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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 163 records · Page 9

Predictive Modeling of Electrodeposition in a Single Pore Flow-Through Electrode: From Electronucleation to Coating Thickness Uniformity

The emergence of advanced manufacturing methods capable of producing porous three-dimensional structures has expanded the design space for next-generation functional components. The ability to fabricate ordered 3D foams for use in electrocatalysis reactors has increased the need for controlled deposition of catalytic metals onto porous support materials, such as carbon. However, there is a lack of clear design guidelines for electrodeposition onto 3D substrates, due to the geometric complexity and multi-scale nature of the problem. Furthermore, electro-nucleation phenomena are often overlooked in macro-scale models of current distribution during deposition. Here, a graphite flow-through electrode (FTE) is used as a model system for copper deposition within a single pore. Potential distributions and electro-nucleation phenomena are coupled in a continuum level model by incorporating nucleation size and density as a function of overpotential, determined experimentally using in situ atomic force microscopy (AFM). The model predictions are validated by measuring the coating uniformity in the pore using micro-computed X-ray tomography (μCT). A scaling analysis comprising dimensionless parameters such as the Wagner number is presented. The simplified scaling relationship framework can guide the electrodeposition process and electrode design to optimize plating of porous substrates under fluid flow conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Oil-Pressure Based Apparatus for In-Situ High-Energy Synchrotron X-Ray Diffraction Studies During Biaxial Deformation

Background: Understanding biaxial loading response at the microstructural level is crucial in helping better design sheet manufacturing processes and calibrate/validate material deformation models. Objective: The objective of this work was to develop a low-cost testing apparatus to probe, with sufficient spatial resolution, the micro-mechanical response of a sheet material in-situ under biaxial loading conditions. Methods: The testing apparatus fabricated as a part of this study operates in a similar fashion to a standard bulge test and uses oil pressure to generate biaxial loading conditions. This biaxial testing apparatus was operated within a synchrotron beamline to characterize the mechanical response of a flash-processed steel sheet using in-situ high-energy X-ray diffraction (XRD) measurements. Further, the GSAS-II package was utilized to develop a workflow for the analysis of the large volume of diffraction data acquired. The workflow was then used to extract the peak position, width, and integrated intensity of the XRD peaks corresponding to the major body-centered cubic phase. Results: The equi-biaxial nature of the loading in the measured area was independently corroborated using experimental (XRD) and simulation (finite element analysis) methods. Furthermore, we discuss the evolution of elastic strain in the major body-centered cubic phase as a function of applied oil pressure and location on the steel sheet. Conclusions: A key advantage of the biaxial apparatus fabricated in this synchrotron study is demonstrated using the results obtained for the flash-processed steel sheet – i.e., mapping the lattice plane-dependent response to biaxial loading for a relatively large sample area in a spatially resolved manner.

36 MATERIALS SCIENCE↗

Distributed Maneuver Planning With Connected and Automated Vehicles for Boosting Traffic Efficiency

Connected and automated vehicles (CAVs) have the potential to improve traffic throughput and achieve a more efficient utilization of the available roadway infrastructure. They also have the potential to reduce energy consumption through traffic motion harmonization, even when operating in mixed traffic with other human-driven vehicles. The key to realizing these potentials are coordinated control schemes that can be implemented in a distributed manner with the CAVs. In this paper, we propose a distributed predictive control framework that features a two-dimensional maneuver planner incorporating explicit coordination constraints between connected vehicles operating in mixed traffic at various penetration levels. Here, the framework includes a distributed implementation of a reference speed assigner that estimates local traffic speed from on-board measurements and communicated information. We present an extensive evaluation of the proposed framework in traffic micro-simulations at various CAV penetrations from traffic flow, energy use, and lane utilization points of view. Results are compared to a baseline scenario with no CAVs, as well as, a benchmark one-dimensional planner.

33 ADVANCED PROPULSION SYSTEMS↗

Programming Amphiphilic Peptoid Oligomers for Hierarchical Assembly and Inorganic Crystallization

