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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Optimizing iodine adsorption in functionalized metal-organic frameworks via an unprecedented positional isomerism strategy

Porous metal–organic frameworks (MOFs) have emerged as highly promising adsorbents for capturing radioiodine, a predominant fission product released during nuclear fuel reprocessing. However, systematic investigations into the correlation between MOF structure and iodine uptake capacity remain scarce. Here, we present a novel approach to enhance the iodine adsorption capacity of MOFs by optimizing linker functionalization. Using ligand-functionalized thorium-based MOFs as a structural platform, we demonstrate that ortho-amino-substitution near the node of the dicarboxylate linker significantly increases iodine adsorption capacity compared to meta-amino-substitution, where the amino groups are directed away from the node. Specifically, ortho-substituted Th-UiO-68-3,3”-(NH 2 ) 2 exhibits higher iodine uptake capacities than the meta-substituted Th-UiO-68-2,2”-(NH 2 ) 2 via both vapor diffusion-based (2.042 vs. 1.087 g/g) and solution-based (0.841 vs. 0.784 g/g) processes. Notably, the I 2 vapor adsorption capacity (2.042 g/g) of Th-UiO-68-3,3”-(NH 2 ) 2 represents the second highest among all reported Th-MOFs. Pair distribution function (PDF) studies reveal that the superior iodine uptake performance of ortho-functionalized MOFs can be attributed to the reduced steric hindrance of the amino groups compared with the meta-substituted variants. Finally, this research highlights how positional isomerism and its subtle alterations can significantly influence host–guest interactions, extending beyond simple structural considerations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

GPU-enabled extreme-scale turbulence simulations: Fourier pseudo-spectral algorithms at the exascale using OpenMP offloading

Fourier pseudo-spectral methods for nonlinear partial differential equations are of wide interest in many areas of advanced computational science, including direct numerical simulation of three-dimensional (3-D) turbulence governed by the Navier-Stokes equations in fluid dynamics. This paper presents a new capability for simulating turbulence at a new record resolution up to 35 trillion grid points, on the world's first exascale computer, Frontier, comprising AMD MI250x GPUs with HPE's Slingshot interconnect and operated by the US Department of Energy's Oak Ridge Leadership Computing Facility (OLCF). Key programming strategies designed to take maximum advantage of the machine architecture involve performing almost all computations on the GPU which has the same memory capacity as the CPU, performing all-to-all communication among sets of parallel processes directly on the GPU, and targeting GPUs efficiently using OpenMP offloading for intensive number-crunching including 1-D Fast Fourier Transforms (FFT) performed using AMD ROCm library calls. With 99% of computing power on Frontier being on the GPU, leaving the CPU idle leads to a net performance gain via avoiding the overhead of data movement between host and device except when needed for some I/O purposes. Memory footprint including the size of communication buffers for MPI_ALLTOALL is managed carefully to maximize the largest problem size possible for a given node count. Detailed performance data including separate contributions from different categories of operations to the elapsed wall time per step are reported for five grid resolutions, from 2048 3 on a single node to 32768 3 on 4096 or 8192 nodes out of 9408 on the system. Both 1D and 2D domain decompositions which divide a 3D periodic domain into slabs and pencils respectively are implemented. The present code suite (labeled by the acronym GESTS, GPUs for Extreme Scale Turbulence Simulations) achieves a figure of merit (in grid points per second) exceeding goals set in the Center for Accelerated Application Readiness (CAAR) program for Frontier. The performance attained is highly favorable in both weak scaling and strong scaling, with notable departures only for 2048 3 where communication is entirely intra-node, and for 32768 3 , where a challenge due to small message sizes does arise. Communication performance is addressed further using a lightweight test code that performs all-to-all communication in a manner matching the full turbulence simulation code. Performance at large problem sizes is affected by both small message size due to high node counts as well as dragonfly network topology features on the machine, but is consistent with official expectations of sustained performance on Frontier. Overall, although not perfect, the scalability achieved at the extreme problem size of 32768 3 (and up to 8192 nodes — which corresponds to hardware rated at just under 1 exaflop/sec of theoretical peak computational performance) is arguably better than the scalability observed using prior state-of-the-art algorithms on Frontier's predecessor machine (Summit) at OLCF. New science results for the study of intermittency in turbulence enabled by this code and its extensions are to be reported separately in the near future.

