Publications

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For more than a half century of service to the nation, Sandia National Laboratories/New Mexico (SNL/NM) is on the threshold of major change. The physical boundaries are finite and the utilization and development of the lands under SNL's management require a commitment toward thoughtful stewardship. The composition of these lands is a diverse ecosystem comprised of varied flora and fauna within a landscape that moves between urban development and natural open space.

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Deep-water offshore sites are an untapped opportunity to bring large-scale offshore wind energy to coastal population centers. The primary challenge has been the projected high costs for floating offshore wind systems. This work presents a comprehensive investigation of a new opportunity for deep-water offshore wind using large-scale vertical axis wind turbines. Owing to inherent features of this technology, there is a potential transformational opportunity to address the major cost drivers for floating wind using vertical axis wind turbines. The focus of this report is to evaluate the technical potential for this new technology. The approach to evaluating this potential was to perform system design studies focused on improving the understanding of technical performance parameters while looking for cost reduction opportunities. VAWT design codes were developed in order to perform these design studies. To gain a better understanding of the design space for floating VAWT systems, a comprehensive design study of multiple rotor configuration options was carried out. Floating platforms and moorings were then sized and evaluated for each of the candidate rotor configurations. Preliminary LCOE estimates and LCOE ranges were produced based on the design study results for each of the major turbine and system components. The major outcomes of this study are a comprehensive technology assessment of VAWT performance and preliminary LCOE estimates that demonstrate that floating VAWTs may have favorable performance and costs in comparison to conventional HAWTs in the deep-water offshore environment where floating systems are required, indicating that this new technology warrants further study.

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Additive manufacturing of mixed potential electrochemical sensors opens the possibility to perform rapid prototyping of electrode and electrolyte materials. We report for the first time the use of this technique for the fabrication of solid-state electrochemical gas sensors of the mixed potential type and assessment of variability in the manufacturing process. La_0.87Sr_0.13CrO₃ (LSCO) and Pt electrodes bridged with a porous yttria-stabilized zirconia (YSZ) have been deposited on YSZ substrates by direct-write extrusion of pastes and inks. The sensors are evaluated for their sensitivity to 200 ppm of NO_x, C₃H₈, and NH₃. There is a need to understand how variations in intrinsic materials parameters during manufacturing such as differences in porosity affect the gas sensing of additively manufactured sensors to guide optimization of their performance and serve as quality control techniques. Further characterizations of these devices include electrochemical impedance spectroscopy and an aqueous electrochemical assessment of the electrode surface area and diffusion through the porous layer. In conclusion, we find a correlation of increased sensitivity with larger gas reaction impedance, higher Pt electrode surface area, and slower diffusion.

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Trichloroethene (TCE) and nitrate have been identified as constituents of concern in groundwater at the Sandia National Laboratories, New Mexico (SNL/NM) Technical Area (TA)-V Groundwater (TAVG) Area of Concern (AOC) based on detections above the U.S. Environmental Protection Agency (EPA) maximum contaminant level (MCL) in samples collected from monitoring wells. The EPA MCLs and the State of New Mexico drinking water standards for TCE and nitrate are 5 micrograms per liter and 10 milligrams per liter (as nitrogen), respectively.

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The performance and sensitivity of aged composite explosives based on the epsilon polymorph of hexanitrohexaazaisowurtzitane (ϵ-CL-20) have been evaluated with the laser-induced air shock from energetic materials (LASEM) technique using only milligram quantities of material. The LASEM results demonstrated reduced explosive performance (i. e., lower estimated detonation velocities) and higher sensitivity to ignition with increasing ageing. Chemical analysis of the explosive formulation subjected to ambient and accelerated aging was conducted to help understand the LASEM results. The Fourier Transform Infrared (FTIR) spectra revealed no evidence for conversion to lower-energy polymorphs. Based on the desorption gas chromatography/mass spectrometry (D-GC/MS) results, the observed decrease in performance and increase in sensitivity for the explosive powder aged at 100 °C (relative to ambient and 70 °C aging) have been attributed to changes related to solvent inclusions in the molding powders.

The MagLIF (Magnetized Liner Inertial Fusion) experiment at Sandia National Labs is one of the three main approaches to inertial confinement fusion. Radiographic measurements of the imploding liner have shown helical structuring that was not included in MagLIF scaling calculations but that could fundamentally change the viability of the approach. We present the first MagLIF linear dynamics simulations, using extended magnetohydrodynamical (XMHD) as well as standard MHD modeling, that reproduce these helical structures, thus enabling a physical understanding of their origin and development. Specifically, it is found that low-density plasma from the simulated power flow surfaces can compress the axial flux in the region surrounding the liner, leading to a strong layer of axial flux on the liner. The strong axial magnetic field on the liner imposes helical magneto-Rayleigh-Taylor perturbations into the imploding liner. A detailed comparison of XMHD and MHD modeling shows that there are defects in the MHD treatment of low-density plasma dynamics that are remedied by inclusion of the Hall term that is included in our XMHD model. In order to obtain fair agreement between XMHD and MHD, great care must be taken in the implementation of the numerics, especially for MHD. Even with a careful treatment of low-density plasma, MHD exhibits significant shortcomings that emphasize the importance of using XMHD modeling in pulsed-power driven high-energy-density experiments. The present results may explain why past MHD modeling efforts have failed to produce the helical structuring without initially imposing helical perturbations.

Penetration of distributed energy resources (DERs) is rapidly increasing in the bulk power system (BPS); they are growing to be a significant portion of generation. As such, grid-support capabilities are being developed and implemented. However, as their presence increases, the impact of DERs on the BPS also increases. Therefore, if a disturbance occurs in the DER system, its effects could propagate throughout the BPS. These disturbances could range from equipment malfunctions to resource variability to cyber attacks.

Laser-driven magnetized liner inertial fusion (MagLIF) is being developed on the OMEGA Laser System to study scaling. MagLIF targets require a preheat laser entrance window that can hold the gas in the target yet allow sufficient laser energy to enter the gas. For OMEGA MagLIF targets, 1.8-μm-thick polyimide foils were found to be sufficient to hold a fuel pressure of up to 14 atm. Transmission and reflection of an OMEGA beam incident on such foils were measured with a calorimeter and time-resolved spectrometers for 2.5-ns square-shaped pulses, with energies from 60 to 200 J, focused to intensities from 0.65 to 2.2 × 1014 W/cm2. The laser energy transmitted in every case exceeded that required to achieve the goal of preheating the gas to 100 eV. The time-resolved measurements showed an initial period with very low, decreasing transmission, the duration of which decreased with increasing intensity, followed by a rapid transition to full transmission, accompanied by brief sidescattering of the transmitted light with a significant red shift. Reflection was always negligible. Two-dimensional radiation-hydrodynamic simulations, using 3-D ray tracing with inverse bremsstrahlung energy deposition, did not capture the rapid transition to full transmission, showing instead a slow increase in transmission, without significant sidescatter or red shift. We propose that full transmission is achieved by self-focusing followed by ponderomotive blowout of the plasma.

State estimation is a fundamental part of monitoring, control, and real-time optimization in continuous pharmaceutical manufacturing. For nonlinear dynamic systems with hard constraints, moving horizon estimation (MHE) can estimate the current state by solving a well-defined optimization problem where process complexities are explicitly considered as constraints. Traditional MHE techniques assume random measurement noise governed by some normal distributions. However, state estimates can be unreliable if noise is not normally distributed or measurements are contaminated with gross or systematic errors. To improve the accuracy and robustness of state estimation, we incorporate robust estimators within the standard MHE skeleton, leading to an extended MHE framework. The proposed MHE approach is implemented on two pharmaceutical continuous feeding–blending system (FBS) configurations which include loss-in-weight (LIW) feeders and continuous blenders. Numerical results show that our MHE approach is robust to gross errors and can provide reliable state estimates when measurements are contaminated with outliers and drifts. Moreover, the efficient solution of the MHE realized in this work, suggests feasible application of on-line state estimation on more complex continuous pharmaceutical processes.

The quality of automatic signal detections from sensor networks depends on individual detector trigger levels (TLs) from each sensor. The largely manual process of identifying effective TLs is painstaking and does not guarantee optimal configuration settings, yet achieving superior automatic detection of signals and ultimately, events, is closely related to these parameters. We present a Dynamic Detector Tuning (DDT) system that automatically adjusts effective TL settings for signal detectors to the current state of the environment by leveraging cooperation within a local neighborhood of network sensors. After a stabilization period, the DDT algorithm can adapt in near-real time to changing conditions and automatically tune a signal detector to identify (detect) signals from only events of interest. Our current work focuses on reducing false signal detections early in the seismic signal processing pipeline, which leads to fewer false events and has a significant impact on reducing analyst time and effort. This system provides an important new method to automatically tune detector TLs for a network of sensors and is applicable to both existing sensor performance boosting and new sensor deployment. With ground truth on detections from a local neighborhood of seismic sensors within a network monitoring the Mount Erebus volcano in Antarctica, we show that DDT reduces the number of false detections by 18% and the number of missed detections by 11% when compared with optimal fixed TLs for all sensors.