Natural organisms make a wide variety of exquisitely complex, nano-, micro-, and macroscale structured materials in an energy-efficient and highly reproducible manner. During these processes, the information-carrying biomolecules (e.g., proteins, peptides, and carbohydrates) enable (1) hierarchical organization to assemble scaffold materials and execute high-level functions and (2) exquisite control over inorganic materials synthesis, generating biominerals whose properties are optimized for their functions. Inspired by nature, significant efforts have been devoted to developing functional materials that can rival those natural molecules by mimicking in vivo functions using engineered proteins, peptides, DNAs, sequence-defined synthetic molecules (e.g., peptoids), and other biomimetic polymers. Among them, peptoids, a new type of synthetic mimetics of peptides and proteins, have received particular attention because they combine the merits of both synthetic polymers (e.g., high chemical stability and efficient synthesis) and biomolecules (e.g., sequence programmability and biocompatibility). The lack of both chirality and hydrogen bonds in their backbone results in a highly designable peptoid-based system with reduced structural complexity and side chain-chemistry-dominated properties. Here in this Account, we present our recent efforts in this field by programming amphiphilic peptoid sequences for (1) the controlled self-assembly into different hierarchically structured nanomaterials with favorable properties and (2) manipulating inorganic (nano)crystal nucleation, growth, and assembly into superstructures. First, we designed a series of amphiphilic peptoids with controlled side chain chemistries that self-assembled into 1D highly stiff and dynamic nanotubes, 2D membrane-mimetic nanosheets, hexagonally patterned nanoribbons, and 3D nanoflowers. These crystalline nanostructures exhibited sequence-dependent properties and showed promise for different applications. The corresponding peptoid self-assembly pathways and mechanisms were also investigated by leveraging in situ atomic force microscopy studies and molecular dynamics simulations, which showed precise sequence dependency. Second, inspired by peptide- and protein-controlled formation of hierarchical inorganic nanostructures in nature, we developed peptoid-based biomimetic approaches for controlled synthesis of inorganic materials (e.g., noble metals and calcite), in which we took advantage of the substantial side chain chemistry of peptoids and investigated the relationship between the peptoid sequences and the morphology and growth kinetics of inorganic materials. For example, to overcome the challenges (e.g., complexity of protein- and peptide-folding, poor thermal and chemical stabilities) facing the area of protein- and peptide-controlled synthesis of inorganic materials, we recently reported the design of sequence-defined peptoids for controlled synthesis of highly branched plasmonic gold particles. Moreover, we developed a rule of thumb for designing peptoids that predictively enabled the morphological evolution from spherical to coral-shaped gold nanoparticles (NPs). With this Account, we hope to stimulate the research interest of chemists and materials scientists and promote the predictive synthesis of functional and robust materials through the design of sequence-defined synthetic molecules.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Latency and Bandwidth Microbenchmarks of US Department of Energy Systems in the June 2023 Top 500 List

As a rule, Top 500 class supercomputers are extensively benchmarked as part of their acceptance testing process. However, barring publicly posted LINPACK / HPCG results, most benchmark results are often inaccessible outside the hosting institution. Moreover, these higher level benchmarks do not provide easy answers to common questions such as “What is the realizable memory bandwidth?” or “What is the launch latency on the accelerator?” To partially address these issues, we executed selected single-node micro-benchmarks — focused on latencies and memory bandwidth — on every US Department of Energy system above rank 150 of the June 2023 Top 500 list, excepting NERSC’s Cori and ORNL’s Frontier TDS (now decommissioned or repurposed). We hope to provide an easy “first stop” reference for users of current Top 500 systems and inspire users and administrators of other Top 500 systems to similarly compile and make available benchmark results for their systems.

Siefert, Christopher M.↗

A hybrid calibration approach to Hertz-type contact parameters for discrete element models

This study aims at providing a hybrid calibration framework to estimate Hertz-type contact parameters (particle-scale shear modulus and Poisson ratio) for both two-dimensional and three-dimensional discrete element modelling (DEM). On the basis of statistically isotropic granular packings, a set of analytical formulae between macroscopic material parameters (Young modulus and Poisson ratio) and particle-scale Hertz-type contact parameters for granular systems are derived under small-strain isotropic stress conditions. However, the derived analytical solutions are only estimated values for general models. By viewing each DEM modelling as an implicit mathematical function taking the particle-level parameters as independent variables and employing the derived analytical solutions as the initial input parameters, an automatic iterative scheme is proposed to obtain the calibrated parameters with higher accuracies. Considering highly nonlinear features and discontinuities of the macro-micro relationship in Hertz-based discrete element models, the adaptive moment estimation algorithm is adopted in this study because of its capacity of dealing with noise gradients of cost functions. Here, the proposed method is validated with several numerical cases including randomly distributed monodisperse and polydisperse packings. Noticeable improvements in terms of calibration efficiency and accuracy have been made.

