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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 487 records · Page 27

Advanced Visualization of Silent Error Propagation in HPC Applications

Last year, we refactored the major components of the SpotSDC visualization platform and added a visualization component for fault tolerance boundary. Also, we designed a new analysis framework to understand an application resiliency with a significantly less amount of samples compared to previous approaches. We evaluated the visualization platform and analysis framework for multiple critical HPC computation kernels and collected evidence for the effectiveness of the method developed.

97 MATHEMATICS AND COMPUTING↗

Dispersion Validation for Flow Involving a Large Structure Revisited: 45 Degree Rotation

The atmospheric dispersion of contaminants in the wake of a large urban structure is a challenging fluid mechanics problem of interest to the scientific and engineering communities. Magnetic Resonance Velocimetry (MRV) and Magnetic Resonance Concentration (MRC) are relatively new techniques that leverage diagnostic equipment used primarily by the medical field to make 3D engineering measurements of flow and contaminant dispersal. SIERRA/Fuego, a computational fluid dynamics (CFD) code at Sandia National Labs is employed to make detailed comparisons to the dataset to evaluate the quantitative and qualitative accuracy of the model. This work is the second in a series of scenarios. In the prior work, a single large building in an array of similar buildings was considered with the wind perpendicular to a building face. In this work, the geometry is rotated by 45 degrees and improved studies are performed for simulation credibility. The comparison exercise shows conditionally good comparisons between the model and experiment. Model uncertainties are assessed through parametric variations. Various methods of quantifying the accuracy between experiments and data are examined Three-dimensional analysis of accuracy is performed. The effort helped identify deficiencies in the techniques used to make these comparisons, and further methods development therefore becomes one of the main recommendations for follow-on work.

42 ENGINEERING↗

Cosmic Growth Rate as Probe of Dark Matter and Gravity. Final Report

Some 95% of the energy content of the universe lies outside the standard model of particle physics, with approximately 70% arising from physics that accelerates cosmic expansion in opposition to normal gravity and about 25% dark matter that clusters under gravity but does not interact directly with light. This project made significant advances in developing methods to extract information on the former – dark energy or modified gravity – and latter – dark matter through their effects on the expansion history of the universe and the cosmic growth of large scale structures under the influence of gravity and dark energy. These results directly benefit experimental/observational cosmic surveys of large scale structure imaging hundreds of millions of galaxies and mapping spectroscopically the 3D positions of tens of millions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE-NE LWRS Integrated Program Plan - Physical Security Pathway

Domestic nuclear power is facing increased financial pressures from a variety of areas and there is pressure on these utilities to reduce their cost of operation. Currently, about 20%-30% of all on-site personnel are related to physical security. The LWRS Program recognized that R&D related to physical security could play a role in providing nuclear utilities technical and staffing efficiency options to meet their physical security commitments, but utilities often lack the technical basis or the ability to create the technical basis to realize or implement these efficiencies; towards this end, the LWRS Program created the Physical Security Pathway in September 2019. The pathway performs R&D to develop methods, tools, and technologies to optimize and modernize a nuclear power facility’s security posture. The pathway will: (1) conduct research on risk-informed techniques for physical security that account for a dynamic adversary; (2) apply advanced modeling and simulation tools to better inform physical-security scenarios and reduce uncertainties in force-on-force modeling; (3) assess benefits from proposed enhancements and novel mitigation strategies and explore changes to best practices, guides, or regulation to enable modernization; and (4) enhance and provide the technical basis for stakeholders to employ new security methods, tools, and technologies.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Earth System Model Improvement Pipeline via Uncertainty Attribution and Active Learning

Primary focal area: 2 (Predictive Modeling via AI): We develop methods to formally quantify uncertainties in Earth System models for the land-atmosphere coupled system. Science Challenge: Earth system models still have significant biases in historical predictions of the intensity and frequency of water cycling extremes (e.g., droughts and flood events), leading to low confidence in future projections. Uncertainties arise from incomplete understanding of land and atmospheric processes, and insufficient observational constraints on model parameters. Many observations, including those from key DOE investments such as ARM and AmeriFlux, are used to evaluate model performance but have not been used to formally quantify model uncertainty because of the expense of running ESM simulations. An efficient pipeline engaging cutting-edge machine learning (ML) and uncertainty quantification (UQ) methods is needed to improve the predictive understanding of water cycle extremes in the Earth system.