This work describes the results of a quantitative uncertainty analysis of the thermal-hydraulic subchannel code for nuclear engineering applications, Coolant Boiling in Rod Arrays-Three Field (COBRA-TF). CTF is used, which is a version of COBRA-TF developed in cooperation between the Consortium for Advanced Simulation of Light Water Reactors and North Carolina State University. Four steady-state cases from Phase II Exercise 3 of the Organisation for Economic Co-operation and Development/Nuclear Energy Agency Light Water Reactor Uncertainty Analysis in Modeling (UAM) Benchmark are analyzed using the statistical analysis tool, Design Analysis Kit for Optimization and Terascale Applications (Dakota). The input parameters include boundary condition, geometry, and modeling uncertainties, which are selected using a sensitivity study and then defined based on expert judgment. A forward uncertainty quantification method with Latin hypercube sampling (LHS) is used, where the sample size is based on available computational resources. The means and standard deviations of thermal-hydraulic quantities of interest are reported, as well as the Spearman rank correlation coefficients between the inputs and outputs. The means and standard deviations are accompanied by their respective standard errors, and the correlation coefficients are tested for statistical significance. The quantities of interest include void fractions, temperatures, and pressure drops. The predicted uncertainty in all parameters remains relatively low for all quantities of interest. The dominant sources of uncertainty are identified. For cases based on experiments, two different validation metrics are used to quantify the difference between measured and predicted void fractions. The results compare well with past studies, but with a number of improvements: the use of an updated CTF input deck using the current UAM specification and the most recent version of CTF, the use of an LHS method, an analysis of standard errors for the statistical results, and a quantitative comparison to experimental data. Though the statistical uncertainty analysis framework presented herein is applied to thermal-hydraulic analyses, it is generally applicable to any simulation tool. Given a specified amount of computational resources, it can be used to quantify statistical significance through the use of fundamental statistical analyses. This is in contrast with the prevailing methods in nuclear engineering, which provide a sample size necessary to achieve a specified level of statistical certainty.

Increasing penetration levels of renewables have transformed how power systems are operated. High levels of uncertainty in production make it increasingly difficulty to guarantee operational feasibility; instead, constraints may only be satisfied with high probability. We present a chance-constrained economic dispatch model that efficiently integrates energy storage and high renewable penetration to satisfy renewable portfolio requirements. Specifically, we require that wind energy contribute at least a prespecified proportion of the total demand and that the scheduled wind energy is deliverable with high probability. We develop an approximate partial sample average approximation (PSAA) framework to enable efficient solution of large-scale chance-constrained economic dispatch problems. Computational experiments on the IEEE-24 bus system show that the proposed PSAA approach is more accurate, closer to the prescribed satisfaction tolerance, and approximately 100 times faster than standard sample average approximation. Finally, the improved efficiency of our PSAA approach enables solution of a larger WECC-240 test system in minutes.

The decomposition of a one-dimensional composition wave in Cu-Ni(Fe) nanolaminate structures is quantified using X-ray diffraction to assess kinetics of the interdiffusion process for samples aged at room temperature for 30 years. Definitive evidence for growth to the composition modulation within the chemical spinodal is found through measurement of a negative interdiffusivity for each of sixteen different nanolaminate samples over a composition wavelength range of 2.1-10.6 nm. A diffusivity value Ď of 1.77 × 10-24 cm2·s-1 is determined for the Cu-Ni(Fe) alloy system, perhaps the first such measurement at a ratio of melt temperature to test temperature that is greater than 5. The anomalously high diffusivity value with respect to bulk diffusion is attributed to the nanolaminate structure that features paths for short-circuit diffusion through interlayer grain boundaries.

A new class of continuously-differentiable shape functions is developed and applied to two-dimensional electrostatic PIC simulation on an unstructured simplex (triangle) mesh. It is shown that troublesome aliasing instabilities are avoided for cold plasma simulation in which the Debye length is as small as 0.01 cell sizes. These new shape functions satisfy all requirements for PIC particle shape. They are non-negative, have compact support, and partition unity. They are given explicitly by cubic expressions in the usual triangle logical (areal) coordinates. The shape functions are not finite elements because their structure depends on the topology of the mesh, in particular, the number of triangles neighboring each mesh vertex. Nevertheless, they may be useful as approximations to solution of other problems in which continuity of derivatives is required or desired.

A configurable-bandwidth (BW) filter is presented in this paper for pulsed radar applications. To eliminate dispersion effects in the received waveform, a finite impulse response (FIR) topology is proposed, which has a measured standard deviation of an in-band group delay of 11 ns that is primarily dominated by the inherent, fully predictable delay introduced by the sample-and-hold. The filter operates at an IF of 20 MHz, and is tunable in BW from 1.5 to 15 MHz, which makes it optimal to be used with varying pulse widths in the radar. Employing a total of 128 taps, the FIR filter provides greater than 50-dB sharp attenuation in the stopband in order to minimize all out-of-band noise in the low signal-to-noise received radar signal. Fabricated in a 0.18-μm silicon on insulator CMOS process, the proposed filter consumes approximately 3.5 mW/tap with a 1.8-V supply. A 20-MHz two-tone measurement with 200-kHz tone separation shows IIP3 greater than 8.5 dBm.

This study examined the cause of nonwetted regions of the gold (Au) finish on iron-nickel (Fe-Ni) alloy lids that seal ceramic packages using the 80Au-20Sn solder (wt %, abbreviated Au-Sn) and their impact on the final lid-to-ceramic frame solder joint. The Auger electron spectroscopy (AES) surface and depth profile techniques identified surface and through-thickness contaminants in the Au metallization layer. In one case, the AES analysis identified background levels of carbon (C) contamination on the surface; however, the depth profile detected Fe and Ni contaminants that originated from the plating process. The Fe and Ni could impede the completion of wetting and spreading to the edge of the Au metallization. The Au layer of lids not exposed to a Au-Sn solder reflow step had significant surface and through-thickness C contamination. Inorganic contaminants were absent. Subsequent simulated reflow processes removed the C contamination from the Au layer without driving Ni diffusion from the underlying solderable layer. An Au metallization having negligible C contamination developed elevated C levels after exposure to a simulated reflow process due to C contamination diffusing into it from the underlying Ni layer. However, the second reflow step removed that contamination from the Au layer, thereby allowing the metallization to support the formation of lid-to-ceramic frame Au-Sn joints without risk to their mechanical strength or hermeticity.

This paper examines the role of crude oil's organic acid surface active compounds (SAC) in determining the reservoir wettability over a range of salinities and temperatures. To isolate the effects of individual SACs, this project used model oil mixtures of pure decane and single SACs to represent the oleic phase. Due to the large number of experiments in this study, we used wettability measurement method by the modified flotation technique (MFT) to produce fast, reliable, and quantitative results. The results showed that oil wetting by decane increased with temperature for carbonate rocks. Sandstones oil wetting showed little temperature dependency. The presence of long-chained acids in decane increased oil wetting in sandstone and carbonate rocks as salinity was lowered, while the short-chained acid increased water wetting under the same conditions. The effect of organic acids on wettability was slightly enhanced with increasing temperature for all rock types.

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Recent studies have revealed that caryophyllene and its stereoisomers not only exhibit multiple biological activities but also have desired properties as renewable candidates for ground transportation and jet fuel applications. This study presents the first significant production of caryophyllene and caryolan-1-ol by an engineered E. coli with heterologous expression of mevalonate pathway genes with a caryophyllene synthase and a caryolan-1-ol synthase. By optimizing metabolic flux and fermentation parameters, the engineered strains yielded 449 mg/L of total terpene, including 406 mg/L sesquiterpene with 100 mg/L caryophyllene and 10 mg/L caryolan-1-ol. Furthermore, a marine microalgae hydrolysate was used as the sole carbon source for the production of caryophyllene and other terpene compounds. Under the optimal fermentation conditions, 360 mg/L of total terpene, 322 mg/L of sesquiterpene, and 75 mg/L caryophyllene were obtained from the pretreated algae hydrolysates. The highest yields achieved on the biomass basis were 48 mg total terpene/g algae and 10 mg caryophyllene/g algae and the caryophyllene yield is approximately ten times higher than that from plant tissues by solvent extraction. The study provides a sustainable alternative for production of caryophyllene and its alcohol from microalgae biomass as potential candidates for next generation aviation fuels.

We describe pyomo.dae, an open source Python-based modeling framework that enables high-level abstract specification of optimization problems with differential and algebraic equations. The pyomo.dae framework is integrated with the Pyomo open source algebraic modeling language, and is available at http://www.pyomo.org. One key feature of pyomo.dae is that it does not restrict users to standard, predefined forms of differential equations, providing a high degree of modeling flexibility and the ability to express constraints that cannot be easily specified in other modeling frameworks. Other key features of pyomo.dae are the ability to specify optimization problems with high-order differential equations and partial differential equations, defined on restricted domain types, and the ability to automatically transform high-level abstract models into finite-dimensional algebraic problems that can be solved with off-the-shelf solvers. Moreover, pyomo.dae users can leverage existing capabilities of Pyomo to embed differential equation models within stochastic and integer programming models and mathematical programs with equilibrium constraint formulations. Collectively, these features enable the exploration of new modeling concepts, discretization schemes, and the benchmarking of state-of-the-art optimization solvers.