Constitutive law↗

Model of Operation-and-Maintenance Costs for Photovoltaic Systems

This article presents a method for calculating costs associated with operation and maintenance (O&M) of photovoltaic (PV) systems. It compiles details regarding the cost and frequency of multiple O&M services to estimate annual O&M costs ($\$$/year) for each year of an analysis period, the net present value ($\$$) of life cycle costs accumulated over the analysis period, and the reserve account amount ($\$$). Here we show that this method is an improvement over the previous averaged or levelized per-unit ($\$$/kW/year) valuations for estimating PV O&M costs, because it allows a detailed selection of services to perform based on system size, market served (e.g., residential, commercial, or utility), type and configuration of system components (e.g., micro-, string or central inverter) and site and environmental conditions (e.g., snow, pollen, bird populations). This model also distinguishes costs that vary from year to year and increase at different rates over time because of heuristic failure distributions (e.g. Weibull or Lognormal distribution) based on actuarial data for many of the services. This cost model was created by the PV O&M Working Group of researchers and industry, sponsored by DOE Solar Energy Technologies Office, and has been published in an on-line version hosted by SunSpec Alliance at apsuite.sunspec.org. A spreadsheet version is included with this paper as supplementary material.

14 SOLAR ENERGY↗

The controlling role of atmosphere in dawsonite versus gibbsite precipitation from tetrahedral aluminate species

In highly alkaline solution, aluminum speciates as the tetrahedrally coordinated aluminate monomer, Al(OH)4- and/or dimer Al2O(OH)62-, yet precipitates as octahedrally coordinated gibbsite (Al(OH)3). This tetrahedral to octahedral transformation governs Al precipitation, which is crucial to worldwide Al production, and to the processing of caustic high-level radioactive wastes. Despite its significance, the transformation pathway remains unknown. Here we explore the roles of atmospheric water and carbon dioxide in mediating the transformation of the tetrahedrally coordinated potassium aluminate dimer salt (K2Al2O(OH)6) to gibbsite versus potassium dawsonite (KAl(CO3)(OH)2). A combination of in-situ attenuated total reflection infrared spectroscopy, ex-situ micro X-ray diffraction, and multivariate curve resolution-alternating least squares chemometrics analysis reveals that humidity plays a key role in the transformation by limiting the amount of alkalinity neutralization by dissolved CO2. Lower humidity favors higher alkalinity and incorporation of carbonate species in the final Al product to form KAl(CO3)(OH)2. Higher humidity enables more acid generation that destabilizes dawsonite and favors gibbsite as the solubility limiting phase. Because the transformation was restricted to occur in thin water films, the results suggest that transition from tetra- to octahedrally coordinated Al does not have to occur in bulk solution, as has often been hypothesized, but may instead appear on the source mineral surface.

Dembowski, Mateusz↗

Single domain spectroscopic signatures of a magnetic kagome metal

Magnetic kagome metals host complex electronic states and real-space magnetic textures, but their small and temperature-dependent magnetic domains make experimental access difficult. Here we show that micro-focused circular-dichroic photoemission spectroscopy enables spectroscopic access to individual magnetic domains in the kagome metal DyMn 6 Sn 6 at low temperature. By tuning to element-specific electronic states, we image domain contrast associated with Dy 4f levels and detect corresponding signatures from Mn core states. The energy dependence of the dichroic response is consistent with modeling and indicates ferrimagnetic alignment between Dy and Mn local moments. Measurements of Mn 3d-derived valence bands, supported by first-principles calculations, reveal features related to orbital magnetization. These results establish element- and orbital-resolved spectroscopy of single magnetic domains and enable studies of magnetic textures and electronic structure in complex magnetic quantum materials.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Modeling low cycle fatigue (LCF) of additively manufactured Hastelloy X using An accelerated crystal plasticity fatigue damage model

This paper presents a microstructure-based model for low cycle fatigue (LCF) behavior and life of Nickel-based alloy Hastelloy X manufactured using laser-powder bed fusion (L-PBF) additive manufacturing (AM). AM Hastelloy X, a solution-strengthened alloy, is tested at elevated temperature under fully reversed LCF conditions at different strain levels. A generalized plane strain finite element model is generated from electron backscatter diffraction (EBSD) characterization. The constitutive behavior of the material under fatigue is modeled using crystal plasticity and calibrated with both monotonic tensile and cyclic stress–strain data. The fatigue micro-crack initiation and propagation in the microstructure is modeled using a modified Chaboche fatigue damage model. An embedded boundary condition with a homogenous medium is used to apply the cyclic deformation and prevent numerically introduced over-constraints during fatigue simulation. A ‘cycle-jump’ method is used to accelerate the fatigue simulation and reduce the computational cost. The simulation results are compared to LCF experiments, showing satisfactory matches in cyclic stress behavior and number of cycles to macro-crack initiation for all applied strain ranges. In addition, the model illustrates the potential for quantifying microscale fatigue life impacting factors such as microstructure and surface roughness, which is needed to accurately quantify the reliability of AM components in service.

