Publications

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In turbulent flows, the interaction between vorticity, ω, and strain rate, s, is considered a primary mechanism for the transfer of energy from large to small scales through vortex stretching. The ω-s coupling in turbulent jet flames is investigated using tomographic particle image velocimetry (TPIV). TPIV provides a direct measurement of the three-dimensional velocity field from which ω and s are determined. The effects of combustion and mean shear on the ω-s interaction are investigated in turbulent partially premixed methane/air jet flames with high and low probabilities of localized extinction as well as in a non-reacting isothermal air jet with Reynolds number of approximately 13 000. Results show that combustion causes structures of high vorticity and strain rate to agglomerate in highly correlated, elongated layers that span the height of the probe volume. In the non-reacting jet, these structures have a more varied morphology, greater fragmentation, and are not as well correlated. The enhanced spatiotemporal correlation of vorticity and strain rate in the stable flame results in stronger ω-s interaction characterized by increased enstrophy and strain-rate production rates via vortex stretching and straining, respectively. The probability of preferential local alignment between ω and the eigenvector of the intermediate principal strain rate, s2, which is intrinsic to the ω-s coupling in turbulent flows, is larger in the flames and increases with the flame stability. The larger mean shear in the flame imposes a preferential orientation of ω and s2 tangential to the shear layer. The extensive and compressive principal strain rates, s1 and s3, respectively, are preferentially oriented at approximately 45° with respect to the jet axis. The production rates of strain and vorticity tend to be dominated by instances in which ω is parallel to the s1 - s2 plane and orthogonal to s3.

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Chain-branching reactions represent a general motif in chemistry, encountered in atmospheric chemistry, combustion, polymerization, and photochemistry; the nature and amount of radicals generated by chain-branching are decisive for the reaction progress, its energy signature, and the time towards its completion. In this study, experimental evidence for two new types of chain-branching reactions is presented, based upon detection of highly oxidized multifunctional molecules (HOM) formed during the gas-phase low-temperature oxidation of a branched alkane under conditions relevant to combustion. The oxidation of 2,5-dimethylhexane (DMH) in a jet-stirred reactor (JSR) was studied using synchrotron vacuum ultra-violet photoionization molecular beam mass spectrometry (SVUV-PI-MBMS). Specifically, species with four and five oxygen atoms were probed, having molecular formulas of C8H14O4 (e.g., diketo-hydroperoxide/keto-hydroperoxy cyclic ether) and C8H16O5 (e.g., keto-dihydroperoxide/dihydroperoxy cyclic ether), respectively. The formation of C8H16O5 species involves alternative isomerization of OOQOOH radicals via intramolecular H-atom migration, followed by third O2 addition, intramolecular isomerization, and OH release; C8H14O4 species are proposed to result from subsequent reactions of C8H16O5 species. The mechanistic pathways involving these species are related to those proposed as a source of low-volatility highly oxygenated species in Earth's troposphere. At the higher temperatures relevant to auto-ignition, they can result in a net increase of hydroxyl radical production, so these are additional radical chain-branching pathways for ignition. The results presented herein extend the conceptual basis of reaction mechanisms used to predict the reaction behavior of ignition, and have implications on atmospheric gas-phase chemistry and the oxidative stability of organic substances.

Developing efficient thermal storage for concentrating solar power plants is essential to reducing the cost of generated electricity, extending or shifting the hours of operation, and facilitating renewable penetration into the grid. Perovskite materials of the CaBxMn1-xO3-δ family, where B=Al or Ti, promise improvements in cost and energy storage density over other perovskites currently under investigation. Thermogravimetric analysis of the thermal reduction and reoxidation of these materials was used to extract equilibrium thermodynamic parameters. The results demonstrate that these novel thermochemical energy storage media display the highest reaction enthalpy capacity for perovskites reported to date, with a reaction enthalpy of 390kJ/kg, a 56% increase over previously reported compositions.

We describe a new high-performance conjugate-gradient (HPCG) benchmark. HPCG is composed of computations and data-access patterns commonly found in scientific applications. HPCG strives for a better correlation to existing codes from the computational science domain and to be representative of their performance. HPCG is meant to help drive the computer system design and implementation in directions that will better impact future performance improvement.