Atomic structure of N-electron atoms is often determined by solving the Hartree-Fock equations, which are a set of integro-differential equations. The integral part of the Hartree-Fock equations treats electron exchange, but the Hartree-Fock equations are not often treated as an integro-differential equation. The exchange term is often approximated as an inhomogeneous or an effective potential so that the Hartree-Fock equations become a set of ordinary differential equations (which can be solved using the usual shooting methods). Because the Hartree-Fock equations are an iterative-refinement method, the inhomogeneous term relies on the previous guess of the wavefunction. In addition, there are numerical complications associated with solving inhomogeneous differential equations. This work uses matrix methods to solve the Hartree-Fock equations as an integro-differential equation. It is well known that a derivative operator can be expressed as a matrix made of finite-difference coefficients; energy eigenvalues and eigenvectors can be obtained by using linear-algebra packages. The integral (exchange) part of the Hartree-Fock equation can be approximated as a sum and written as a matrix. The Hartree-Fock equations can be solved as a matrix that is the sum of the differential and integral matrices. We compare calculations using this method against experiment and standard atomic structure calculations. This matrix method can also be used to solve for free-electron wavefunctions, thus improving how the atoms and free electrons interact. This technique is important for spectral line broadening in two ways: it improves the atomic structure calculations, and it improves the motion of the plasma electrons that collide with the atom.

The conservation of total water is an important numerical feature for global Earth system models. Even small conservation problems in the water budget can lead to systematic errors in century-long simulations. This study quantifies and reduces various sources of water conservation error in the atmosphere component of the Energy Exascale Earth System Model. Several sources of water conservation error have been identified during the development of the version 1 (V1) model. The largest errors result from the numerical coupling between the resolved dynamics and the parameterized sub-grid physics. A hybrid coupling using different methods for fluid dynamics and tracer transport provides a reduction of water conservation error by a factor of 50 at 1° horizontal resolution as well as consistent improvements at other resolutions. The second largest error source is the use of an overly simplified relationship between the surface moisture flux and latent heat flux at the interface between the host model and the turbulence parameterization. This error can be prevented by applying the same (correct) relationship throughout the entire model. Two additional types of conservation error that result from correcting the surface moisture flux and clipping negative water concentrations can be avoided by using mass-conserving fixers. With all four error sources addressed, the water conservation error in the V1 model becomes negligible and insensitive to the horizontal resolution. The associated changes in the long-term statistics of the main atmospheric features are small. A sensitivity analysis is carried out to show that the magnitudes of the conservation errors in early V1 versions decrease strongly with temporal resolution but increase with horizontal resolution. The increased vertical resolution in V1 results in a very thin model layer at the Earth's surface, which amplifies the conservation error associated with the surface moisture flux correction. We note that for some of the identified error sources, the proposed fixers are remedies rather than solutions to the problems at their roots. Future improvements in time integration would be beneficial for V1.

Analysis systems incorporating atmospheric observations could provide a powerful tool for validating fossil fuel CO2 (ffCO2) emissions reported for individual regions, provided that fossil fuel sources can be separated from other CO2 sources or sinks and atmospheric transport can be accurately accounted for. We quantified ffCO2 by measuring radiocarbon (14C) in CO2, an accurate fossil-carbon tracer, at nine observation sites in California for three months in 2014-15. There is strong agreement between the measurements and ffCO2 simulated using a high-resolution atmospheric model and a spatiotemporally-resolved fossil fuel flux estimate. Inverse estimates of total in-state ffCO2 emissions are consistent with the California Air Resources Board's reported ffCO2 emissions, providing tentative validation of California's reported ffCO2 emissions in 2014-15. Continuing this prototype analysis system could provide critical independent evaluation of reported ffCO2 emissions and emissions reductions in California, and the system could be expanded to other, more data-poor regions.

Acoustoelastic coupling occurs when a hollow structure's in-vacuo mode aligns with an acoustic mode of the internal cavity. The impact of this coupling on the total dynamic response of the structure can be quite severe depending on the similarity of the modal frequencies and shapes. Typically, acoustoelastic coupling is not a design feature, but rather an unintended result that must be remedied as modal tests of structures are often used to correlate or validate finite element models of the uncoupled structure. Here, however, a test structure is intentionally designed such that multiple structural and acoustic modes are well-aligned, resulting in a coupled system that allows for an experimental investigation. First, coupling in the system is identified using a measure termed the magnification factor. Next, the structural-acoustic interaction is measured. Modifications to the system demonstrate the dependency of the coupling on changes in the mode shape and frequency proximity. This includes an investigation of several practical techniques used to decouple the system by altering the internal acoustic cavity, as well as the structure itself. These results show that acoustic absorption material effectively decoupled the structure while structural modifications, in their current form, proved unsuccessful. Readily available acoustic absorptive material was effective in reducing the coupled effects while presumably adding negligible mass or stiffness to the structure.

UAS and TBS operations at Oliktok Point, Alaska, have laid the groundwork for extended and semiroutine operations of such vehicles by the DOE ARM program. This paper provided an overview of these activities, along with insights into obstacles overcome and initial science achieved. While measurements from these initial activities are just beginning to be analyzed, these observations demonstrate the value of the new perspectives offered by these platforms, including information on spatial variability and vertical structure, and over difficult-to-sample surfaces such as newly forming sea ice and partially frozen tundra. Over the next few years, the measurements obtained, and those to be collected in the near future, will continue to be analyzed and used for model and remote sensing retrieval development and for the production of scientific understanding. Some such studies are currently being prepared for publication, offering new insights into atmospheric thermodynamic structure, aerosol processes, cloud macro- and microphysics, and turbulent and radiative energy fluxes at high latitudes. Information gained on the efficient use of unmanned platforms in the Arctic will benefit future missions, while scientific insight from such activities will continue, providing a valuable complement to measurements obtained from ARM's surface-based sensors and those provided by crewed research aircraft and satellites.

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

The Overall Objectives of this study are: 1).Create compact gaseous and delivered liquid hydrogen reference station designs appropriate for urban locations, enabled by hazard/harm mitigations, near-term technology improvements, and layouts informed by risk (performance-based design). 2) Disseminate results and obtain feedback through reports and a workshop with stakeholders representing code/standard development organization, station developers, code officials, and equipment suppliers. 3) Identify and provide designs for compact station concepts which enable siting on 3-times the number of stations in the dense urban example of San Francisco.

To understand the mathematics behind Uncertainty Quantification (UQ), one first needs to become familiar with orthogonal polynomials, which in turn requires a grasp of abstract algebra. This note covers some of the basics of abstract algebra.

We report on thermally tunable modulators, with efficiencies up to 2.16 nm/mW. Efficient performance was accomplished through integrated heater design and Si substrate removal, where the heavily N+ doped Si heater element is integrated into the body of the microdisk. For comparison, modulators with an external heater design were also tested with small diameter Si substrate removed. The external heavily doped N+Si heater bars were fabricated outside the diameter of the microdisk. Efficiency for external heater design was 0.68 nm/mW with substrate removed. Both types of thermal modulators were experimentally tested and simulated for a complete understanding of the Si substrate's influence on heat dissipation with both types benefiting significantly from substrate removal. Agreement between simulation and experimental results was greater than 80% in all instances.

Sampling activities for this reporting period included two semiannual monitoring events each for groundwater and soil-vapor, and four quarterly monitoring events for radon. Annual soilmoisture monitoring was conducted in April 2017, and annual tritium surface soil sampling and annual biota sampling (metals and radionuclides) were conducted in August 2017. All monitoring activities were conducted in accordance with LTMMP requirements and no monitoring results exceeded LTMMP trigger levels. All monitoring results were consistent with historical MWL monitoring data.

MELCOR3 is a complete rewrite of MELCOR2. The physical modeling capabilities will be similar but the code capabilities will be increased. MELCOR3 is written based on the changes in code usage since MELCOR2 was written in the 1980's. The two main changes in code usage are based on uncertainty quantification and on risk analysis.

This document describes how gamma-ray imagers are characterized using the Gamma Detector Response and Analysis Software (GADRAS). The initial step of the characterization process entails definition of detector dimensions and estimation of a few parameters that are specific to gamma-ray imagers. Energy calibration and resolution parameters are then adjusted based on comparison between computed spectra and measurements for several calibration source. These steps are analogous to the way non-imaging spectrometers are characterized. The parameters are then refined by an empirical process to achieved good agreement between measured and computed spectra as functions of gamma-ray energy and angular group.

This report contains a summary of our efforts to correlate head injury simulations predicting intracranial fluid cavitation with clinical assessments of brain injury from blunt impact to the head. Magnetic resonance imaging (MRI) data, collected on traumatic brain injury (TBI) subjects by researchers at the MIND Institute of New Mexico, was acquired for the current work. Specific blunt impact TBI case histories were selected from the TBI data for further study and possible correlation with simulation. Both group and single-subject case histories were examined. We found one single-subject case that was particularly suited for correlation with simulation. Diffusion tensor image (DTI) analysis of the TBI subject identified white matter regions within the brain displaying reductions in fractional anisotropy (FA), an indicator of local damage to the white matter axonal structures. Analysis of functional magnetic resonance image (fMRI) data collected on this individual identified localized regions of the brain displaying hypoactivity, another indicator of brain injury. We conducted high fidelity simulations of head impact experienced by the TBI subject using the Sandia head-neck-torso model and the shock physics computer code CTH. Intracranial fluid cavitation predictions were compared with maps of DTI fractional anisotropy and fMRI hypoactivity to assess whether a possible correlation exists. The ultimate goal of this work is to assess whether one can correlate simulation predictions of intracranial fluid cavitation with the brain injured sites identified by the fMRI and DTI analyses. The outcome of this effort is described in this report.

