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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 1,027 records · Page 57

Revealing Fundamental Physics from the Daya Bay Neutrino Experiment Using Deep Neural Networks

Experiments in particle physics produce enormous quantities of data that must be analyzed and interpreted by teams of physicists. This analysis is often exploratory, where scientists are unable to enumerate the possible types of signal prior to performing the experiment. Thus, tools for summarizing, clustering, visualizing and classifying high-dimensional data are essential. Here in this work, we show that meaningful physical content can be revealed by transforming the raw data into a learned high-level representation using deep neural networks, with measurements taken at the Daya Bay Neutrino Experiment as a case study. We further show how convolutional deep neural networks can provide an effective classification filter with greater than 97% accuracy across different classes of physics events, significantly better than other machine learning approaches.

60 APPLIED LIFE SCIENCES↗

Methods and Experiences for Developing Abstractions for Data-intensive, Scientific Applications

Developing software for scientific applications that require the integration of diverse types of computing, instruments, and data present challenges that are distinct from commercial software. These applications require scale, and the need to integrate various programming and computational models with evolving and heterogeneous infrastructure. Pervasive and effective abstractions for distributed infrastructures are thus critical; however, the process of developing abstractions for scientific applications and infrastructures is not well understood. While theory-based approaches for system development are suited for well-defined, closed environments, they have severe limitations for designing abstractions for scientific systems and applications. The design science research (DSR) method provides the basis for designing practical systems that can handle real-world complexities at all levels. In contrast to theory-centric approaches, DSR emphasizes both practical relevance and knowledge creation by building and rigorously evaluating all artifacts. In this work, we show how DSR provides a well-defined framework for developing abstractions and middleware systems for distributed systems. Specifically, we address the critical problem of distributed resource management on heterogeneous infrastructure over a dynamic range of scales, a challenge that currently limits many scientific applications. We use the pilot-abstraction, a widely used resource management abstraction for high-performance, high throughput, big data, and streaming applications, as a case study for evaluating the DSR activities. For this purpose, we analyze the research process and artifacts produced during the design and evaluation of the pilot-abstraction. We find DSR provides a concise framework for iteratively designing and evaluating systems. Finally, we capture our experiences and formulate different lessons learned.

97 MATHEMATICS AND COMPUTING↗

Realization of GaInP/Si dual-junction solar cells with 29.8% 1-sun efficiency

Combining a Si solar cell with a high-bandgap top cell reduces the thermalization losses in the short wavelength and enables theoretical 1-sun efficiencies far over 30%. We have investigated the fabrication and optimization of Si-based tandem solar cells with 1.8-eV rear-heterojunction GaInP top cells. The III-V and Si heterojunction subcells were fabricated separately and joined by mechanical stacking using electrically insulating optically transparent interlayers. Our GaInP/Si dual-junction solar cells have achieved a certified cumulative 1-sun efficiency of 29.8% ± 0.6% (AM1.5g) in four-terminal operation conditions, which exceeds the record 1-sun efficiencies achieved with both III-V and Si single-junction solar cells. Furthermore, the effect of luminescent coupling between the subcells has been investigated, and optical losses in the solar cell structure have been addressed.

14 SOLAR ENERGY↗

Generalized and Mechanistic PV Module Performance Prediction From Computer Vision and Machine Learning on Electroluminescence Images

Electroluminescence (EL) imaging of photovoltiac (PV) modules offers high-speed, high-resolution information about device performance, affording opportunities for greater insight and efficiency in module characterization across manufacturing, research and development, and power plant operations and management. Predicting module electrical properties from EL image features is a critical step toward these applications. In this article, we demonstrate quantification of both generalized and performance mechanism-specific EL image features, using pixel intensity-based and machine learning classification algorithms. From EL image features, we build predictive models for PV module power and series resistance, using time-series current-voltage (I-V) and EL data obtained stepwise on five brands of modules spanning three Si cell types through two accelerated exposures: damp heat (DH) (85°C/85% RH) and thermal cycling (TC) (IEC 61215). Overall, 195 pairs of EL images and I-V characteristics were analyzed, yielding 11700 individual PV cell images. A convolutional neural network was built to classify cells by the severity of busbar corrosion with high accuracy (95%). Generalized power predictive models estimated the maximum power of PV modules from EL images with high confidence and an adjusted-R 2 of 0.88, across all module brands and cell types in extended DH and TC exposures. Mechanistic degradation prediction was demonstrated by quantification of busbar corrosion in EL images of three module brands in DH, and subsequent modeling of series resistance using these mechanism-specific EL image features. For modules exhibiting busbar corrosion, we demonstrated series resistance predictive models with adjusted-R 2 of up to 0.73.