54 ENVIRONMENTAL SCIENCES↗

Reconstruction of Pre- and Post-Test Surfaces at the U-20az BARNWELL Site, Nevada National Security Site

Technical report on results of photogrammetric reconstruction task at NNSS. Modern photogrammetric methods were applied to historic aerial photographs taken six days before and four days after the BARNWELL underground nuclear explosion (UNE) to recreate the pre-UNE topography and the fresh post-UNE surface. The surfaces were compared to each other to characterize surface effects of the BARNWELL UNE. Topographic changes between the pre-UNE and post-UNE surfaces were limited to minor rock fall and intentional changes related to construction activities. Methods developed in this study could potentially be used across a much wider area to discover and catalogue as yet undescribed subtle underground nuclear explosion surface effects.

58 GEOSCIENCES↗

Novel Geometric Operations for Linear Programming

This report summarizes the work performed under the project "Linear Programming in Strongly Polynomial Time." Linear programming (LP) is a classic combinatorial optimization problem heavily used directly and as an enabling subroutine in integer programming (IP). Specifically IP is the same as LP except that some solution variables must take integer values (e.g. to represent yes/no decisions). Together LP and IP have many applications in resource allocation including general logistics, and infrastructure design and vulnerability analysis. The project was motivated by the PI's recent success developing methods to efficiently sample Voronoi vertices (essentially finding nearest neighbors in high-dimensional point sets) in arbitrary dimension. His method seems applicable to exploring the high-dimensional convex feasible space of an LP problem. Although the project did not provably find a strongly-polynomial algorithm, it explored multiple algorithm classes. The new medial simplex algorithms may still lead to solvers with improved provable complexity. We describe medial simplex algorithms and some relevant structural/complexity results. We also designed a novel parallel LP algorithm based on our geometric insights and implemented it in the Spoke-LP code. A major part of the computational step is many independent vector dot products. Our parallel algorithm distributes the problem constraints across processors. Current commercial and high-quality free LP solvers require all problem details to fit onto a single processor or multicore. Our new algorithm might enable the solution of problems too large for any current LP solvers. We describe our new algorithm, give preliminary proof-of-concept experiments, and describe a new generator for arbitrarily large LP instances.

97 MATHEMATICS AND COMPUTING↗

Science and Technology Review June 2021

When the COVID-19 pandemic hit, Lawrence Livermore National Laboratory scientists came together, leveraging many different disciplines and technologies to address this global challenge. Livermore focused on three areas of research: creating alternatives for medical equipment in short supply, such as ventilators and nasal swabs; developing methods to help detect the SARS-CoV-2 virus responsible for COVID-19; and designing medical countermeasures such as antibodies and antivirals to combat the disease.

36 MATERIALS SCIENCE↗

Physiological Characterization of Language Comprehension

In this project, our goal was to develop methods that would allow us to make accurate predictions about individual differences in human cognition. Understanding such differences is important for maximizing human and human-system performance. There is a large body of research on individual differences in the academic literature. Unfortunately, it is often difficult to connect this literature to applied problems, where we must predict how specific people will perform or process information. In an effort to bridge this gap, we set out to answer the question: can we train a model to make predictions about which people understand which languages? We chose language processing as our domain of interest because of the well- characterized differences in neural processing that occur when people are presented with linguistic stimuli that they do or do not understand. Although our original plan to conduct several electroencephalography (EEG) studies was disrupted by the COVID-19 pandemic, we were able to collect data from one EEG study and a series of behavioral experiments in which data were collected online. The results of this project indicate that machine learning tools can make reasonably accurate predictions about an individual?s proficiency in different languages, using EEG data or behavioral data alone.

42 ENGINEERING↗

Thermal Infrared Detectors: expanding performance limits using ultrafast electron microscopy

This project aimed to identify the performance-limiting mechanisms in mid- to far infrared (IR) sensors by probing photogenerated free carrier dynamics in model detector materials using scanning ultrafast electron microscopy (SUEM). SUEM is a recently developed method based on using ultrafast electron pulses in combination with optical excitations in a pump- probe configuration to examine charge dynamics with high spatial and temporal resolution and without the need for microfabrication. Five material systems were examined using SUEM in this project: polycrystalline lead zirconium titanate (a pyroelectric), polycrystalline vanadium dioxide (a bolometric material), GaAs (near IR), InAs (mid IR), and Si/SiO 2 system as a prototypical system for interface charge dynamics. The report provides detailed results for the Si/SiO 2 and the lead zirconium titanate systems.