3D fast Fourier transform↗
DOE OSTI2022

Flexible 2D Boron Imidazolate Framework for Polysulfide Adsorption in Lithium–Sulfur Batteries

We report the "polysulfide shuttle," a process initiated by the dissolution of polysulfides, is recognized to be one of the major failure mechanisms of lithium-sulfur (Li-S) batteries. Much research effort has been dedicated toward efficient cathode additives and host materials to suppress the leaching of polysulfide species. Herein, we report a new 2D metal-organic framework constituted by a tritopic ligand, boron imidazolate ([BH(Im) 3 ] - , Im = imidazole), and Co 2+ ions for lithium polysulfide adsorption. The cobalt imidazolate framework (CoN 6 -BIF) contains octahedrally coordinated Co centers that form two-dimensional layers in the a,b plane. Composite cathodes containing CoN 6 -BIF exhibited high sulfur utilization and capacity retention, resulting in improved specific capacity and cycle life compared to sulfur/carbon controls. Density functional theory (DFT) calculations suggest that CoN 6 -BIF linkers are rotationally flexible, allowing the framework to accommodate polysulfide in the expanded pores. This unusual property of BIFs opens up new avenues for exploring flexible metal-organic frameworks (MOFs) and their applications to energy storage.

25 ENERGY STORAGE↗
DOE OSTI2023

Regions of hepatitis C virus E2 required for membrane association

Hepatitis C virus (HCV) uses a hybrid entry mechanism. Current structural data suggest that upon exposure to low pH and Cluster of Differentiation 81 (CD81), the amino terminus of envelope glycoprotein E2 becomes ordered and releases an internal loop with two invariant aromatic residues into the host membrane. Here, we present the structure of an amino-terminally truncated E2 with the membrane binding loop in a bent conformation and the aromatic side chains sequestered. Comparison with three previously reported E2 structures with the same Fab indicates that this internal loop is flexible, and that local context influences the exposure of hydrophobic residues. Biochemical assays show that the amino-terminally truncated E2 lacks the baseline membrane-binding capacity of the E2 ectodomain. Thus, the amino terminal region is a critical determinant for both CD81 and membrane interaction. These results provide new insights into the HCV entry mechanism.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2023

Sequence similarity between SARS-CoV-2 nucleocapsid and multiple sclerosis-associated proteins provides insight into viral neuropathogenesis following infection

Abstract The novel coronavirus SARS-CoV-2 continues to cause death and disease throughout the world, underscoring the necessity of understanding the virus and host immune response. From the start of the pandemic, a prominent pattern of central nervous system (CNS) pathologies, including demyelination, has emerged, suggesting an underlying mechanism of viral mimicry to CNS proteins. We hypothesized that immunodominant epitopes of SARS-CoV-2 share homology with proteins associated with multiple sclerosis (MS). Using PEPMatch, a newly developed bioinformatics package which predicts peptide similarity within specific amino acid mismatching parameters consistent with published MHC binding capacity, we discovered that nucleocapsid protein shares significant overlap with 22 MS-associated proteins, including myelin proteolipid protein (PLP). Further computational evaluation demonstrated that this overlap may have critical implications for T cell responses in MS patients and is likely unique to SARS-CoV-2 among the major human coronaviruses. Our findings substantiate the hypothesis of viral molecular mimicry in the pathogenesis of MS and warrant further experimental exploration.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2023