14 SOLAR ENERGY↗

Towards the Ultimate Multi-Junction Solar Cell using Transfer Printing

Transfer printing is a uniquely enabling technology for the heterogeneous integration of III-V materials grown on dissimilar substrates. In this paper, we present experimental results for a mechanically stacked tandem cell using GaAs and GaSb-based materials capable of harvesting the entire solar spectrum with 44.5% efficiency. We also present the latest results toward developing an ultra-high performance heterogeneous cell, integrating materials grown on GaAs, InP and GaSb platforms.

14 SOLAR ENERGY↗

Estimating economic damage from climate change in the United States

Estimates of climate change damage are central to the design of climate policies. Here, we develop a flexible architecture for computing damages that integrates climate science, econometric analyses, and process models. We use this approach to construct spatially explicit, probabilistic, and empirically derived estimates of economic damage in the United States from climate change. The combined value of market and nonmarket damage across analyzed sectors—agriculture, crime, coastal storms, energy, human mortality, and labor—increases quadratically in global mean temperature, costing roughly 1.2% of gross domestic product per +1°C on average. Importantly, risk is distributed unequally across locations, generating a large transfer of value northward and westward that increases economic inequality. By the late 21st century, the poorest third of counties are projected to experience damages between 2 and 20% of county income (90% chance) under business-as-usual emissions (Representative Concentration Pathway 8.5).

Hsiang, Solomon (ORCID:0000000220740829)↗

Compiler-Assisted Detection of Transient Memory Errors

The probability of bit flips in hardware memory systems is projected to increase significantly as memory systems continue to scale in size and complexity. Effective hardware-based error detection and correction requires that the complete data path, involving all parts of the memory system, be protected with sufficient redundancy. First, this may be costly to employ on commodity computing platforms and second, even on high-end systems, protection against multi-bit errors may be lacking. Therefore, augmenting hardware error detection schemes with software techniques is of consider- able interest. In this paper, we consider software-level mechanisms to comprehensively detect transient memory faults. We develop novel compile-time algorithms to instrument application programs with checksum computation codes so as to detect memory errors. Unlike prior approaches that employ checksums on computational and architectural state, our scheme verifies every data access and works by tracking variables as they are produced and consumed. Experimental evaluation demonstrates that the proposed comprehensive error detection solution is viable as a completely software-only scheme. We also demonstrate that with limited hardware support, overheads of error detection can be further reduced.

def-use analysis↗

A Programming Framework for Neuromorphic Systems with Emerging Technologies

Neuromorphic computing is a promising post-Moore's law era technology. A wide variety of neuromorphic computer (NC) architectures have emerged in recent years, ranging from traditional fully digital CMOS to nanoscale implementations with novel, beyond CMOS components. There are already major questions associated with how we are going to program and use NCs simply because of how radically different their architecture is as compared with the von Neumann architecture. When coupled with the implementations using emerging device technologies, which add additional issues associated with programming devices, it is clear that we must define a new way to program and develop for NC devices. In this work, we discuss a programming framework for NC devices implemented with emerging technologies. We discuss how we have applied this framework to program a NC system implemented with metal oxide memristors. We utilize the framework to develop two applications for the memristive NC device: a simple multiplexer and a simple control task (the cart-pole problem). Finally, we discuss how this framework can be extended to NC systems implemented with a variety of novel device components and materials.

Schuman, Catherine↗

HetArch: Heterogeneous Microarchitectures for Superconducting Quantum Systems

Noisy Intermediate-Scale Quantum Computing (NISQ) has dominated headlines in recent years, with the longer-term vision of Fault-Tolerant Quantum Computation (FTQC) offering significant potential but at currently intractable resource costs and quantum error correction (QEC) overheads. For problems of interest, FTQC will require millions of physical qubits with long coherence times, high-fidelity gates, and compact sizes to surpass classical systems. Just as heterogeneous specialization has offered scaling benefits in classical computing, it is likewise gaining interest in FTQC. However, systematic use of heterogeneity in either hardware or software elements of FTQC systems remains a serious challenge due to the vast design space and the variable physical constraints. This paper meets the challenge of making heterogeneous FTQC design practical by introducing HetArch, a toolbox for designing heterogeneous quantum systems, and using it to explore heterogeneous design scenarios. Using a hierarchical approach, we successively break quantum algorithms into smaller operations (akin to classical application kernels), thus greatly simplifying the design space and resulting tradeoffs. Specializing to superconducting systems, we then design optimized heterogeneous hardware composed of varied superconducting devices, abstracting physical constraints into design rules that enable devices to be assembled into standard cells optimized for specific operations, which, in turn, form heterogeneous modules optimized for quantum subroutines. Finally, we provide a heterogeneous design space exploration framework which reduces the simulation burden by a factor of 10^4 or more and allows us to characterize optimal design points. We use these techniques to design superconducting quantum modules for entanglement distillation, error correction, and code teleportation, reducing error rates by 2.6×, 10.7×, and 3.4× compared to homogeneous systems.

