at smaller geographic scales, for a variety of infrastructure types, so as to be able to use population data as a proxy for infrastructure data where infrastructure data is either incomplete or insufficiently granular. Using the best data available, this effort shows that strong correlations between infrastructure density for multiple types of infrastructure (e.g. miles of roads, hospital beds, miles of electric power transmission lines, and number of petroleum terminals) and population density do exist at known geographic boundaries (e.g. counties, service area boundaries) with exceptions that are explainable within the social sciences literature. The correlations identified provide a useful basis for ongoing research into the larger resource utilization problem.

The restriction of adult neurogenesis to only a handful of regions of the brain is suggestive of some shared requirement for this dramatic form of structural plasticity. However, a common driver across neurogenic regions has not yet been identified. Computational studies have been invaluable in providing insight into the functional role of new neurons; however, researchers have typically focused on specific scales ranging from abstract neural networks to specific neural systems, most commonly the dentate gyrus area of the hippocampus. These studies have yielded a number of diverse potential functions for new neurons, ranging from an impact on pattern separation to the incorporation of time into episodic memories to enabling the forgetting of old information. This review will summarize these past computational efforts and discuss whether these proposed theoretical functions can be unified into a common rationale for why neurogenesis is required in these unique neural circuits.

We investigate thickness-limited size effects on the thermal conductivity of amorphous silicon thin films ranging from 3 to 1636 nm grown via sputter deposition. While exhibiting a constant value up to ∼100 nm, the thermal conductivity increases with film thickness thereafter. The thickness dependence we demonstrate is ascribed to boundary scattering of long wavelength vibrations and an interplay between the energy transfer associated with propagating modes (propagons) and nonpropagating modes (diffusons). A crossover from propagon to diffuson modes is deduced to occur at a frequency of ∼1.8 THz via simple analytical arguments. These results provide empirical evidence of size effects on the thermal conductivity of amorphous silicon and systematic experimental insight into the nature of vibrational thermal transport in amorphous solids.

Observer models were developed to process data in list-mode format in order to perform binary discrimination tasks for use in an arms-control-treaty context. Data used in this study was generated using GEANT4 Monte Carlo simulations for photons using custom models of plutonium inspection objects and a radiation imaging system. Observer model performance was evaluated and presented using the area under the receiver operating characteristic curve. The ideal observer was studied under both signal-known-exactly conditions and in the presence of unknowns such as object orientation and absolute count-rate variability; when these additional sources of randomness were present, their incorporation into the observer yielded superior performance.

Three stereoscopic PIV experiments have been examined to test the effectiveness of self-calibration under varied circumstances. Measurements taken in a streamwise plane yielded a robust self-calibration that returned common results regardless of the specific calibration procedure, but measurements in the crossplane exhibited substantial velocity bias errors whose nature was sensitive to the particulars of the self-calibration approach. Self-calibration is complicated by thick laser sheets and large stereoscopic camera angles and further exacerbated by small particle image diameters and high particle seeding density. Despite the different answers obtained by varied self-calibrations, each implementation locked onto an apparently valid solution with small residual disparity and converged adjustment of the calibration plane. Therefore, the convergence of self-calibration on a solution with small disparity is not sufficient to indicate negligible velocity error due to the stereo calibration.

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This report describes the first design of an HVAC heat exchanger using the Sandia Cooler, i.e. air - bearing supported rotating heat exchanger. The project included developing baseline performance requirements based on a residential HVAC system, analysis and design development of a Sandia Cooler assembly including a UTRC - designed diffuser, and performance measurement and validation of this heat exchange system under realistic indoor and outdoor conditions.