Optimal Power Sharing Speed Compensation in On-road Wireless EV Charging Systems

Dynamic wireless charging of electric vehicles (EV) is an emerging technology with the potential to address range anxiety and reduce the size of batteries or provide charge-sustaining operation. Charging demand for dynamic wireless charging systems (DWCS) varies greatly in response to location-specific traffic behaviors including the number and speed of vehicles. This paper highlights the potential reduction of load variation with speed compensation and simulates opportunities to maximize the number of cars charged concurrently through “power sharing” or altering power output to slower cars while maintaining a maximum delivered energy. An improved sub-minute model for synthetic traffic is proposed to effectively model DWCS load on high speed roadways and a power electronics model is created based on an existing prototype developed by ORNL to investigate the potential for power sharing. Reductions in the average speed of traffic can greatly increase instantaneous DWCS load by as much as 26%, complicating capacity sizing. Parametric studies with a LCC-S power electronics model shows feasible power reduction of more than 20%, while maintaining a maximum achievable efficiency greater than 90%. Speed compensation on a roadway with large speed variation can reduce average power expected by 21% and increase the maximum number of cars charged simultaneously by 30%. The application of power sharing may significantly reduce load variability due to speed, allow for increased car hosting capability, and guarantee a maximum energy delivered.

Lewis, Donovin D.↗
DOE OSTI2021

NOAA National Centers for Environmental Information Fisheries Acoustics Archive Network Deep Dive

EPOC uses the Deep Dive process to discuss and analyze current and planned science use cases and anticipated data output of a particular use case, site, or project to help inform the strategic planning of a campus or regional networking environment. This includes understanding future needs related to network operations, network capacity upgrades, and other technological service investments. A Deep Dive comprehensively surveys major research stakeholders’ plans and processes in order to investigate data management requirements over the next 5–10 years. Deep Dives help ensure that key stakeholders have a common understanding of the issues and the actions that a campus or regional network may need to undertake to offer solutions. The EPOC team leads the effort and relies on collaboration with the hosting site or network, and other affiliated entities that participate in the process. EPOC organizes, convenes, executes, and shares the outcomes of the review with all stakeholders. Between May 2021 and August 2021, staff members from the Engagement and Performance Operations Center (EPOC) met with researchers and staff from the National Oceanic and Atmospheric Administration (NOAA)'s N-Wave (the Enterprise network that supports the NOAA mission) and National Centers for Environmental Information (NCEI)'s Fisheries Acoustics Archive for the purpose of a recording a Deep Dive into research drivers. The goal of these meetings was to help characterize the requirements for the research use case, and to enable cyberinfrastructure support staff to better understand the needs of the researchers they support.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

University of Central Florida Campus-Wide Deep Dive

EPOC uses the Deep Dive process to discuss and analyze current and planned science use cases and anticipated data output of a particular use case, site, or project to help inform the strategic planning of a campus or regional networking environment. This includes understanding future needs related to network operations, network capacity upgrades, and other technological service investments. A Deep Dive comprehensively surveys major research stakeholders’ plans and processes in order to investigate data management requirements over the next 5–10 years. Deep Dives help ensure that key stakeholders have a common understanding of the issues and the actions that a campus or regional network may need to undertake to offer solutions. The EPOC team leads the effort and relies on collaboration with the hosting site or network, and other affiliated entities that participate in the process. EPOC organizes, convenes, executes, and shares the outcomes of the review with all stakeholders. Between December 2020 and August 2021, staff members from the Engagement and Performance Operations Center (EPOC) met with researchers and staff at University of Central Florida (UCF) for the purpose of a Campus-Wide Deep Dive into research drivers. The goal of this meeting was to help characterize the requirements for five campus research use cases and to enable cyberinfrastructure support staff to better understand the needs of the researchers they support.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗
NASA NTRS2023

Progressively Enabling Earth Independent Medical Operations (EIMO)