Many U.S. troops deployed in Iraq and Afghanistan have suffered blast-related, closed-head injuries as a result of being within non-lethal distance of a detonated improvised explosive device (IED). Consequently, we are conducting a modeling & simulation investigation, coupled with clinical diagnostics of brain injury, into the mechanisms associated with blast to the human head that give rise to traumatic brain injury (TBI). In particular, we are attempting to identify the specific conditions of focused stress wave energy within the brain, resulting from blast loading to the head, which define a threshold for persistent brain injury. As these threshold injury conditions are identified, one can then employ a modeling & simulation toolset to assess the efficacy of various helmet designs to mitigate blast exposure that would otherwise lead to traumatic brain injury. In this report, we describe our efforts to establish the role of stress wave interactions in the genesis of traumatic brain injury (TBI) from exposure to explosive blast. We discuss our effort to correlate simulation predictions with clinical assessments of TBI subjects whose brain injuries have been diagnosed by advanced magnetic resonance imaging techniques. This work has been funded through the U.S. Naval Health Research Center, Office of Naval Research, Mr. James Mackiewicz, project funding manager.

Aerial Assessment of Liquid in Clouds at Oliktok (AALCO) Intensive Operation Period (IOP) began in October, 2016 and ended in October, 2017 at the ARM Mobile Facility-3 (AMF-3) at Oliktok Point, Alaska. The operations tested super-cooled liquid water sensors (SLWCs), leaf-wetness sensors, radiosondes, and a distributed temperature sensor (DTS) on tethered balloon system (TBS) platforms throughout the period. An auto-reeler system, a helikite, and a aerostat were tested. When conditions were optimal, the aerostat was preferred to the helikite and the auto-reeler. It was found the SLWCs had better transmission and sensitivity to relay information about the near-surface cloudy boundary layer than the leaf-wetness sensors. The DTS was also found to give useful information about the atmospheric column and deployment is condition-dependent. Results from the SLWCs and DTS are being compared with high resolution Large Eddy Simulations (LES) in the System for Atmospheric Modeling (SAM).

Penetration of distributed energy resources (DERs) is rapidly increasing in the bulk power system (BPS); they are growing to be a significant portion of generation. As such, grid-support capabilities are being developed and implemented; IEEE Std. 1547 mandates new interconnection and interoperability standards to achieve these capabilities and allow remote users to change behaviors to many devices. However, as their presence increases, the impact of DERs on the BPS also increases. Therefore, if a disturbance occurs in the DER system, its effects could propagate throughout the BPS. These disturbances could range from equipment malfunctions to resource variability to cyber attacks. This document will discuss general requirements needed for developing a distributed cryptography module for implementation in DER systems. First, we will examine the composition of DER systems in Section 2. Procedures to identify critical assets and the security of DERs is discussed in Section 3. Section 4 introduces cryptography concepts and Section 5 discusses implementation needs and options. Finally, practical considerations are provided in Section 6 and conclusions are provided in Section 7.

To understand the mathematics behind Uncertainty Quantification (UQ), one first needs to understand the basics of orthogonal polynomials, which this report covers.

We control the electronic structure of the silicon-vacancy (SiV) color-center in diamond by changing its static strain environment with a nano-electro-mechanical system. This allows deterministic and local tuning of SiV optical and spin transition frequencies over a wide range, an essential step towards multiqubit networks. In the process, we infer the strain Hamiltonian of the SiV revealing large strain susceptibilities of order 1 PHz/strain for the electronic orbital states. We identify regimes where the spin-orbit interaction results in a large strain susceptibility of order 100 THz/strain for spin transitions, and propose an experiment where the SiV spin is strongly coupled to a nanomechanical resonator.

Using an atomistic technique consistent with continuum balance laws and drawing on classical fracture mechanics theory, we estimate the resistance to fracture propagation of amorphous silica. We discuss correspondence and deviations from classical linear elastic fracture mechanics theory including size dependence, rigid/floppy modes of deformation, and the effects of surface energy and stress.

Two-dimensional electron density measurements are made in a magnetic ring cusp discharge using laser collisional induced fluorescence. The magnet rings are isolated from the anode structure such that they can be biased independently in order to modulate electron flows through the magnetic cusps. Electron density images are captured as a function of bias voltage in order to assess the effects of current flow through the cusp on the spatial extent of the cusp. We anticipated that for a fixed current density being funneled through the magnetic cusp, the leak width would necessarily increase. Unexpectedly, the leak width, as measured by LCIF images, does not increase. This suggests that the current density is not constant, and that possibly either electrons are being heated or additional ionization events are occurring within the cusp. Spatially resolving electron temperature would be needed to determine if electrons are being heated within the cusp. We also observe breakdown of the anode magnetosheath and formation of anode spots at high bias voltage.

Colliding sea surface waves generate the ocean microbarom, an acoustic signal that may transmit significant energy to the upper atmosphere. Previous estimates of acoustic energy flux from the ocean microbarom and mountain-wind interactions are on the order of 0.01 to 1 mW/m2, heating the thermosphere by tens of Kelvins per day. We captured upgoing ocean microbarom waves with a balloon-borne infrasound microphone; the maximum acoustic energy flux was approximately 0.05 mW/m2. This is about half the average value reported in previous ground-based microbarom observations spanning 8 years. The acoustic flux from the microbarom episode described here may have heated the thermosphere by several Kelvins per day while the source persisted. We suggest that ocean wave models could be used to parameterize acoustically generated heating of the upper atmosphere based on sea state.

Here, this Review Article focuses on the highly versatile and effective method of radiolysis for the synthesis of nanoparticles (NPs). In particular, the formation of bimetallic and alloyed nanoparticles (or nanoalloys), including both known super alloys and novel alloy NP compositions, is described. This Review Article discloses the synthesis techniques that rely on ionizing radiation sources to create metallic NPs. Then, alloy NPs formed from combinations of transition metals and noble metals with varied structures are described. Some of the advantages of radiolysis including exquisite control over the size, monodispersity, and alloying structure of NPs are discussed. Additionally, methodologies that facilitate the synthesis or deposition of NPs onto a range of supports under inert environments are described. Finally, applications of metallic NPs formed by radiolysis are summarized.

Electrical power generation from a moderate-temperature thermal source by means of direct conversion of infrared radiation is important and highly desirable for energy harvesting from waste heat and micropower applications. Here, we demonstrate direct rectified power generation from an unbiased large-area nanoantenna-coupled tunnel diode rectifier called a rectenna. Using a vacuum radiometric measurement technique with irradiation from a temperature-stabilized thermal source, a generated power density of 8 nW/cm2 is observed at a source temperature of 450 °C for the unbiased rectenna across an optimized load resistance. The optimized load resistance for the peak power generation for each temperature coincides with the tunnel diode resistance at zero bias and corresponds to the impedance matching condition for a rectifying antenna. Current-voltage measurements of a thermally illuminated large-area rectenna show current zero crossing shifts into the second quadrant indicating rectification. Photon-assisted tunneling in the unbiased rectenna is modeled as the mechanism for the large short-circuit photocurrents observed where the photon energy serves as an effective bias across the tunnel junction. The measured current and voltage across the load resistor as a function of the thermal source temperature represents direct current electrical power generation.

Here, the impulsive start of a circular cylinder in a shock tube was characterized with time-resolved particle image velocimetry measurements (TR-PIV) using a pulse-burst laser. Three Reynolds numbers Re of 1.07 × 10⁵, 1.63 × 10⁵ and 2.46 × 10⁵ were studied adding insight into the transient process in the vicinity of the drag crisis. One symmetric vortex pair was shed from the cylinder at the lower Reynolds number prior to the wake going asymmetric in a fashion analogous to studies at lower Re. At Re ≥ 1.63 × 10⁵, two or more symmetric vortex pairs occurred prior to asymmetry and the eventual transition to a von Kármán vortex street. The non-dimensional rise time for vortex shedding to begin, as quantified by wavelet analysis, was found to be lower at the two higher Re. Finally, the study indicates a transformation in the impulsive wake to occur at Re near the critical regime and may serve as a benchmark for high Re numerical solutions.

The efficiency of dye-sensitized solar cells (DSSCs) is strongly influenced by dye molecule orientation and interactions with the substrate. Understanding the factors controlling the surface orientation of sensitizing organic molecules will aid in the improvement of both traditional DSSCs and other devices that integrate molecular linkers at interfaces. Here, we describe a general approach to understand relative dye-substrate orientation and provide analytical expressions predicting orientation. We consider the effects of substrate, solvent, and protonation state on dye molecule orientation. In the absence of solvent, our model predicts that most carboxylic acid-functionalized molecules prefer to lie flat (parallel) on the surface, due to van der Waals interactions, as opposed to a tilted orientation with respect to the surface that is favored by covalent bonding of the carboxylic acid group to the substrate. When solvation effects are considered, however, the molecules are predicted to orient perpendicular to the surface. We extend this approach to help understand and guide the orientation of metal-organic framework (MOF) thin-film growth on various metal-oxide substrates. A two-part analytical model is developed on the basis of the results of DFT calculations and ab initio MD simulations that predicts the binding energy of a molecule by chemical and dispersion forces on rutile and anatase TiO2 surfaces, and quantifies the dye solvation energy for two solvents. The model is in good agreement with the DFT calculations and enables rapid prediction of dye molecule and MOF linker binding preference on the basis of the size of the adsorbing molecule, identity of the surface, and the solvent environment. We establish the threshold molecular size, governing dye molecule orientation, for each condition.

Transforming lignin into a water-soluble polymer.

Abstract not provided.

This paper describes the implementation of the adaptive cross approximation(ACA) in the method of moments code EIGER. This purely algebraic method provides a mechanism to reduce memory usage and overall computation time. In addition, this work has been targeted for massively parallel platforms to extend the viable frequency range for electromagnetic compatibility and interference problems.