Quantum Computing, Quantum Physics, Computer Archi↗

mesoflow [SWR-22-56]

Mesoflow is a continuum scale simulation tool developed specifically for modeling transport and chemistry at the mesoscale. Our solver utilizes Cartesian block-structured adaptive mesh refinement to resolve complex surface morphologies (of catalysts/biomass particles among others) directly obtained from X-ray tomography data. An immersed boundary based formulation enables rapid representation of complex geometries prevalent in most mesoporous interfaces. The solver is developed on top of open-source performance portable library, AMReX, providing parallel execution capabilities on current and upcoming high-performance-computing (HPC) architectures. Our flexible software framework enables integration of complex chemical mechanisms at heterogenous interfaces and time-split algorithms for circumventing highly disparate reaction and flow time-scales. Our current studies indicate a ten-fold performance gain by using graphics-processing-units (GPU) compared to a single processor for representative problem sizes (2 million cell mesh).

Sitaraman, Hariswaran↗

Resiliency in numerical algorithm design for extreme scale simulations

Here this work is based on the seminar titled ‘Resiliency in Numerical Algorithm Design for Extreme Scale Simulations’ held March 1–6, 2020, at Schloss Dagstuhl, that was attended by all the authors. Advanced supercomputing is characterized by very high computation speeds at the cost of involving an enormous amount of resources and costs. A typical large-scale computation running for 48 h on a system consuming 20 MW, as predicted for exascale systems, would consume a million kWh, corresponding to about 100k Euro in energy cost for executing 10 23 floating-point operations. It is clearly unacceptable to lose the whole computation if any of the several million parallel processes fails during the execution. Moreover, if a single operation suffers from a bit-flip error, should the whole computation be declared invalid? What about the notion of reproducibility itself: should this core paradigm of science be revised and refined for results that are obtained by large-scale simulation? Naive versions of conventional resilience techniques will not scale to the exascale regime: with a main memory footprint of tens of Petabytes, synchronously writing checkpoint data all the way to background storage at frequent intervals will create intolerable overheads in runtime and energy consumption. Forecasts show that the mean time between failures could be lower than the time to recover from such a checkpoint, so that large calculations at scale might not make any progress if robust alternatives are not investigated. More advanced resilience techniques must be devised. The key may lie in exploiting both advanced system features as well as specific application knowledge. Research will face two essential questions: (1) what are the reliability requirements for a particular computation and (2) how do we best design the algorithms and software to meet these requirements? While the analysis of use cases can help understand the particular reliability requirements, the construction of remedies is currently wide open. One avenue would be to refine and improve on system- or application-level checkpointing and rollback strategies in the case an error is detected. Developers might use fault notification interfaces and flexible runtime systems to respond to node failures in an application-dependent fashion. Novel numerical algorithms or more stochastic computational approaches may be required to meet accuracy requirements in the face of undetectable soft errors. These ideas constituted an essential topic of the seminar. The goal of this Dagstuhl Seminar was to bring together a diverse group of scientists with expertise in exascale computing to discuss novel ways to make applications resilient against detected and undetected faults. In particular, participants explored the role that algorithms and applications play in the holistic approach needed to tackle this challenge. This article gathers a broad range of perspectives on the role of algorithms, applications and systems in achieving resilience for extreme scale simulations. The ultimate goal is to spark novel ideas and encourage the development of concrete solutions for achieving such resilience holistically.

79 ASTRONOMY AND ASTROPHYSICS↗

Structural Insights into Separase Architecture and Substrate Recognition through Computational Modelling of Caspase-Like and Death Domains

Separases are large proteins that mediate sister chromatid disjunction in all eukaryotes. They belong to clan CD of cysteine peptidases and contain a well-conserved C-terminal catalytic protease domain similar to caspases and gingipains. However, unlike other well-characterized groups of clan CD peptidases, there are no high-resolution structures of separases and the details of their regulation and substrate recognition are poorly understood. Here we undertook an in-depth bioinformatical analysis of separases from different species with respect to their similarity in amino acid sequence and protein fold in comparison to caspases, MALT-1 proteins (mucosa-associated lymphoidtissue lymphoma translocation protein 1) and gingipain-R. A comparative model of the single C-terminal caspase-like domain in separase from C. elegans suggests similar binding modes of substrate peptides between these protein subfamilies, and enables differences in substrate specificity of separase proteins to be rationalised. We also modelled a newly identified putative death domain, located N-terminal to the caspase-like domain. The surface features of this domain identify potential sites of protein-protein interactions. Notably, we identified a novel conserved region with the consensus sequence WWxxRxxLD predicted to be exposed on the surface of the death domain, which we termed the WR motif. We envisage that findings from our study will guide structural and functional studies of this important protein family.