This panel presents the findings from a series of Technical Interchange Meetings (TIMs) hosted by the Exploration Medical Capability Element (ExMC) in NASA’s Human Research Program. The topics for the TIMs were derived from a 2-day conference of senior leaders and subject matters experts that collectively outlined a multi-faceted strategy designed to optimize crew health and performance through an increasingly autonomous medical approach. The first abstract in this panel outlines the scope of issues related to data collection, usage, transmission and computing capacity to facilitate EIMO. The second presentation provides an overview of the challenges in developing curricula and advanced training tools to baseline knowledge, skills and abilities (KSA), verify clinical competency and assure retention during prolonged durations inherent in exploration-class missions. An overview of the complicated medical supply and resource chain necessary to facilitate EIMO is provided in the third presentation of this panel. The final presentation in this EIMO panel surveys the breadth and depth of demands on cognitive load expected to be experienced by crew on an exploration mission and proposes strategies to mitigate the prospect of cognitive overload through methods to shift task load from the crew to multi-modal artificial intelligence based medical support systems. Taken together, these presentations summarize the challenges to be expected and potential solution spaces to be explored and developed to progressively enable increasing autonomous medical operations to support crewed missions beyond low earth orbit. Through EIMO focused pre-mission planning, integrated data architecture design, innovative training development and AI-assisted task load management, the gradual transition of medical care and decision making from terrestrial to space-based assets enabling support of astronaut health and performance and reducing overall mission risk is achievable.

Jay Lemery↗
NASA NTRSDate not supplied

Progressively Enabling Earth Independent Medical Operations (EIMO)

This panel presents the findings from a series of Technical Interchange Meetings (TIMs) hosted by the Exploration Medical Capability Element (ExMC) in NASA’s Human Research Program. The topics for the TIMs were derived from a 2-day conference of senior leaders and subject matters experts that collectively outlined a multi-faceted strategy designed to optimize crew health and performance through an increasingly autonomous medical approach. The first abstract in this panel outlines the scope of issues related to data collection, usage, transmission and computing capacity to facilitate EIMO. The second presentation provides an overview of the challenges in developing curricula and advanced training tools to baseline knowledge, skills and abilities (KSA), verify clinical competency and assure retention during prolonged durations inherent in exploration-class missions. An overview of the complicated medical supply and resource chain necessary to facilitate EIMO is provided in the third presentation of this panel. The final presentation in this EIMO panel surveys the breadth and depth of demands on cognitive load expected to be experienced by crew on an exploration mission and proposes strategies to mitigate the prospect of cognitive overload through methods to shift task load from the crew to multi-modal artificial intelligence based medical support systems. Taken together, these presentations summarize the challenges to be expected and potential solution spaces to be explored and developed to progressively enable increasing autonomous medical operations to support crewed missions beyond low earth orbit. Through EIMO focused pre-mission planning, integrated data architecture design, innovative training development and AI-assisted task load management, the gradual transition of medical care and decision making from terrestrial to space-based assets enabling support of astronaut health and performance and reducing overall mission risk is achievable.

John Lemery↗
DOE OSTI2024

Assessment of Cloud-based Applications for Enabling a Scalable Riskinformed Predictive Maintenance Strategy

The current light-water reactor fleet uses time-based maintenance strategies to achieve high-capacity factors. But to make nuclear more competitive in the energy market, these reactors could utilize emerging artificial intelligence (AI) and cloud computing technologies to achieve a cost-effective, predictive-maintenance strategy. This paper presents discussion and results on the application of cloud computing in the nuclear industry. The technical viability of cloud computing was analyzed using data from a boiling-water reactor’s safety relief valve. The models were hosted on three different systems: a local personal computer, Idaho National Laboratory’s high-performance computer system, and Microsoft Azure. The data were loaded and processed, and two types of models were trained in an A/B fashion. Based on the speed at which these actions were completed, it was determined that cloud computing affords adequate computing resources. Additionally, the computing power can scale with the demanded load. To enable cloud computing in the existing fleet, additional sensors, networks, and other requirements must be implemented to ensure a smooth transition from current maintenance strategies. However, the benefit is that the plants no longer need to manage their own servers, software, cybersecurity, and information technology support staff for in-house data analytics purpose. Many of these features can be offloaded to the cloud provider for a potential cost savings. Demonstrating how AI can improve the maintenance and operation of non-safety-related systems seems the likely path forward for implementing AI and cloud computing resources inside nuclear power plants.