Recent work in deploying infrasound (low–frequency sound) sensors on aerostats and free–flying balloons has shown them to be viable alternatives to ground stations. However, no study to date has compared the performance of surface and free–floating infrasound microbarometers with respect to acoustic events at regional (100s of kilometers) range. The prospect of enhanced detection of aerial explosions at similar ranges, such as those from bolides, has not been investigated either. We examined infrasound signals from three 1–ton trinitrotoluene (TNT) equivalent chemical explosions using microbarometers on two separate balloons at 280– to 400–km ranges and ground stations at 6.3– to 350–km ranges. Signal celerities were consistent with acoustic waves traveling in the stratospheric duct. However, significant differences were noted between the observed arrival patterns and those predicted by an acoustic propagation model. Very low–background noise levels on the balloons were consistent with previous studies that suggest wind interference is minimal on freely drifting sensors. In conclusion, simulated propagation patterns and observed noise levels also confirm that balloon–borne microbarometers should be very effective at detecting explosions in the middle and upper atmosphere as well as those on the surface.

Kolsky tension bar experiments were improved for dynamic tensile stress-strain measurements with higher fidelity and minimal uncertainties. The difficulties associated with specimen gripping, relatively short gage section, and geometric discontinuity at the bar ends all compromise the accuracy of the traditional strain measurement method in a Kolsky tension bar experiment. In this study, an improved three-channel splitting-beam laser extensometer technique was developed to directly and independently track the displacement of the incident and transmission bar interfaces. By adopting a dual-channel configuration on the incident bar side, the resolution and measurement range of this laser extensometer were coordinated between the two channels to provide highly precise measurement at both small and large strains under high strain-rate loading condition. On the transmission bar side an amplified channel, similar to that used on the incident bar side, was adopted to measure the transmission bar displacement with high resolution. With this novel design, a maximum resolution of approximately 500 nm can be obtained for the bar displacement measurement, which corresponds to a strain of 0.0079% for a specimen with 6.35 mm gage length. To further improve the accuracy, a pair of lock nuts were used to tighten the tensile specimen to the bars in an effort not only to prevent the specimen from potential pre-torsional deformation and damage during installation, but also to provide better thread engagement between the specimen and the bar ends. As a demonstration of this technique, dynamic tensile stress-strain response of a 304L stainless steel was characterized with high resolution in both elastic and plastic deformations.

Three-dimensional thin-film solid-state batteries (3D TSSB) were proposed by Long et al. in 2004 as a structure-based approach to simultaneously increase energy and power densities. Here, we report experimental realization of fully conformal 3D TSSBs, demonstrating the simultaneous power-and-energy benefits of 3D structuring. All active battery components - electrodes, solid electrolyte, and current collectors - were deposited by atomic layer deposition (ALD) onto standard CMOS processable silicon wafers microfabricated to form arrays of deep pores with aspect ratios up to approximately 10. The cells utilize an electrochemically prelithiated LiV2O5 cathode, a very thin (40-100 nm) Li2PO2N solid electrolyte, and a SnNx anode. The fabrication process occurs entirely at or below 250 °C, promising compatibility with a variety of substrates as well as integrated circuits. The multilayer battery structure enabled all-ALD solid-state cells to deliver 37 μAh/cm2·μm (normalized to cathode thickness) with only 0.02% per-cycle capacity loss. Conformal fabrication of full cells over 3D substrates increased the areal discharge capacity by an order of magnitude while simulteneously improving power performance, a trend consistent with a finite element model. This work shows that the exceptional conformality of ALD, combined with conventional semiconductor fabrication methods, provides an avenue for the successful realization of long-sought 3D TSSBs which provide power performance scaling in regimes inaccessible to planar form factor cells.

Classical molecular dynamics simulation was used to study the adsorption of Na+, Ca2+, Ba2+, and Cl- ions on gibbsite edge (1 0 0), basal (0 0 1), and nanoparticle (NP) surfaces. The gibbsite NP consists of both basal and edge surfaces. Simulation results indicate that Na+ and Cl- ions adsorb on both (1 0 0) and (0 0 1) surfaces as inner-sphere species (i.e., no water molecules between an ion and the surface). Outer-sphere Cl- ions (i.e., one water molecule between an ion and the surface) were also found on these surfaces. On the (1 0 0) edge, Ca2+ ions adsorb as inner-sphere and outer-sphere complexes, whereas on the (0 0 1) surface, outer-sphere Ca2+ ions are the dominant species. Ba2+ ions were found as inner-sphere and outer-sphere complexes on both surfaces. Calculated ion surface coverages indicate that, for all ions, surface coverages are always higher on the basal surface compared to those on the edge surface. More importantly, surface coverages for cations on the gibbsite NP are always higher than those calculated for the (1 0 0) and (0 0 1) surfaces. This enhanced ion adsorption behavior for the NP is due to the significant number of inner-sphere cations found at NP corners. Outer-sphere cations do not contribute to the enhanced surface coverage. In addition, there is no ion adsorption enhancement observed for the Cl- ion. Our work provides a molecular-scale understanding of the relative significance of ion adsorption onto gibbsite basal versus edge surfaces and demonstrates the corner effect on ion adsorption on NPs.

Classical molecular dynamics simulation was used to study the adsorption of Na+, Ca2+, Ba2+, and Cl- ions on gibbsite edge (1 0 0), basal (0 0 1), and nanoparticle (NP) surfaces. The gibbsite NP consists of both basal and edge surfaces. Simulation results indicate that Na+ and Cl- ions adsorb on both (1 0 0) and (0 0 1) surfaces as inner-sphere species (i.e., no water molecules between an ion and the surface). Outer-sphere Cl- ions (i.e., one water molecule between an ion and the surface) were also found on these surfaces. On the (1 0 0) edge, Ca2+ ions adsorb as inner-sphere and outer-sphere complexes, whereas on the (0 0 1) surface, outer-sphere Ca2+ ions are the dominant species. Ba2+ ions were found as inner-sphere and outer-sphere complexes on both surfaces. Calculated ion surface coverages indicate that, for all ions, surface coverages are always higher on the basal surface compared to those on the edge surface. More importantly, surface coverages for cations on the gibbsite NP are always higher than those calculated for the (1 0 0) and (0 0 1) surfaces. This enhanced ion adsorption behavior for the NP is due to the significant number of inner-sphere cations found at NP corners. Outer-sphere cations do not contribute to the enhanced surface coverage. In addition, there is no ion adsorption enhancement observed for the Cl- ion. Our work provides a molecular-scale understanding of the relative significance of ion adsorption onto gibbsite basal versus edge surfaces and demonstrates the corner effect on ion adsorption on NPs.

The readout of semiconductor spin qubits based on spin blockade is fast but suffers from a small charge signal. Previous work suggested large benefits from additional charge mapping processes; however, uncertainties remain about the underlying mechanisms and achievable fidelity. In this work, we study the single-shot fidelity and limiting mechanisms for two variations of an enhanced latching readout. We achieve average single-shot readout fidelities greater than 99.3% and 99.86% for the conventional and enhanced readout, respectively, the latter being the highest to date for spin blockade. The signal amplitude is enhanced to a full one-electron signal while preserving the readout speed. Furthermore, layout constraints are relaxed because the charge sensor signal is no longer dependent on being aligned with the conventional (2,0)–(1,1) charge dipole. Silicon donor-quantum-dot qubits are used for this study, for which the dipole insensitivity substantially relaxes donor placement requirements. One of the readout variations also benefits from a parametric lifetime enhancement by replacing the spin-relaxation process with a charge-metastable one. This provides opportunities to further increase the fidelity. The relaxation mechanisms in the different regimes are investigated. This work demonstrates a readout that is fast, has a one-electron signal, and results in higher fidelity. As a result, it further predicts that going beyond 99.9% fidelity in a few microseconds of measurement time is within reach.

This document outlines the virtual strain gauge formulation used in DICe, the Digital Image Correlation Engine (Sandia's open source DIC code).

Accurate p-type doping of the active region in III-V infrared detectors is essential for optimizing the detector design and overall performance. While most III-V detector absorbers are n-type (e.g., nBn), the minority carrier devices with p-type absorbers would be expected to have relatively higher quantum efficiencies due to the higher mobility of their constituent minority carrier electrons. However, correctly determining the hole carrier concentration in narrow bandgap InAsSb may be challenging due to the potential for electron accumulation at the surface of the material and at its interface with the layer grown directly below it. Electron accumulation layers form high conductance electron channels that can dominate both resistivity and Hall-effect transport measurements. Therefore, to correctly determine the bulk hole concentration and mobility, temperature- and magnetic-field-dependent transport measurements in conjunction with Multi-Carrier Fit analysis were utilized on a series of p-doped InAs0.91Sb0.09 samples on GaSb substrates. Finally, the resulting hole concentrations and mobilities at 77 K (300 K) were 1.6 x 1018 cm^-3 (2.3 x 1018 cm-3) and 125 cm2 V^-1 s^-1 (60 cm2 V-1 s-1), respectively, compared with the intended Be-doping of ~2 x 10¹⁸ cm^-3.