36 MATERIALS SCIENCE↗

Measuring Neptunium Concentration using Optical Spectrometry for the Pu-238 Supply Program

Targets containing 237 Np are irradiated at the High Flux Isotope Reactor at Oak Ridge National Laboratory to produce 238 Pu, as plutonium dioxide (PuO 2 ), a heat source material for use in future NASA space missions. Kilogram quantities of Np are processed yearly and developing methods to efficiently characterize and monitor the Np processing streams with optical spectroscopy and real-time monitoring software is a critical aspect of this effort. Here, we evaluate how ultraviolet/visible/near-infrared (UV-Vis-NIR) absorbance and Raman spectroscopic techniques are applicable to characterizing concentrated Np solutions and provide proof-of-principle and proof-of-concept results for each technique. Both techniques were tested in lab-scale studies and should improve the timeliness of production efforts. However, spectrophotometry is the more mature option and has been successfully demonstrated in a hot cell environment. An overview of the initial findings, a brief demonstration, and areas for future work will be highlighted in this report.

07 ISOTOPE AND RADIATION SOURCES↗

An Integrated Feasibility Study of Reservoir Thermal Energy Storage (RTES) in Portland, OR, USA

In regions with long cold overcast winters and sunny summers, Deep Direct-Use (DDU) can be coupled with Reservoir Thermal Energy Storage (RTES) technology to take advantage of pre-existing subsurface permeability to save summer heat for later use during cold seasons. Many aquifers worldwide are underlain by permeable regions (reservoirs) containing brackish or saline groundwater that has limited beneficial use due to poor water quality. We investigate the utility of these relatively deep, slow flowing reservoirs for RTES by conducting an integrated feasibility study in the Portland Basin, Oregon, USA, developing methods and obtaining results that can be widely applied to RTES systems elsewhere. As a case study, we have conducted an economic and social cost-benefit analysis for the Oregon Health and Science University (OHSU), a teaching hospital that is recognized as critical infrastructure in the Portland Metropolitan Area. Our investigation covers key factors that influence feasibility including 1) the geologic framework, 2) heat and fluid flow modeling, 3) capital and maintenance costs, 4) the regulatory framework, and 5) operational risks. By pairing a model of building seasonal heat demand with an integrated model of RTES resource supply, we determine that the most important factors that influence RTES efficacy in the study area are operational schedule, well spacing, the amount of summer heat stored (in our model, a function of solar array size), and longevity of the system. Generally, heat recovery efficiency increases as the reservoir and surrounding rocks warm, making RTES more economical with time. Selecting a base-case scenario, we estimate a levelized cost of heat (LCOH) to compare with other sources of heating available to OHSU and find that it is comparable to unsubsidized solar and nuclear, but more expensive than natural gas. Additional benefits of RTES include energy resiliency in the event that conventional energy supplies are disrupted (e.g., natural disaster) and a reduction in fossil fuel consumption resulting in a smaller carbon footprint. Key risks include reservoir heterogeneity and a possible reduction in permeability through time due to scaling (mineral precipitation). Lastly, a map of thermal energy storage capacity for the Portland Basin yields a total of 43,400 GWh, suggesting tremendous potential for RTES in the Portland Metropolitan Area.

14 SOLAR ENERGY↗

Report on Depth-Dependent Q from Frequency-Dependent Lg Q

As a phase that travels through the crustal waveguide, Lg samples the velocity and attenuation structure of the crust. We have developed methods (Pasyanos et al., 2009a; Pasyanos et al., 2009b) to estimate Qp and Qs of the crust and upper mantle from the amplitudes of regional phases, and have applied it to a number of regions around the world, and over a broad frequency band (0.5 - 10 Hz). In prior attenuation modeling, Lg phase amplitudes are able to effectively distinguish the high Q (low attenuation) of old stable cratonic crust from the low Q (high attenuation) of more recently active tectonic regions. For a variety of purposes (e.g. waveform modeling, seismic hazard, etc.), it is useful to have more information on the depth-dependence of the Q structure in the crust. One obvious candidate for doing this is using the frequency-dependence information of Lg Q, in the manner of surface waves. Unfortunately, however, Lg samples the whole of the crust without much differentiation with respect to frequency that is characteristic of fundamental mode surface waves. Lg is generally thought to be the sum of supercritically reflected S-waves trapped in the crustal waveguide (e.g. Xie and Lay, 1994). The phase can also be modeled as a superposition of surface waves. At lower frequencies, it is primarily composed of fundamental and low-order surface waves, while at higher frequencies, it is comprised purely of many high-order surface waves. The low-order surface waves that comprise Lg in low frequency bands (< 1 Hz) are preferentially sensitive to shallow earth structure, such as sedimentary basins and upper crust, while high-order surface waves have a more homogenized sensitivity to the whole crust. Furthermore, at the lower frequencies, we might expect to see some differentiation in the sensitivity between early Lg (herein referred to as Lg1) and late Lg (referred to as Lg2) where the latter is comprised of lower-order surface waves and, hence, shallower structure. Therefore, we might expect to see the signature of shallow features, primarily the lower Q of sediments as compared to crystalline crust, at lower frequencies and in later arriving Lg amplitudes.