Experimental results are presented for single-phase heat transfer in a narrow rectangular minichannel heated on one side. The aspect ratio and gap thickness of the test channel were 29:1 and 1.96 mm, respectively. Friction pressure drop and Nusselt numbers are reported for the transition and fully turbulent flow regimes, with Prandtl numbers ranging from 2.2 to 5.4. Turbulent friction pressure drop for the high aspect ratio channel is well-correlated by the Blasius solution when a modified Reynolds number, based upon a laminar equivalent diameter, is utilized. The critical Reynolds number for the channel falls between 3500 and 4000, with Nusselt numbers in the transition regime being reasonably predicted by Gnielinski's correlation. The dependence of the heat transfer coefficient on the Prandtl number is larger than that predicted by circular tube correlations, and is likely a result of the asymmetric heating. The problem of asymmetric heating condition is approached theoretically using a boundary layer analysis with a two-region wall layer model, similar to that originally proposed by Prandtl. The analysis clarifies the influence of asymmetric heating on the Nusselt number and correctly predicts the experimentally observed trend with Prandtl number. A semi-analytic correlation is derived from the analysis that accounts for the effect of aspect ratio and asymmetric heating, and is shown to predict the experimental results of this study with a mean absolute error (MAE) of less than 5% for 4000 < Re < 70,000.

Relaxed synchronization offers the potential for maintaining application scalability, by allowing many processes to make independent progress when some processes suffer delays. Yet the benefits of this approach for important parallel workloads have not been investigated in detail. In this paper, we use a validated simulation approach to explore the noise-mitigation effects of idealized nonblocking collectives, in workloads where these collectives are a major contributor to total execution time. Although nonblocking collectives are unlikely to provide significant noise mitigation to applications in the low operating system noise environments expected in next-generation high-performance computing systems, we show that they can potentially improve application runtime with respect to other noise types.

We propose a novel two-phase bounding and decomposition approach to compute optimal and near-optimal solutions to large-scale mixed-integer investment planning problems that have to consider a large number of operating subproblems, each of which is a convex optimization. Our motivating application is the planning of power transmission and generation in which policy constraints are designed to incentivize high amounts of intermittent generation in electric power systems. The bounding phase exploits Jensen's inequality to define a lower bound, which we extend to stochastic programs that use expected-value constraints to enforce policy objectives. The decomposition phase, in which the bounds are tightened, improves upon the standard Benders' algorithm by accelerating the convergence of the bounds. The lower bound is tightened by using a Jensen's inequality-based approach to introduce an auxiliary lower bound into the Benders master problem. Upper bounds for both phases are computed using a sub-sampling approach executed on a parallel computer system. Numerical results show that only the bounding phase is necessary if loose optimality gaps are acceptable. However, the decomposition phase is required to attain optimality gaps. Use of both phases performs better, in terms of convergence speed, than attempting to solve the problem using just the bounding phase or regular Benders decomposition separately.

Solute segregation to grain boundaries is considered by modeling solute atoms as misfitting inclusions within a disclination structural unit model describing the grain boundary structure and its intrinsic stress field. The solute distribution around grain boundaries is described through Fermi-Dirac statistics of site occupancy. The susceptibility of hydrogen segregation to symmetric tilt grain boundaries is discussed in terms of the misorientation angle, the defect type characteristics at the grain boundary, temperature, and the prescribed bulk hydrogen fraction of occupied sites. Through this formalism, it is found that hydrogen trapping on grain boundaries clearly correlates with the grain boundary structure (i.e. type of structural unit composing the grain boundary), and the associated grain boundary misorientation. Specifically, for symmetric tilt grain boundaries about the [0 0 1] axis, grain boundaries composed of both B and C structural units show a lower segregation susceptibility than other grain boundaries. A direct correlation between the segregation susceptibility and the intrinsic net defect density is provided through the Frank-Bilby formalism. Overall, the present formulation could prove to be a simple and useful model to identify classes of grain boundaries relevant to grain boundary engineering.