36 MATERIALS SCIENCE↗

Revealing in-plane movement of platinum in polymer electrolyte fuel cells after heavy-duty vehicle lifetime

Fuel cell heavy-duty vehicles (HDVs) require increased durability of oxygen-reduction-reaction electrocatalysts, making knowledge of realistic degradation mechanisms critical. Here identical-location micro-X-ray fluorescence spectroscopy was performed on membrane electrode assemblies. The results exposed heavy in-plane movement of electrocatalyst after HDV lifetime, suggesting that electrochemical Ostwald ripening may not be a local effect. Development of local loading hotspots and preferential movement of electrocatalyst away from cathode catalyst layer cracks was observed. The heterogeneous degradation exhibited by a modified cathode gas diffusion layer membrane electrode assembly after HDV lifetime was successfully quantified by the identical-location approach. Further synchrotron micro-X-ray diffraction and micro-X-ray fluorescence experiments were performed to obtain the currently unknown correlation between electrocatalyst nanoparticle size increase and loading change. A direct correlation was discovered which developed only after HDV lifetime. Finally, the work provides a route to engineer immediate system-level mitigation strategies and to develop structured cathode catalyst layers with durable electrocatalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Complete genome sequence of Sphingobium yanoikuyae strain CC4533

We have isolated a new strain of Sphingobium yanoikuyae , which belongs to the class Alphaproteobacteria, order Sphingomonadales, and family Sphingomonadaceae. This carotenoid-producing strain is capable of degrading xenobiotics and is tolerant to toxic levels of six heavy metals. We have designated the newly isolated strain of S. yanoikuyae as S. yanoikuyae strain CC4533 (hereafter called strain CC4533) because it was isolated from a contaminated Tris-Acetate-Phosphate (TAP) medium culture plate of a green micro-alga Chlamydomonas reinhardtii wild type strain CC4533. We sequenced the whole genome of strain CC4533 using the PacBio Sequel II Continuous Long Read technology and have submitted it to NCBI along with the SRA and PacBio methylation motif data. Additionally, we have submitted the PacBio methylome to REBASE, Ref#35996. We present the whole genome sequence of S. yanoikuyae strain CC4533 that offers insights into its coding and non-coding genes and its nearest taxonomic neighbors.

59 BASIC BIOLOGICAL SCIENCES↗

Long-term stability-degradation analysis of DUNE SiPMs in Liquid Nitrogen

We developed a cryogenic photon readout system to monitor arrays of DUNE SiPMs operating at various over-voltages in liquid nitrogen (LN2) for over three months. Photoelectron signals were read out simultaneously via weak capacitive coupling to the micro-FEMB, a 32-channel charge sensitive readout board designed for 77 K to 300 K operation in liquid argon time projection chambers (LAr-TPCs). A waveform snippet acquisition scheme was implemented to capture waveform signals whenever they exceeded a predetermined trigger level; consequently, empty waveforms were discarded. Selected SiPM parameters were monitored to detect any deviations beyond statistical fluctuations. While some parameters exhibited ~1σ variations over the 3-month test period, there was no evidence of drift being enhanced when operating at 4 V or 5 V compared to a 3 V over-voltage. However, a discernible PDE drop was observed across all channels, which warrants further investigation. In addition, we demonstrated that our system can simultaneously read out single photons from a selected group of SiPMs at room temperature.

Tsang, Thomas [Brookhaven]↗

Chemo-mechanical-microstructural coupling in the tarsus exoskeleton of the scorpion Scorpio palmatus

The multiscale structure of biomaterials enables their exceptional mechanical robustness, yet the impact of each constituent at their relevant length scale remains elusive. Here, we used SAXD analysis to expose the intact chitin-fiber architecture within the exoskeleton on a scorpion's claw, revealing varying orientations, including Bouligand and unidirectional regions different from other arthropod species. We uncovered the contribution of individual components’ constituent behavior to its mechanical properties from the micro- to the nanoscale. At the microscale, in-situ micromechanical experiments were used to determine site-specific stiffness, strength, and failure of the biocomposite due to fiber orientation, while metal-crosslinking of proteins is characterized via fluorescence maps. At the constituent level, combined with FEA simulations, we uncovered the behavior of fiber-matrix deformation with fiber diameter <53.7 nm and protein modulus in the range 1.4–11 MPa. The unveiled microstructure-mechanics relationship sheds light on the evolved structural functionalities and constituents' interactions within the scorpion cuticle.