Granular salt is likely to be used as backfill material and a seal system component within geologic salt formations serving as a repository for long-term isolation of nuclear waste. Pressure from closure of the surrounding salt formation will promote consolidation of granular salt, eventually resulting in properties comparable to native salt. Understanding dependence of consolidation processes on stress state, moisture availability, temperature, and time is important for demonstrating sealing functions and long-term repository performance. This study characterizes laboratory-consolidated granular salt by means of microstructural observations. Granular salt material from mining operations was obtained from the bedded Salado Formation hosting the Waste Isolation Pilot Plant and the Avery Island salt dome. Laboratory test conditions included hydrostatic consolidation of jacketed granular salt with varying conditions of confining isochoric stress to 38 MPa, temperature to 250 °C, moisture additions of 1% by weight, time duration, and vented and non-vented states. Resultant porosities ranged between 1% and 22%. Optical and scanning electron microscopic techniques were used to ascertain consolidation mechanisms. From these investigations, samples with 1% added moisture or unvented during consolidation, exhibit clear pressure solution processes with tightly cohered grain boundaries and occluded fluid pores. Samples with only natural moisture content consolidated by a combination of brittle, cataclastic, and crystal plastic deformation. Recrystallization at 250 °C irrespective of moisture conditions was also observed. The range and variability of conditions applied in this study, combined with the techniques used to display microstructural features, are unique, and provide insight into an important area of governing deformation mechanism(s) occurring within salt repository applications.

We perform Landau-Zener-Stückelberg-Majorana (LZSM) spectroscopy on a system with strong spin-orbit interaction (SOI), realized as a single hole confined in a gated double quantum dot. Analogous to electron systems, at a magnetic field B=0 and high modulation frequencies, we observe photon-assisted tunneling between dots, which smoothly evolves into the typical LZSM funnel-shaped interference pattern as the frequency is decreased. In contrast to electrons, the SOI enables an additional, efficient spin-flip interdot tunneling channel, introducing a distinct interference pattern at finite B. Magnetotransport spectra at low-frequency LZSM driving show the two channels to be equally coherent. High-frequency LZSM driving reveals complex photon-assisted tunneling pathways, both spin conserving and spin flip, which form closed loops at critical magnetic fields. In one such loop, an arbitrary hole spin state is inverted, opening the way toward its all-electrical manipulation.

A direct observation of the stratified electrothermal instability on the surface of thick metal is reported. Aluminum rods coated with 70μm Parylene-N were driven to 1 MA in 100ns, with the metal thicker than the skin depth. The dielectric coating suppressed plasma formation, enabling persistent observation of discrete azimuthally correlated stratified thermal perturbations perpendicular to the current whose wave numbers, k, grew exponentially with rate γ(k)=0.06ns-1-(0.4ns-1μm2rad-2)k2 in ∼1g/cm3, ∼7000K aluminum.

All-dielectric metasurfaces, two-dimensional arrays of subwavelength low loss dielectric inclusions, can be used not only to control the amplitude and phase of optical beams, but also to generate new wavelengths through enhanced nonlinear optical processes that are free from some of the constraints dictated by the use of bulk materials. Recently, high quality factor (Q) resonances in these metasurfaces have been revealed and utilized for applications such as sensing and lasing. The origin of these resonances stems from the interference of two nanoresonator modes with vastly different Q. Here we show that nonlinear optical processes can be further enhanced by utilizing these high-Q resonances in broken symmetry all-dielectric metasurfaces. We study second harmonic generation from broken symmetry metasurfaces made from III-V semiconductors and observe nontrivial spectral shaping of second-harmonic and multifold efficiency enhancement induced by high field localization and enhancement inside the nanoresonators.

Resonant semiconductor metasurfaces are an emerging versatile platform for nonlinear photonics. In this work, we investigate second-harmonic generation from metasurfaces consisting of two-dimensional square arrays of gallium arsenide nanocylinders as a function of the polarization of the fundamental wave. To this end, we perform nonlinear second harmonic microscopy, where the pump wavelength is tuned to the resonances of the metasurfaces. Furthermore, imaging the generated nonlinear signal in Fourier space allows us to analyze the spatial properties of the generated second harmonic. Our experiments reveal that the second harmonic is predominantly emitted into the first diffraction orders of the periodic arrangements, and that its intensity varies with the polarization angle of the fundamental wave. While this can be expected from the structure of the GaAs nonlinear tensor, the characteristics of this variation itself are found to depend on the pump wavelength. Interestingly, we show that the metasurface can reverse the polarization dependence of the second harmonic with respect to an unstructured GaAs wafer. These general observations are confirmed by numerical simulations using a simplified model for the metasurface. Our results provide valuable input for the development of metasurface-based classical and quantum light sources based on parametric processes.

Forsterite (Mg2SiO4) single crystals were shock compressed to pressures between 200 and 950 GPa using independent plate-impact steady shocks and laser-driven decaying shock compression experiments. Additionally, we performed density functional theory-based molecular dynamics to aid interpretation of the experimental data and to investigate possible phase transformations and phase separations along the Hugoniot. We show that the experimentally obtained Hugoniot cannot distinguish between a pure liquid Mg2SiO4 and an assemblage of solid MgO plus liquid magnesium silicate. The measured reflectivity is nonzero and increases with pressure, which implies that the liquid is a poor electrical conductor at low pressures and that the conductivity increases with pressure.

The objective of this paper is to present a local bounds preserving stabilized finite element scheme for hyperbolic systems on unstructured meshes based on continuous Galerkin (CG) discretization in space. A CG semi-discrete scheme with low order artificial dissipation that satisfies the local extremum diminishing (LED) condition for systems is used to discretize a system of conservation equations in space. The low order artificial diffusion is based on approximate Riemann solvers for hyperbolic conservation laws. In this case we consider both Rusanov and Roe artificial diffusion operators. In the Rusanov case, two designs are considered, a nodal based diffusion operator and a local projection stabilization operator. The result is a discretization that is LED and has first order convergence behavior. To achieve high resolution, limited antidiffusion is added back to the semi-discrete form where the limiter is constructed from a linearity preserving local projection stabilization operator. The procedure follows the algebraic flux correction procedure usually used in flux corrected transport algorithms. To further deal with phase errors (or terracing) common in FCT type methods, high order background dissipation is added to the antidiffusive correction. The resulting stabilized semi-discrete scheme can be discretized in time using a wide variety of time integrators. Numerical examples involving nonlinear scalar Burgers equation, and several shock hydrodynamics simulations for the Euler system are considered to demonstrate the performance of the method. For time discretization, Crank–Nicolson scheme and backward Euler scheme are utilized.

Methane (CH4) and carbon dioxide (CO2), the two major components generated from kerogen maturation, are stored dominantly in nanometer-sized pores in shale matrix as (1) a compressed gas, (2) an adsorbed surface species and/or (3) a species dissolved in pore water (H2O). In addition, supercritical CO2 has been proposed as a fracturing fluid for simultaneous enhanced oil/gas recovery (EOR) and carbon sequestration. A mechanistic understanding of CH4-CO2-H2O interactions in shale nanopores is critical for designing effective operational processes. Using molecular simulations, we show that kerogen preferentially retains CO2 over CH4 and that the majority of CO2 either generated during kerogen maturation or injected in EOR will remain trapped in the kerogen matrix. The trapped CO2 may be released only if the reservoir pressure drops below the supercritical CO2 pressure. When water is present in the kerogen matrix, it may block CH4 release. However, the addition of CO2 may enhance CH4 release because CO2 can diffuse through water and exchange for adsorbed methane in the kerogen nanopores.

We present that distinguishing whether a signal corresponds to a single source or a limited number of highly overlapping point spread functions (PSFs) is a ubiquitous problem across all imaging scales, whether detecting receptor-ligand interactions in cells or detecting binary stars. Super-resolution imaging based upon compressed sensing exploits the relative sparseness of the point sources to successfully resolve sources which may be separated by much less than the Rayleigh criterion. However, as a solution to an underdetermined system of linear equations, compressive sensing requires the imposition of constraints which may not always be valid. One typical constraint is that the PSF is known. However, the PSF of the actual optical system may reflect aberrations not present in the theoretical ideal optical system. Even when the optics are well characterized, the actual PSF may reflect factors such as non-uniform emission of the point source (e.g. fluorophore dipole emission). As such, the actual PSF may differ from the PSF used as a constraint. Similarly, multiple different regularization constraints have been suggested including the l₁-norm, l₀-norm, and generalized Gaussian Markov random fields (GGMRFs), each of which imposes a different constraint. Other important factors include the signal-to-noise ratio of the point sources and whether the point sources vary in intensity. In this work, we explore how these factors influence super-resolution image recovery robustness, determining the sensitivity and specificity. In conclusion, we determine an approach that is more robust to the types of PSF errors present in actual optical systems.

Predefined functions are necessary components of scientific visualization. This milestone will ensure that these core functions will be implemented in VTK-m and made available to ParaView, and Visit.

Substitution of Al by Sc has been predicted and demonstrated to improve the piezoelectric response in AlN for commercial market applications in radio frequency filter technologies. Although cosputtering with multiple targets have achieved Sc incorporation in excess of 40%, industrial processes requiring stable single target sputtering are currently limited. A major concern with sputter deposition of ScAl is the control over the presence of non-c-axis oriented crystal growth, referred to as inclusions here, while simultaneously controlling film stress for suspended microelectromechanical systems (MEMS) structures. In this paper, we describe 12.5% ScAl single target reactive sputter deposition process and establishes a direct relationship between the inclusion occurrences and compressive film stress allowing for the suppression of the c-axis instability on silicon (100) and Ti/TiN/AlCu seeding layers. An initial high film stress, for suppressing inclusions, is then balanced with a lower film stress deposition to control total film stress to prevent Euler buckling of suspended MEMS devices. Contour mode resonators fabricated using these films demonstrate effective coupling coefficients up to 2.7% with figures of merit of 42. Finally, this work provides a method to establish inclusion free films in ScAlN piezoelectric films for good quality factor devices.