With the increasing interplay between experimental and computational approaches at multiple length scales, new research directions are emerging in materials science and computational mechanics. Such cooperative interactions find many applications in the development, characterization and design of complex material systems. This manuscript provides a broad and comprehensive overview of recent trends in which predictive modeling capabilities are developed in conjunction with experiments and advanced characterization to gain a greater insight into structure–property relationships and study various physical phenomena and mechanisms. The focus of this review is on the intersections of multiscale materials experiments and modeling relevant to the materials mechanics community. After a general discussion on the perspective from various communities, the article focuses on the latest experimental and theoretical opportunities. Emphasis is given to the role of experiments in multiscale models, including insights into how computations can be used as discovery tools for materials engineering, rather than to “simply” support experimental work. This is illustrated by examples from several application areas on structural materials. This manuscript ends with a discussion on some problems and open scientific questions that are being explored in order to advance this relatively new field of research.

Here, we demonstrate a broadband, polarization independent, wide-angle absorber based on a metallic metasurface architecture, which accomplishes greater than 90% absorptance in the visible and near-infrared range of the solar spectrum, and exhibits low absorptivity (emissivity) at mid- and far-infrared wavelengths. The complex unit cell of the metasurface solar absorber consists of eight pairs of gold nano-resonators that are separated from a gold ground plane by a thin silicon dioxide spacer. Moreover, our experimental measurements reveal high-performance absorption over a wide range of incidence angles for both s- and p-polarizations. We also investigate numerically the frequency-dependent field and current distributions to elucidate how the absorption occurs within the metasurface structure.

Dimethyl carbonate (DMC) is a promising oxygenated additive or substitute for hydrocarbon fuels, because of the absence of C-C bonds and the large oxygen content in its molecular structure. To better understand its chemical oxidation and combustion kinetics, flow reactor pyrolysis at different pressures (40, 200 and 1040 mbar) and low-pressure laminar premixed flames with different equivalence ratios (1.0 and 1.5) were investigated. Mole fraction profiles of many reaction intermediates and products were obtained within estimated experimental uncertainties. From theoretical calculations and estimations, a detailed kinetic model for DMC pyrolysis and high-temperature combustion consisting of 257 species and 1563 reactions was developed. The performance of the kinetic model was then analyzed using detailed chemical composition information, primarily from the present measurements. In addition, it was examined against the chemical structure of an opposed-flow diffusion flame, relying on global combustion properties such as the ignition delay times and laminar burning velocities. These extended comparisons yielded overall satisfactory agreement, demonstrating the applicability of the present model over a wide range of high-temperature conditions.

The purpose of this research is to describe and illustrate practical methods that can be used to construct tolerance bounds for a multivariate measurement associated with a covariate. These methods rely on principal components analysis and the parametric bootstap. The methods are illustrated with an example in which the vibration environment experienced by a test object being carried by an aircraft (known as captive carry) is characterized.

Silicon chips hosting a single donor can be used to store and manipulate one bit of quantum information. However, a central challenge for realizing quantum logic operations is to couple donors to one another in a controllable way. To achieve this, several proposals rely on using nearby quantum dots (QDs) to mediate an interaction. In this work, we demonstrate the coherent coupling of electron spins between a single 31 P donor and an enriched 28 Si metal-oxide-semiconductor few-electron QD. We show that the electron-nuclear spin interaction on the donor can drive coherent rotations between singlet and triplet electron spin states of the QD-donor system. Moreover, we are able to tune electrically the exchange interaction between the QD and donor electrons. Furthermore, the combination of single-nucleus-driven rotations and voltage-tunable exchange provides every key element for future all-electrical control of spin qubits, while requiring only a single QD and no additional magnetic field gradients

This initial draft document contains formative data model content for select areas of Re-Engineering Phase 2 IDC System. The purpose of this document is to facilitate discussion among the stakeholders. It is not intended as a definitive proposal.

This tutorial walks the user through analysis examples using the Contingency Contractor Optimization Tool Prototype. The examples are designed to showcase key capabilities of the tool. The main goal of this tutorial is to provide examples of how to use the tool to perform analyses to those users acting in the analyst role. All examples and locations used in the prototype are fictional, but are intended to be realistic. Users reading this manual are expected to have a basic understanding and familiarity with the Contingency Contractor Optimization Tool Prototype. This tutorial includes scenarios for the occurrence of two wars, Prussia and New Granada.