59 BASIC BIOLOGICAL SCIENCES↗

Defining a compact dry cooler design to reduce LCOE contribution in a CSP facility

Concentrating solar power (CSP), when coupled with a supercritical carbon dioxide (sCO 2 ) power cycle and sensible heat storage, presents a renewable and clean alternative for utility-scale power generation. However, in order to be competitive in the current and future markets, CSP facilities must limit their levelized cost of electricity (LCOE) by minimizing capital costs and reducing operating costs over the lifetime of the plant. Targeting this goal, this study investigates the LCOE impact of the power cycle pre-cooler. This study considers a compact dry cooler with micro-channel technology on the CO 2 side and formed fin geometry on the air side, using directly-coupled centrifugal fans and a transition duct to improve air distribution across the fins as well as protect the fins from contaminants which may cause blockage, soiling, fouling, and damage. In an effort to better understand the dry cooler impact on LCOE, a sensitivity study was conducted using various combinations of end-to-end approach temperatures, air-side pressure drop values, CO 2 -side pressure drop values, fan types, cooler turndown control schemes, cooler module sizes, and design-point ambient temperatures. Furthemore, off-design cycle performance data was calculated for each dry cooler design using NPSS simulation software; cycle performance data were then input to System Advisor Model (SAM) along with the associated capital costs for LCOE prediction of a 100 MW system over a 30 year plant lifetime. Results of this study show the LCOE is most sensitive to air-side performance, followed by heat transfer effectiveness and capital cost. It was found that a power cycle with a mid- to high-performance dry cooler will produce the most competitive power-production costs. Designing at the extreme ends for approach temperature (or effectiveness), design-point ambient temperature, and compactness (footprint) produce higher LCOE values; mid-range values for these parameters balance performance, operating costs, and associated capital cost to optimize LCOE.

14 SOLAR ENERGY↗

Structural Simluation Toolkit (SST) v.12.0

The Structural Simulation Toolkit (SST) was developed to explore innovations in highly concurrent computing systems where the instruction set architecture (ISA), micro-architecture, and memory interact with the programming model and communications system. The package provides a fully modular design for extensive exploration of an individual system parameter as well as a parallel simulation environment based on message passing interface (MPI) which enable a high level of performance as well as the ability to look at large systems. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Rodrigues, ArunF.↗

CommBench: Micro-Benchmarking Hierarchical Networks with Multi-GPU, Multi-NIC Nodes

Modern high-performance computing systems have multiple GPUs and network interface cards (NICs) per node. The resulting network architectures have multilevel hierarchies of subnetworks with different interconnect and software technologies. These systems offer multiple vendor-provided communication capabilities and library implementations (IPC, MPI, NCCL, RCCL, OneCCL) with APIs providing varying levels of performance across the different levels. Understanding this performance is currently difficult because of the wide range of architectures and programming models (CUDA, HIP, OneAPI). We present CommBench, a library with cross-system portability and a high-level API that enables developers to easily build microbenchmarks relevant to their use cases and gain insight into the performance (bandwidth & latency) of multiple implementation libraries on different networks. We demonstrate CommBench with three sets of microbenchmarks that profile the performance of six systems. Our experimental results reveal the effect of multiple NICs on optimizing the bandwidth across nodes and also present the performance characteristics of four available communication libraries within and across nodes of NVIDIA, AMD, and Intel GPU networks.

Hidayetoglu, Mert↗

Local residual stresses and microstructure within recrystallizing grains in iron

The intragranular strains and the microstructure within recrystallizing grains in single phase pure iron have been systematically studied in 3D using synchrotron micro-diffraction. In contradiction to common knowledge we observe that residual elastic strains of up to 1–2 × 10 –3 are present in the recrystallizing grains. The local strain variations within individual grains can be similar in magnitude to those between different grains. The effects of processing parameters, including rolling reduction, recrystallized volume fraction, and cooling rate, as well as microstructural parameters, including grain size, orientation and internal misorientation, on the development of local residual elastic strains and microstructure have been quantified. It is suggested that the difference in local defect density between recrystallized grains and the surrounding deformed matrix, as well as the redistribution of medium to long-range residual stresses in the deformed grains, are the main reasons for the development of such strains in the recrystallized grains. The local residual stress levels are calculated and their possible impact on the mechanical properties and recrystallization processes are discussed.

36 MATERIALS SCIENCE↗