azure↗
DOE OSTI2023

Regulating Cation Interactions for Zero–Strain and High–Voltage P2–type Na 2/3 Li 1/6 Co 1/6 Mn 2/3 O 2 Layered Oxide Cathodes of Sodium–Ion Batteries

Deep sodium extraction/insertion of sodium cathodes usually causes undesired Jahn–Teller distortion and phase transition, both of which will reduce structural stability and lead to poor long-cycle reliability. Here we report a zero-strain P2- Na 2/3 Li1/6Co 1/6 Mn 2/3 O 2 cathode, in which the lithium/cobalt substitution contributes to reinforcing the host structure by reducing the Mn 3+ /Mn 4+ redox, mitigating the Jahn–Teller distortion, and minimizing the lattice change. 94.5 % of Na + in the unit structure can be reversibly cycled with a charge cut-off voltage of 4.5 V (vs. Na + /Na). Impressively, a solid-solution reaction without phase transitions is realized upon deep sodium (de)intercalation, which poses a minimal volume deviation of 0.53 %. Finally, it attains a high discharge capacity of 178 mAh g –1 , a high energy density of 534 Wh kg –1 , and excellent capacity retention of 95.8 % at 1 C after 250 cycles.

25 ENERGY STORAGE↗
NASA NTRS2017

Capsulation Satellite or CapSat: A Low-Cost, Reliable, Rapid-Response Spacecraft Platform

The National Aeronautics and Space Administration (NASA) Goddard's Rideshare Office estimates that between 2013 and 2022, NASA launches of primary satellites will have left unused more than 20,371 kilograms of excess capacity. This equates to hundreds of millions of dollars in launch-vehicle costs going unutilized. To fill this void with a standard CubeSat or SmallSat spacecraft platform, which when required to be more reliable, still will cost in the neighborhood of $1M a kilogram, making it prohibitively expensive. A newly proposed solution, which NASA is pursuing, is called the Capsulation Satellite or CapSat. CapSat is a modularized, pressurized, thermally controlled spacecraft designed to host ruggedized commercially available instrumentation in a terrestrial like environment on orbit. Using a technique that is under review for a patent, CapSat actively manages internal air temperatures in a manner similar to a household thermostat. This gives CapSat high-thermal stability, which, in turn, provides component longevity. CapSat was specifically designed to take advantage of the United States Air Force (USAF) Rideshare Program and the Evolved Expendable Launch Vehicle Secondary Payload Adaptor, or ESPA ring. The ESPA ring comes in two sizes: standard and Grande. CapSat primarily will take advantage of the ESPA Grande to provide a 300-kilogram payload capability per attachment point, with up to four attachment points per ring. This approach combines a high-mass capability with a proven Rideshare mechanical interface and secondary payload management infrastructure. Opportunities for ESPA based co-manifests are continuing to expand. The CapSat program is currently funded to design and build a limited prototype and perform thermal-vacuum testing. CapSat is currently in the concept/study phase for both single missions and constellation of earth- and space-observing missions. One of these studies includes land imaging using state-of-the-art advanced infrared detector technology. This paper will report on the current status of the CapSat hardware design, testing, and results as well as any openly available advanced concept study results. The CapSat solution is intended to be a game-changing paradigm shift. CapSat will repurpose currently available, already-proven technology to reduce spaceflight hardware costs to less than $50,000 per kilogram.

Burt, Joe↗
DOE OSTI2016

Measurements of file transfer rates over dedicated long-haul connections

Wide-area file transfers are an integral part of several High-Performance Computing (HPC) scenarios. Dedicated network connections with high capacity, low loss rate and low competing traffic, are increasingly being provisioned over current HPC infrastructures to support such transfers. To gain insights into these file transfers, we collected transfer rate measurements for Lustre and xfs file systems between dedicated multi-core servers over emulated 10 Gbps connections with round trip times (rtt) in 0-366 ms range. Memory transfer throughput over these connections is measured using iperf, and file IO throughput on host systems is measured using xddprof. We consider two file system configurations: Lustre over IB network and xfs over SSD connected to PCI bus. Files are transferred using xdd across these connections, and the transfer rates are measured, which indicate the need to jointly optimize the connection and host file IO parameters to achieve peak transfer rates. In particular, these measurements indicate that (i) peak file transfer rate is lower than peak connection and host IO throughput, in some cases by as much as 50% or lower, (ii) xdd request sizes that achieve peak throughput for host file IO do not necessarily lead to peak file transfer rates, and (iii) parallelism in host IO and TCP transport does not always improve the file transfer rates.