58 GEOSCIENCES↗

Advanced Visualization of Silent Error Propagation in HPC Applications

Last year, we refactored the major components of the SpotSDC visualization platform and added a visualization component for fault tolerance boundary. Also, we designed a new analysis framework to understand an application resiliency with a significantly less amount of samples compared to previous approaches. We evaluated the visualization platform and analysis framework for multiple critical HPC computation kernels and collected evidence for the effectiveness of the method developed. We published the findings of our research in the IEEE Transactions on Visualization and Computer Graphics (TVCG), the top journal in visualization. Moreover, we submitted a new paper, "Understanding a Program's Resiliency Through Error Propagation," to the PPOPP 2021 conference.

97 MATHEMATICS AND COMPUTING↗

Enhanced Light Outcoupling from OLEDs Fabricated on Novel Low-Cost Patterned Plastic Substrates of Varying Periodicity

OLEDs continue to make strides in display applications, but their commercial utilization in solid-state lighting (SSL) is lagging. An ongoing challenge, in particular for manufacturing, is the need for enhanced efficiency and hence the necessity to increase in an inexpensive approach the extraction of the light generated inside the OLED into the forward (viewing) hemisphere. In conventional OLEDs fabricated on a transparent flat anode coated on glass, the external quantum efficiency (EQE) is only ~20%. About 50% of the light is lost to internal waveguiding in the high refractive index (RI) organic + ITO anode layers and to surface plasmon polaritons (SPPs) at the organic/metal cathode interface. Another ~30% of the light is externally waveguided in the substrate to its edges. While extraction of the externally waveguided light is commonly addressed by adding a microlens array (MLA) or a scattering layer at the substrate’s air-side, light outcoupling increases by only ~1.6-1.7x (vs up to 2.5x in improving from ~20% to ~50%). The use of a hemispherical lens or an index matching fluid (IMF) at the substrate/photodetector (PD) interface increases the outcoupling by at least 2x; these approaches however, are not viable industrially, and even a MLA is sometimes undesirable due to its non-planar, scattering structure. In multi-stack tandem OLEDs, where the metal cathode is far from the emitting zone(s), the impact of photons loss to SPPs decreases. Our project addressed the ~50% loss to the internally waveguided light and SPPs. We evaluated OLEDs fabricated on patterned or planarized plastic substrates manufactured in a cost-effective approach compatible with a roll-to-roll (R2R) process. The OLEDs were either (i) patterned to various degrees depending on the pitch a and height or depth h of the pattern features or (ii) planar, with a pattern buried under a flat high RI planarization layer. We demonstrated that the outcoupling from green patterned OLEDs reaches ~50% by mitigating plasmon–related loss and internal waveguiding, even without the addition of a MLA, a hemispherical lens, or IMF. Simulations conducted in parallel with the experimental effort demonstrated how diffraction by conformally corrugated OLEDs increases the outcoupling to >60%. Structures with varying pitch values were also simulated indicating that combining domains of varying pitch could increase outcoupling to 55-60%. Experimentally, we additionally assessed the role a and h in determining not only the OLED efficiencies, but also their structural properties, i.e., the uniformity and conformality throughout the OLED stack. As planar OLEDs are preferred over corrugated devices, we studied different patterns in plastic substrates that were planarized by a high RI formulation. Planar green OLEDs on such structures showed enhanced efficiencies with EQEs larger than 60% with the addition of an IMF (to extract the substrate mode) at the substrate/Si PD interface. White OLEDs showed EQEs of 45.5%. Plastic substrates are currently less attractive than glass substrates due to drawbacks such as permeability to water vapor and oxygen, and in some cases thermal instability. Plastic substrates however, are flexible and easy to handle unlike thin flexible glass, and once transparent thin barrier films are available, they will become more attractive; they are already of interest in medical applications. Importantly, as it is easy to generate various patterns in different plastic materials, they provide excellent means for assessing and optimizing enhancing extracting structures. Such structures can also be transferred to glass substrates with some process modifications. The technical effectiveness and economic feasibility of the project lie in the patterning of the extracting plastic substrates in an approach that is scalable to R2R manufacturing. R2R processes are of drastically lower-cost than batch or single-unit fabrication. The patterned plastic can be a part of an integrated substrate either plastic or glass, which includes also a MLA or a planar layer with embedded scattering particles, as well as a conductive metal mesh/electrode design. SSL is environmentally-friendly and as OLED SSL becomes more efficient it will reduce electricity consumption, and hence lighting cost, as well as produce less expensive attractive lighting fixtures. Our university-industry collaboration is hence of major benefit to the public as it demonstrates the feasibility of manufacturing optimized extracting substrates for highly efficient OLEDs for SSL in a future R2R process, which would drastically reduce the manufacturing cost and increase production in the USA. Moreover, newly developed methods by our team allow low-cost roll manufactured substrates to be transferred to flexible or rigid glass substrates, which solves the plastic substrate barrier issues, and when combined with device encapsulation will increase the OLEDs’ environmental stability.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