59 BASIC BIOLOGICAL SCIENCES↗

A mechanical reduced order model for elastomeric 3D printed architectures

Direct ink writing of silicone elastomers enables printing with precise control of porosity and mechanical properties of ordered cellular solids, suitable for shock absorption and stress mitigation applications. With the ability to manipulate structure and feedstock stiffness, the design space becomes challenging to parse to obtain a solution producing a desired mechanical response. We derive an analytical design approach for a specific architecture. Results from finite element simulations and quasi-static mechanical tests of two different parallel strand architectures were analyzed to understand the structure-property relationships under uniaxial compression. Combining effective stiffness-density scaling with least squares optimization of the stress responses yielded general response curves parameterized by resin modulus and strand spacing. An analytical expression of these curves serves as a reduced order model, which, when optimized, provides a rapid design capability for filament-based 3D printed structures. Finally, as a demonstration, the optimal design of a face-centered tetragonal architecture is computed that satisfies prescribed minimum and maximum load constraints.

36 MATERIALS SCIENCE↗

Samuel P. Massie Chair of Excellence Program

Abstract In 1994 the Department of Energy established the DOE Chair of Excellence Professorship in Environmental Disciplines Program. In 2004, the Massie Chair of Excellence Professor at Howard University transitioned from Dr. Edward Martin to Dr. James H. Johnson, Jr. At the time of his appointment Dr. Johnson served as professor of civil engineering and Dean of the College of Engineering, Architecture and Computer Sciences. Program activities under Dr. Johnson were in the following areas: • Increase the institution’s capacity to conduct scientific research and technical investigations at the cutting-edge. • Promote interactions, collaborations and partnerships between the private sector, Federal agencies, majority research institutes and other HBCUs. • Assist other HBCUs in reaching parity in engineering and related fields. • Mentor young investigators and be a role model for students.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Universal Design Curves for Elastomeric Direct Ink-Writing Architectures

Direct ink writing of silicone elastomers enables printing with precise control of porosity and mechan- ical properties of ordered cellular solids, suitable for shock absorption and stress mitigation applications. With the ability to manipulate structure and feedstock stiffness, the design space becomes challenging to parse to obtain a solution producing a desired mechanical response. Here we derive an analytical design approach for a specific architecture. Results from finite element simulations and quasi-static mechanical tests of two different parallel strand architectures were analyzed to understand the structure-property relationships under compressive strain. Combining effective stiffness-density scaling with least squares optimization of the stress responses yielded general response curves parameterized by resin modulus and strand spacing. An analytical expression of these curves serves as a reduced order model, which, when optimized, provides a rapid design capability for filament-based 3D printed structures. As a demonstration, the optimal design of a face-centered tetragonal architecture is computed that satisfies prescribed minimum and maximum load constraints.

36 MATERIALS SCIENCE↗

High Flux Isotope Reactor Low-Enriched Uranium Low Density Silicide Fuel Design Parameters

High Flux Isotope Reactor (HFIR) highly enriched uranium (HEU) to low-enriched uranium (LEU) conversion activities are ongoing as part of the Department of Energy (DOE) National Nuclear Security Administration (NNSA)’s nuclear nonproliferation mission. Design activities studying the conversion of HFIR from HEU to LEU fuel explored different fuel design features and shapes with a low density uranium-silicide dispersion (U 3 Si 2 -Al) fuel, which has a uranium density of 4.8 gU/cm 3 . The goal of these studies is to generate several HFIR LEU fuel designs of varying fuel fabrication complexity that meet the current HEU performance metrics and safety requirements. The documented designs will serve as references for fuel fabrication and qualification activities. Recent advancements in modeling and simulation tools enable quick prototyping of fuel designs. Shift, a Monte Carlo neutron transport and depletion tool optimized for high-performance computing (HPC) architectures, is used for efficient fuel cycle and performance metrics calculations. The HFIR Steady State Heat Transfer Code (HSSHTC) is used to vet the thermal safety margin. Also, a new automation tool that connects all fuel design analysis steps, named Python HFIR Analysis and Measurement Engine (PHAME), has been developed to expedite the design study in an efficient and reproducible manner. Leveraging these tools, several candidate fuel designs were selected for varying fabrication complexity. This report provides design feature details for four selected HFIR LEU low density U 3 Si 2 -Al fuel designs and their corresponding performance and safety metrics. Nominal, best-estimate design parameters and irradiation conditions, including fission rate densities, power densities, heat fluxes, and cumulative fission densities are provided for candidate fuel designs relevant to framing irradiation experiments to support fuel qualification efforts. Simulations show that the low density U 3 Si 2 -Al, with design features to enhance safety, can meet HEU core performance metrics and safety requirements if the reactor power is increased from 85 MW (HEU) to 95 MW (LEU) and if the active fuel length is increased from 50.80 cm (HEU) to 55.88 cm (LEU).

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