Many astrophysical systems encompass very large dynamical ranges in space and time, which are not accessible by direct numerical simulations. Thus, idealized subvolumes are often used to study small-scale effects including the dynamics of turbulence. These turbulent boxes require an artificial driving in order to mimic energy injection from large-scale processes. In this paper, we show and quantify how the autocorrelation time of the driving and its normalization systematically change the properties of an isothermal compressible magnetohydrodynamic flow in the sub- and supersonic regime and affect astrophysical observations such as Faraday rotation. For example, we find that δ-in-time forcing with a constant energy injection leads to a steeper slope in kinetic energy spectrum and less-efficient small-scale dynamo action. In general, we show that shorter autocorrelation times require more power in the acceleration field, which results in more power in compressive modes that weaken the anticorrelation between density and magnetic field strength. Thus, derived observables, such as the line-of-sight (LOS) magnetic field from rotation measures, are systematically biased by the driving mechanism. Finally, we argue that δ-in-time forcing is unrealistic and numerically unresolved, and conclude that special care needs to be taken in interpreting observational results based on the use of idealized simulations.

Slides for presentation on designing and building a Dome Mandrel using Creo CAD/CAM system.

A heterogeneous run on the full Trinity supercomputer at LANL was performed using SPARTA during March 9-12, 2018. Over 19,000 nodes (9200+ Haswell and 9900+ KNL) and 1.2 million MPI processes were used. The run was successful, with SPARTA running for several hours with good performance (better than the same simulation running on full Sequoia). However, several challenges were encountered, and some unresolved issues remain.

Neuromorphic devices are becoming increasingly appealing as efficient emulators of neural networks used to model real world problems. However, no hardware to date has demonstrated the necessary high accuracy and energy efficiency gain over CMOS in both (1) training via backpropagation and (2) in read via vector matrix multiplication. Such shortcomings are due to device non-idealities, particularly asymmetric conductance tuning in response to uniform voltage pulse inputs. Here, by formulating a general circuit model for capacitive ion-exchange neuromorphic devices, we show that asymmetric nonlinearity in organic electrochemical neuromorphic devices (ENODes) can be suppressed by an appropriately chosen write scheme. Simulations based upon our model suggest that a nonlinear write-selector could reduce the switching voltage and energy, enabling analog tuning via a continuous set of resistance states (100 states) with extremely low switching energy (∼170 fJ • μm-2). This work clarifies the pathway to neural algorithm accelerators capable of parallelism during both read and write operations.

Material strength and moduli can be determined from dynamic high-pressure ramp-release experiments using an indirect method of Lagrangian wave profile analysis of surface velocities. This method, termed self-consistent Lagrangian analysis (SCLA), has been difficult to calibrate and corroborate with other experimental methods. Using nonequilibrium molecular dynamics, we validate the SCLA technique by demonstrating that it accurately predicts the same bulk modulus, shear modulus, and strength as those calculated from the full stress tensor data, especially where strain rate induced relaxation effects and wave attenuation are small. We show here that introducing a hold in the loading profile at peak pressure gives improved accuracy in the shear moduli and relaxation-adjusted strength by reducing the effect of wave attenuation. When rate-dependent effects coupled with wave attenuation are large, we find that Lagrangian analysis overpredicts the maximum unload wavespeed, leading to increased error in the measured dynamic shear modulus. These simulations provide insight into the definition of dynamic strength, as well as a plausible explanation for experimental disagreement in reported dynamic strength values.

This three-year effort started in FY17 with the primary objective of detailing the environmental compliance costs and lessons learned from U.S. based MHK projects that have gone through the permitting and compliance process. The project goal is to find ways to improve the efficiency and effectiveness of the permitting and compliance process that reduce deployment uncertainties and associated risks/costs; ultimately encouraging investment in MHK projects. The project team is composed of Sandia National Laboratories, H. T. Harvey & Associates, Integral Consulting, and Kearns & West. Step one of the project process, collect data to determine permitting and compliance costs, was a focus during 2017, but is an ongoing process to ensure the project team is working with the most recent and accurate data as possible. Currently, the project team is focusing on step two of the project process, identify cost reduction pathways. Step three, develop cost reduction strategies, will follow during Fall 2018 and Winter 2019. Each step is envisioned as an iterative approach working with industry and regulators to best meet the project goal.

A recent analysis of historical radionuclide resuspension datasets confirmed the general applicability of the Anspaugh and modified Anspaugh models of resuspension factors following both controlled and disastrous releases. While observations appear to have larger variance earlier in time, previous studies equally weighted the data for statistical fit calculations; this could induce a positive skewing of resuspension coefficients in the early time-period. A refitting is performed using a relative instrumental weighting of the observations. Measurements within a 3-d window are grouped into singular sample sets to construct standard deviations. The resulting best-fit equations produce tamer exponentials, which give decreased integrated resuspension factor values relative to those reported by Anspaugh. As expected, the fits attenuate greater error among the data at earlier time. The reevaluation provides a sharper contrast between the empirical models and reaffirms their deficiencies in the short-lived timeframe wherein the dynamics of particulate dispersion dominate the resuspension process.

One-dimensional hybrid fs/ps CARS imaging provides single-laser-shot measurements of temperature, oxygen, and hydrogen in a plasma-assisted hydrogen diffusion flame. The coaxial dielectric-barrier-discharge burner collapses the Re ∼50 hydrogen diffusion flame to within ∼5 mm of the burner surface at an applied AC potential of 8.75 kV at 18 kHz, coinciding nicely with the full spatial extent of the 1D CARS measurements. Translating the burner through the measurement volume allowed for measurements at numerous radial locations in increments of 1 mm with a resolution of 140 µm × 30 µm × 600 µm, sufficient to resolve spatial gradients in this unsteady flame. Longer probe delays, required for improved dynamic range in regions of high temperature fluctuations, proved difficult to model as a result of a nontrivial decay in the O2 Raman coherence arising from complexities associated with the triplet ground electronic state of the O2 molecule. Oxygen linewidths were treated empirically using the observed O2 coherence decay in spectra acquired from the product gases of lean, near-adiabatic H2/air flames stabilized on a Hencken flat-flame burner. While still leading to errors up to 10% at worst, the empirically determined Raman linewidth factors eliminated any systematic error in the O2/N2 measurements with probe delay. Temperature measurements in the Hencken Burner flames proved to be insensitive to probe pulse delay, providing robust thermometry. Demonstration of this technique in both the canonical Hencken burner flames and a new DBD burner validates its effectiveness in producing multiple spatially resolved measurements in combustion environments. Measurements in the DBD burner revealed an unsteady, counterflow flattened flame structure near the fuel orifice which became unsteady as the reaction zone curves towards the surface for larger radial positions. Fluctuations in the fuel concentration were largest at the source, as the large, plasma-generated, unsteady external toroidal vortex that dominates the transport in this flame provides enhanced ventilation of the flame surface in close proximity to the fuel tube.

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We report here our recent electron transport results in spatially separated two-dimensional electron and hole gases with nominally degenerate energy subbands, realized in an InAs(10 nm)/GaSb(5 nm) coupled quantum well. We observe a narrow and intense maximum (∼500 kΩ) in the four-terminal resistivity in the charge neutrality region, separating the electron-like and hole-like regimes, with a strong activated temperature dependence above T = 7 K and perfect stability against quantizing magnetic fields. We discuss several mechanisms for that unexpectedly large resistance in this zero-gap semi-metal system including the formation of an excitonic insulator state.

Three-dimensional (3D) frameworks have been successfully constructed by interlayering La0.7Sr0.3MnO3 (LSMO)-CeO2 based epitaxial vertically aligned nanocomposite (VAN) thin films with pure CeO2 (or LSMO) layers. Such 3D interconnected CeO2 scaffolds integrate the lateral film strain by the interlayers with the vertical strain in VAN layers, and thus achieve the maximized strain tuning in LSMO. More importantly, by varying the types of the interlayers (i.e., CeO2 or LSMO) and the number of interlayers from 1 to 3 layers, such 3D framework nanostructures effectively tune the electrical transport properties of LSMO, e.g., from a 3D insulating CeO2 framework with integrated magnetic tunnel junction structures, to a 3D conducting LSMO framework, where the magnetoresistance (MR) peak values have been tuned systematically to a record high of 66% at 56 K and enhanced MR properties at high temperatures above room temperature (∼325 K). This new 3D framed design provides a novel approach in maximizing film strain, enhancing strain-driven functionalities, and manipulating the electrical transport properties effectively.

Brittle failure is often influenced by difficult to measure and variable microstructure-scale stresses. Recent advances in photoluminescence spectroscopy (PLS), including improved confocal laser measurement and rapid spectroscopic data collection have established the potential to map stresses with microscale spatial resolution (< 2 μm). Advanced PLS was successfully used to investigate both residual and externally applied stresses in polycrystalline alumina at the microstructure scale. The measured average stresses matched those estimated from beam theory to within one standard deviation, validating the technique. Modeling the residual stresses within the microstructure produced qualitative agreement in comparison with the experimentally measured results. Microstructure scale modeling is primed to take advantage of advanced PLS to enable its refinement and validation, eventually enabling microstructure modeling to become a predictive tool for brittle materials.