High-Energy Solid-State Lithium Batteries with Organic Cathode Materials (Final Report)

Organic materials made from abundant elements via low-energy processes are emerging as sustainable and low-cost alternatives to transition metal oxides as the electrode materials for high- energy batteries in the wake of supply chain and environmental issues associated with critical materials during the transition to clean energy. Organic insertion materials (OIMs) offer material- level energy comparable to transition metal oxides, but they have durability difficulties owing to dissolving in common liquid electrolytes. Combining ceramic-based solid electrolytes with organic electrode materials is one intriguing solution. The goal of this project is to design and synthesize high-energy OIMs, to understand the chemical dynamics and mechanical properties at the OIM-sulfide interface during electrochemical cycling, and to develop methods for constructing the optimum cathode microstructure, which will lead to improved electrochemical performance. The project team has accomplished the following over the last four years: (a) demonstrating that the mechanical softness of organic electrode materials is uniquely beneficial in suppressing crack formation at the electrode-electrolyte interface during cell operation; (b) understanding the interaction between cathode microstructure and the mechanical properties of individual components; and (c) establishing predictive control of cathode microstructure by tuning the mechanical properties of solid electrolytes and OIMs; (d) determining the chemical combability of sulfide electrolyte with high-energy OIMs and finally (f) laying out a road map toward a specific energy of 500 Wh kg -1 for solid-state lithium batteries. 14 publications resulted from this project.

25 ENERGY STORAGE↗

Physical, resource supply, and biological controls on nutrient processing along the river continuum

Nutrient impairment has led to damages to US surface and groundwater systems in excess of 100 billion dollars per year. Therefore, there is a strong need to develop methods to predict the transport, uptake, and export of nutrients along fluvial networks. We present results that are based on a data-driven mechanistic understanding of three factors that largely control nutrient uptake and export: 1) interactions between transport-related processes (mass transfer to metabolically active zones), 2) resource supply dynamics (nutrient concentration, stoichiometric constraints, etc.), and 3) biological controls (microbial community structure and function). Our results were generated from column experiments conducted along the Jemez River-Rio Grande continuum, which spans four orders of magnitude in mean annual discharge, more than 2000 m in altitude, and more than 500 km of stream longitude. Two resource supply injections were performed on each of the columns, i.e., a nitrate only addition, followed by a stoichiometrically ‘balanced’ 106Carbon:16Nitrogen:1Phosphorus addition. We quantified NO3-N uptake kinetics while constraining three variables: stream order, sediment type and type of injection (N vs stoichiometrically ‘balanced’ C:N:P). Following the laboratory nutrient uptake experiments, the columns were destructively sampled and the contents were homogenized to collect subsamples for DNA sequencing. Amplicon analysis was carried out as described by the Earth Microbiome Protocol for 16s and ITS sequencing.

54 ENVIRONMENTAL SCIENCES↗