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The purpose of this project is to experimentally validate the thermal fatigue life of solder interconnects for a variety of surface mount electronic packages. Over the years, there has been a significant amount of research and analysis in the fracture of solder joints on printed circuit boards. Solder is important in the mechanical and electronic functionality of the component. It is important throughout the life of the product that the solder remains crack and fracture free. The specific type of solder used in this experiment is a 63Sn37Pb eutectic alloy. Each package was manufactured with conformal coating along with and without an underfill material below the device. Conformal coating helps protect the board from environments such as electrostatic discharge and humidity. It is commonly used in broad types of engineering disciplines such as commercial, military, research and development, etc. Conformal coating can also pose a risk for the life of the board because of its high thermal expansion coefficient. This can greatly decrease the life of the product if it regularly sees high temperature variations. This leads to a shorter fatigue life of the solder. The fatigue life is a common mechanical problem in the field of electronic devices. Adding underfill can help increase the fatigue life of the solder. However, applying underfill adds time to manufacturing and production. This ultimately increases the cost per unit. The study of conformal coated printed circuit boards with and without underfill was done on two different surface mount electronic packages. The electronic packages studied were 24 and 3 contact Leadless Ceramic Chips packages. When the package was not underfilled, the coating was allowed to flow underneath. The assembly was analyzed and tested to obtain the best available combination of conformal coating, underfill, and potting to design the most robust and reliable circuit board while keeping in mind certain factors such as cost, manufacturing time, and need. Different types of conformal coatings were considered with and without underfill for each device. 29 of each component were manufactured to have a large sample size and for the sake of individual defects and imperfections. Finite Element Analysis (FEA) was performed by an engineer at Sandia National Laboratories for both Leadless Ceramic Chips. From the FEA results, a test acceleration profile was derived and the number of temperature cycles to fail the solder interconnects were found for three different cases. Experimentation was done as a secondary measure to validate this data to show confidence in the theoretical analysis. Accelerated testing functions as a quality check for the product. Accelerated testing is extremely useful in the research and development phase of engineering. It can save money from the potential of early life defects and the costs that come along with warranties. Accelerated testing makes a weaker design more robust and checks the reliability of a strong design in a shorter period of time. It is extremely helpful in a world where deliverables are in high demand and scheduling is tight. Accelerated testing helps the engineer gain an understanding of what needs to be improved and what works well. There are many different types of accelerated tests. Our circuit boards were accelerated inside a closed thermal chamber because of the high number of use cycles. The ultimate goal of this experimentation is to help identify what will prevent any premature cracking or fracturing in the solder alloy. It is important to understand that underfilling each component may or may not be needed. If underfill is not needed, there are several production benefits.

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The Protocol for Uniformly Measuring and Expressing the Performance of Energy Storage Systems (PNNL-22010) was first issued in November 2012 as a first step toward providing a foundational basis for developing an initial standard for the uniform measurement and expression of energy storage system (ESS) performance. Based on experiences with the application and use of that document, and to include additional ESS applications and associated duty cycles, test procedures and performance metrics, a first revision of the November 2012 Protocol was issued in June 2014 (PNNL-22010 Rev. 1). As an update of the 2014 revision 1 to the Protocol, this document (the March 2016 revision 2 to the Protocol) is intended to supersede the June 2014 revision 1 to the Protocol and provide a more user-friendly yet more robust and comprehensive basis for measuring and expressing ESS performance. This foreword1 provides general and specific details about what additions, revisions, and enhancements have been made to the June 2014 Protocol and the rationale for them in arriving at this March 2016 Protocol (PNNL-22010 Rev. 2).

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An API Standard 653 In-Service inspection was completed on Tank 981-A2-T0 (West) located at the Sandia National Laboratories TAIV tank farm in Albuquerque, NM on September 22, 2015. The inspection was completed to collect data to evaluate the mechanical integrity and fitness for continued service of the tank. No indication or records of any previous inspection were identified for this tank. The inspection and engineering evaluation were completed using API-653, 5^th Edition and conservative engineering practices. The tank was not removed from service, so an internal inspection could not be completed. The tank was also fully insulated. The insulation was removed in specified areas of the tank shell and tank chime to accommodate an acoustic emission scan of the tank and an ultrasonic thickness evaluation of portions of the tank. The acoustic emission scan resulted in a grade of B / I - II indicating an overall TANKPAC grade B and composite grade II indicating minor active damage with highly concentrated sources related to corrosion found in the southeast and west side section of the tank. Eight Potential Localized Damage sources were found mainly in the west side (re-test in 2 years). The tank chime could not be inspected due to the configuration of the insulation welded angle support. An ultrasonic guided bulk wave inspection was completed on the tank shell to assess the lower shell section. At the time of the inspection the limited data collected showed minimal material loss from the shell at the thickness monitoring locations, however, visual inspection and pit depth gauge measurements showed > 3/16” inch pitting and significant general external surface corrosion on the shell at the shell to floor joint. This corrosion is caused by the insulation sheeting support welded angle iron trapping moisture and dirt against the tank shell. This tank should be removed from service, internally inspected, and repaired. Ultrasonic thickness measurement locations were established on this tank and the data is included in this report. The limited data collected indicated minimal material loss at these locations, with the only noted corrosion occurring on the tank shell to floor joint as noted above. An API-653 Annex B Evaluation of Tank Bottom Settlement was completed and the results are included in this report. No significant settlement issues were identified.

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