Rapid progress in the development of additive manufacturing technologies is opening new opportunities to fabricate structures that control mass transport in three dimensions across a broad range of length scales. We describe a structure that can be fabricated by newly available commercial 3-D printers. It contains an array of regular three-dimensional flow paths that are in intimate contact with a solid phase, and thoroughly shuffle material among the paths. We implement a chemically reacting flow model to study its behavior as an exchange chromatography column, and compare it to an array of 1-D flow paths that resemble more traditional honeycomb monoliths. A reaction front moves through the columns and then elutes. The front is sharper at all flow rates for the structure with three-dimensional flow paths, and this structure is more robust to channel width defects than the 1-D array. © 2018 American Institute of Chemical Engineers AIChE J, 64: 1874–1884, 2018.

Auto-magnetizing (AutoMag) liners [Slutz et al., Phys. Plasmas 24, 012704 (2017)] are designed to generate up to 100 T of axial magnetic field in the fuel for Magnetized Liner Inertial Fusion [Slutz et al., Phys. Plasmas 17, 056303 (2010)] without the need for external field coils. AutoMag liners (cylindrical tubes) are composed of discrete metallic helical conduction paths separated by electrically insulating material. Initially, helical current in the AutoMag liner produces internal axial magnetic field during a long (100 to 300 ns) current prepulse with an average current rise rate d I / d t = 5 k A / n s. After the cold fuel is magnetized, a rapidly rising current (200 k A / n s) generates a calculated electric field of 64 M V / m between the helices. Such field is sufficient to force dielectric breakdown of the insulating material after which liner current is reoriented from helical to predominantly axial which ceases the AutoMag axial magnetic field production mechanism and the z-pinch liner implodes. Proof of concept experiments have been executed on the Mykonos linear transformer driver to measure the axial field produced by a variety of AutoMag liners and to evaluate what physical processes drive dielectric breakdown. A range of field strengths have been generated in various cm-scale liners in agreement with magnetic transient simulations including a measured field above 90 T at I = 350 kA. By varying the helical pitch angle, insulator material, and insulator geometry, favorable liner designs have been identified for which breakdown occurs under predictable and reproducible field conditions.

The consequences of a transient in an advanced sodium-cooled fast reactor are difficult to capture with the traditional approach to probabilistic risk assessment (PRA). Numerous safety-relevant systems are passive and may have operational states that cannot be represented by binary success or failure. In addition, the specific order and timing of events may be crucial which necessitates the use of dynamic PRA tools such as ADAPT. The modifications to the SAS4A/SASSYS-1 sodium-cooled fast reactor safety analysis code for linking it to ADAPT to perform a dynamic PRA are described. A test case is used to demonstrate the linking process and to illustrate the type of insights that may be gained with this process. Newly-developed dynamic importance measures are used to assess the significance of reactor parameters/constituents on calculated consequences of initiating events.

Processing of the low workability Fe-Co-1.5V (Hiperco® equivalent) alloy is demonstrated using the Laser Engineered Net Shaping (LENS) metals additive manufacturing technique. As an innovative and highly localized solidification process, LENS is shown to overcome workability issues that arise during conventional thermomechanical processing, enabling the production of bulk, near net-shape forms of the Fe-Co alloy. Bulk LENS structures appeared to be ductile with no significant macroscopic defects. Atomic ordering was evaluated and significantly reduced in as-built LENS specimens relative to an annealed condition, tailorable through selection of processing parameters. Fine equiaxed grain structures were observed in as-built specimens following solidification, which then evolved toward a highly heterogeneous bimodal grain structure after annealing. The microstructure evolution in Fe-Co is discussed in the context of classical solidification theory and selective grain boundary pinning processes. Magnetic properties were also assessed and shown to fall within the extremes of conventionally processed Hiperco® alloys. Hiperco® is a registered trademark of Carpenter Technologies, Readings, PA.

A new paradigm is introduced for modeling reactive shock waves in heterogeneous solids at the continuum level. Inspired by the probability density function methods from turbulent reactive flows, it is hypothesized that the unreacted material microstructures lead to a distribution of heat release rates from chemical reaction. Fluctuations in heat release, rather than velocity, are coupled to the reactive Euler equations which are then solved via the Riemann problem. A numerically efficient, one-dimensional hydrocode is used to demonstrate this new approach, and simulation results of a representative impact calculation (inert flyer into explosive target) are discussed.

This work proposes a finite element (FE) analysis workflow to simulate directed energy deposition (DED) additive manufacturing at a macroscopic length scale (i.e. part length scale) and to predict thermal conditions during manufacturing, as well as distortions, strength and residual stresses at the completion of manufacturing. The proposed analysis method incorporates a multi-step FE workflow to elucidate the thermal and mechanical responses in laser engineered net shaping (LENS) manufacturing. For each time step, a thermal element activation scheme captures the material deposition process. Then, activated elements and their associated geometry are analyzed first thermally for heat flow due to radiation, convection, and conduction, and then mechanically for the resulting stresses, displacements, and material property evolution. Simulations agree with experimentally measured in situ thermal measurements for simple cylindrical build geometries, as well as general trends of local hardness distribution and plastic strain accumulation (represented by relative distribution of geometrically necessary dislocations).

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Substitution of Al by Sc has been predicted and demonstrated to improve the piezoelectric response in AlN for commercial market applications in radio frequency filter technologies. Although cosputtering with multiple targets have achieved Sc incorporation in excess of 40%, industrial processes requiring stable single target sputtering are currently limited. A major concern with sputter deposition of ScAl is the control over the presence of non-c-axis oriented crystal growth, referred to as inclusions here, while simultaneously controlling film stress for suspended microelectromechanical systems (MEMS) structures. This work describes 12.5% ScAl single target reactive sputter deposition process and establishes a direct relationship between the inclusion occurrences and compressive film stress allowing for the suppression of the c-axis instability on silicon (100) and Ti/TiN/AlCu seeding layers. An initial high film stress, for suppressing inclusions, is then balanced with a lower film stress deposition to control total film stress to prevent Euler buckling of suspended MEMS devices. Contour mode resonators fabricated using these films demonstrate effective coupling coefficients up to 2.7% with figures of merit of 42. This work provides a method to establish inclusion free films in ScAlN piezoelectric films for good quality factor devices.

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The study described in this report involves heated and unheated pressurized slot testing to determine thermo-mechanical properties of the Tptpll (Tertiary, Paintbrush, Topopah Spring Tuff Formation, crystal poor, lower lithophysal) and Tptpul (upper lithophysal) lithostratigraphic units at Yucca Mountain, Nevada. A large volume fraction of the proposed repository at Yucca Mountain may reside in the Tptpll lithostratigraphic unit. This unit is characterized by voids, or lithophysae, which range in size from centimeters to meters, making a field program an effective method of measuring bulk thermal-mechanical rock properties (thermal expansion, rock mass modulus, compressive strength, time-dependent deformation) over a range of temperature and rock conditions. The field tests outlined in this report provide data for the determination of thermo-mechanical properties of this unit. Rock-mass response data collected during this field test will reduce the uncertainty in key thermal-mechanical modeling parameters (rock-mass modulus, strength and thermal expansion) for the Tptpll lithostratigraphic unit, and provide a basis for understanding thermal-mechanical behavior of this unit. The measurements will be used to evaluate numerical models of the thermal-mechanical response of the repository. These numerical models are then used to predict pre- and post-closure repository response. ACKNOWLEDGEMENTS The authors would like to thank David Bronowski, Ronnie Taylor, Ray E. Finley, Cliff Howard, Michael Schuhen (all SNL) and Fred Homuth (LANL) for their work in the planning and implementation of the tests described in this report. This is a reprint of SAND2004-2703, which was originally printed in July 2004. At that time, it was printed for a restricted audience. It has now been approved for unlimited release.

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This paper investigates the suitability of sizing the electrical export cable based on the rating of the contributing WECs within a farm. These investigations have produced a new methodology to evaluate the probabilities associated with peak power values on an annual basis. It has been shown that the peaks in pneumatic power production will follow an exponential probability function for a linear model. A methodology to combine all the individual probability functions into an annual view has been demonstrated on pneumatic power production by a Backward Bent Duct Buoy (BBDB). These investigations have also resulted in a highly simplified and perfunctory model of installed cable cost as a function of voltage and conductor cross-section. This work solidifies the need to determine electrical export cable rating based on expected energy delivery as opposed to device rating as small decreases in energy delivery can result in cost savings.

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I work as a Year-Round Business Intern at Sandia National Laboratories. Sandia was founded during WWII under the name of Z Division as the manufacturers and assembly hands of nuclear weapons for Los Alamos National Laboratories. In the year 1948, the name Z Division was changed to Sandia National Laboratories. Sandia is a government-owned, contractoroperated facility. This means that while Sandia's work is largely government-funded Sandia is operated by a 3rd party contractor. Over the years, Sandia has been managed by different organizations, but as of May l', 2017, the current management company became the National Technology and Engineering Solutions of Sandia (NTESS) LLC.

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Sylgard® 184/Glass Microballoon (GMB) potting material is currently used in many NW systems. Analysts need a macroscale constitutive model that can predict material behavior under complex loading and damage evolution. To address this need, ongoing modeling and experimental efforts have focused on study of damage evolution in these materials. Micromechanical finite element simulations that resolve individual GMB and matrix components promote discovery and better understanding of the material behavior. With these simulations, we can study the role of the GMB volume fraction, time-dependent damage, behavior under confined vs. unconfined compression, and the effects of partial damage. These simulations are challenging and push the boundaries of capability even with the high performance computing tools available at Sandia. We summarize the major challenges and the current state of this modeling effort, as an exemplar of micromechanical modeling needs that can motivate advances in future computing efforts.

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