log-haul connections↗
DOE OSTI2016

Measurements of file transfer rates over dedicated long-haul connections

Wide-area file transfers are an integral part of several High-Performance Computing (HPC) scenarios. Dedicated network connections with high capacity, low loss rate and low competing traffic, are increasingly being provisioned over current HPC infrastructures to support such transfers. To gain insights into these file transfers, we collected transfer rate measurements for Lustre and xfs file systems between dedicated multi-core servers over emulated 10 Gbps connections with round trip times (rtt) in 0-366 ms range. Memory transfer throughput over these connections is measured using iperf, and file IO throughput on host systems is measured using xddprof. We consider two file system configurations: Lustre over IB network and xfs over SSD connected to PCI bus. Files are transferred using xdd across these connections, and the transfer rates are measured, which indicate the need to jointly optimize the connection and host file IO parameters to achieve peak transfer rates. In particular, these measurements indicate that (i) peak file transfer rate is lower than peak connection and host IO throughput, in some cases by as much as 50% or lower, (ii) xdd request sizes that achieve peak throughput for host file IO do not necessarily lead to peak file transfer rates, and (iii) parallelism in host IO and TCP transport does not always improve the file transfer rates.

Rao, Nageswara S↗
DOE OSTI2023

System Analysis Support of Consent-Based Siting Efforts - 23400

To better enable informed decision-making regarding the back end of the nuclear fuel cycle, the Integrated Waste Management (IWM) program within the U.S. Department of Energy, Office of Nuclear Energy (DOE-NE) has been sponsoring the development and application of system analysis tools capable of analyzing various system options for the management of spent nuclear fuel (SNF) and high-level radioactive waste. With these tools, integrated waste management system (IWMS) architecture analyses are being conducted to support the future deployment of a comprehensive nuclear waste management system that considers all major back-end aspects of the nuclear fuel cycle (i.e., transportation, storage, and disposal). System analyses and assessments typically use these modeling and simulation tools to investigate things like the implications of changes in various assumptions and parameters such as acceptance rates, receipt logic, facility capacities and capabilities, use of standardized canisters, and different assumed system operation start dates. Some example system analysis results have been published previously. With the passage of the consolidated appropriations acts for fiscal years 2021 and 2022, Congress provided funding and direction for the DOE to move forward with interim storage to support near-term action in managing the nation’s SNF as an important component of an IWMS. Consent-based siting is a phased, adaptive, and collaborative approach to siting facilities that focuses on the needs and concerns of people and communities. Communities participate in the siting process by working carefully through a series of phases and steps with the DOE (as the implementing organization). Each step and phase helps a community determine whether and how hosting a facility to manage SNF is aligned to the community’s goals. By its nature, a consent-based siting process must be transparent, flexible, adaptive, and responsive to community concerns. Thus, the phases and steps are intended to serve as a guide, not a prescriptive set of instructions. System analysis research analysts interface with DOE’s consent-based siting for a federal interim storage program and can perform preliminary system analyses as requested to support various aspects of the consent-based siting team’s work. This paper provides an overview of IWM program’s system analysis activities that support the ongoing consent-based siting process. The questions that decision-makers, planners, communities, and stakeholders might have during the consent-based siting process are similar to questions that have been explored by system analysts previously. Specifically, this paper discusses work that will inform consent-based siting efforts in the areas of community impacts, cost estimates, various SNF acceptance rates by potential facilities, potential consolidated interim storage facility (CISF) capacities and configurations, and the implications of a CISF on the overall waste management system. It is expected that system analysis will continue to be performed to support the consent-based siting process in the future.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