This document provides training examples to provide users practice in using the tool. Detailed instructions on how to use the tool can be found in the User Manual (SAND2015-6028).The Contingency Contractor Optimization project is intended to address former Secretary Gates’ mandate in a January 2011 memo and DoDI 3020.41 by delivering a centralized strategic planning tool that allows senior decision makers to quickly and accurately assess the impacts, risks, and mitigation strategies associated with utilizing contract support. Based on an electronic storyboard prototype developed in Phase 2, the CCOT-P engineering prototype was refined in Phase 3 of the OSD ATL Contingency Contractor Optimization project to support strategic planning for contingency contractors. CCOT-P uses a model to optimize the total workforce mix by minimizing the combined total costs for the selected mission scenarios. The model will optimize the match of personnel groups (military, DoD civilian, and contractors) and capabilities to meet the mission requirements as effectively as possible, based on risk, cost, and other requirements.

The process of simultaneously measuring range and radial velocity with radar is accompanied by an inherent uncertainty or ambiguity in the values obtained. The choice of radar waveform allows some control over this uncertainty. This study examines the frequency-coded pulse-burst waveform as it relates to determination of the range and radial velocity of a moving target. The radar ambiguity function and the matched-filter response are presented for a certain class of frequency-coded pulse bursts, in which each subpulse contains exactly an integer number of cycles. The study is specialized further to the examination of a pulse burst based on a special sequence of integers called a Costas sequence. The advantages and disadvantages of this special waveform are described. Results from simulated measurements are included.

Genetic algorithms provide attractive options for performing nonlinear multi-objective combinatorial design optimization, and they have proven very useful for optimizing individual systems. However, conventional genetic algorithms fall short when performing holistic portfolio optimizations in which the decision variables also include the integer counts of multiple system types over multiple time periods. When objective functions are formulated as analytic functions, we can formally differentiate with respect to system counts and use the resulting gradient information to generate favorable mutations in the count variables. We apply several variations on this basic idea to an idealized hanging chain example to obtain >> 1000x speedups over conventional genetic algorithms in both single - and multi-objective cases. We develop a more complex example of a notional military portfolio that includes combinatorial design variables and dependency constraints between the design choices. In this case, our initial results are mixed, but many variations are still open to further research.

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The formation of He bubbles in erbium tritides is a significant process in the aging of these materials. Due to the long-standing uncertainty about the initial nucleation process of these bubbles, there is interest in mechanisms that can lead to the localization of He in erbium hydrides. Previous work has been unable to identify nucleation sites in homogeneous erbium hydride. This work builds on the experimental observation that erbium hydrides have nano- scale erbium oxide precipitates due to the high thermodynamic stability of erbium oxide and the ubiquitous presence of oxygen during materials processing. Fundamental DFT calculations indicate that the He is energetically favored in the oxide relative to the bulk hydride. Activation energies for the motion of He in the oxide and at the oxide-hydride interface indicate that trapping is kinetically feasible. A simple kinetic Monte Carlo model is developed that demonstrates the degree of trapping of He as a function of temperature and oxide fraction.

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During FY15, Sandia National Laboratories executed research and development (R&D) work on a portfolio of 16 SunShot Program Systems Integration (SI) agreements, with a total FY15 budget of $13.2 million. This document summarizes the impact of the Sandia contributions based on Sandia’s direct contributions by DOE.

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This report highlights overall design consideration regarding automation and database collection and extrapolation prototype for Farmpod, LLC. There are potentially many combinations of software, hardware, and networking which suffices for the requirements. For this report, we suggest a Raspberry Pi 2 Model B for the hardware. We suggest the Mako application server for the user interface and RPIO python modules for automated software processes. At the present moment, security is not a major concern, but should be addressed during the initial design phase. The software stack consists of two primary components: the automated processes and application server to implement a user interface.

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This report is a benchmarking studying for the Sandia Create Project provided by Cornerstone Project Management, Inc.

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Accurate simulation of the plastic deformation of ductile metals is important to the design of structures and components to performance and failure criteria. Many techniques exist that address the length scales relevant to deformation processes, including dislocation dynamics (DD), which models the interaction and evolution of discrete dislocation line segments, and crystal plasticity (CP), which incorporates the crystalline nature and restricted motion of dislocations into a higher scale continuous field framework. While these two methods are conceptually related, there have been only nominal efforts focused at the global material response that use DD-generated information to enhance the fidelity of CP models. To ascertain to what degree the predictions of CP are consistent with those of DD, we compare their global and microstructural response in a number of deformation modes. After using nominally homogeneous compression and shear deformation dislocation dynamics simulations to calibrate crystal plasticity ow rule parameters, we compare not only the system-level stress-strain response of prismatic wires in torsion but also the resulting geometrically necessary dislocation density fields. To establish a connection between explicit description of dislocations and the continuum assumed with crystal plasticity simulations we ascertain the minimum length-scale at which meaningful dislocation density fields appear. Furthermore, our results show that, for the case of torsion, that the two material models can produce comparable spatial dislocation density distributions.

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We have performed an initial evaluation and testing program to assess the effectiveness of a hydroxyapatite (Ca10(PO4)6(OH)2) permeable reactive barrier and source area treatment to decrease uranium mobility at the Department of Energy (DOE) former Old Rifle uranium mill processing site in Rifle, western Colorado. Uranium ore was processed at the site from the 1940s to the 1970s. The mill facilities at the site as well as the uranium mill tailings previously stored there have all been removed. Groundwater in the alluvial aquifer beneath the site still contains elevated concentrations of uranium, and is currently used for field tests to study uranium behavior in groundwater and investigate potential uranium remediation technologies. The technology investigated in this work is based on in situ formation of apatite in sediment to create a subsurface apatite PRB and also for source area treatment. The process is based on injecting a solution containing calcium citrate and sodium into the subsurface for constructing the PRB within the uranium plume. As the indigenous sediment micro-organisms biodegrade the injected citrate, the calcium is released and reacts with the phosphate to form hydroxyapatite (precipitate). This paper reports on proof-of-principle column tests with Old Rifle sediment and synthetic groundwater.

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Sandia National Laboratories (SNL) Environmental Management System is the integrated approach for members of the workforce to identify and manage environmental risks. Each Fiscal Year (FY) SNL performs an analysis to identify environmental aspects, and the environmental programs associated with them are charged with the task of routinely monitoring and measuring the objectives and targets that are established to mitigate potential impacts of SNL's operations on the environment. An annual summary of the results achieved towards meeting established Sandia Corporation and SNL Site-specific objectives and targets provides a connection to, and rational for, annually revised environmental aspects. The purpose of this document is to summarize the results achieved and documented in FY 2015.

No industry-wide standards yet exist for minimum properties in additively manufactured (AM) metals. While AM alloys such as 17-4 precipitation hardened stainless steel have been shown to have average properties that can be comparable to wrought or cast product, they suffer from inconsistent performance. Variability in the feedstock powder, feature sizes, thermal history, and laser performance can lead to unpredictable surface finish, chemistry, phase content, and defects. To address this issue, rapid, efficient, high-throughput mechanical testing and data analysis was developed, providing profound statistical insight into the stochastic variability in properties. With this new approach, 1000’s of comprehensive tensile tests can be performed for the cost of 10’s of conventional tests. This new high-throughput approach provides a material qualification pathway that is commensurate with the quick turn-around benefit of AM.

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The Enhanced Surveillance Sub-program has an annual NNSA requirement to submit a comprehensive report on all our fiscal year activities right after the start of the next calendar year. As most of you know, we collate all of our PI task submissions into a single volume that we send to NNSA, our customers, and use for other programmatic purposes. The functional objective of this report is to formally document the purpose, status, and accomplishments and impacts of all our work. For your specific submission, please follow the instructions described below and use the template provided. These are essentially the same as was used last year. We recognize this report may also include information on specific age-related findings that you will provide again in a few months as input to the Stockpile Annual Assessment process (e.g., in the submittal of your Component Assessment Report). However, the related content of your ES AR input should provide an excellent foundation that can simply be updated as needed for your Annual Assessment input.

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