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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

Beyond RMS: Understanding the Evolution of Beam Distributions in High Intensity Linacs

Understanding the evolution of beams with space charge is crucial to design and operation of high intensity linacs. While the community holds a broad understanding of the mechanisms leading to emittance growth and halo formation, there is outstanding discrepancy between measurements and beam evolution models that precludes prediction of halo losses. This may be due in part to insufficient information of the initial beam distribution. This talk will describe work at the SNS Beam Test Facility to directly measure the 6D beam distribution. Full-and-direct 6D measurement has revealed hidden but physically significant dependence between the longitudinal distribution and transverse coordinates. This nonlinear correlation is driven by space charge and reproduced by self-consistent simulation of the RFQ. Omission of this interplane correlation, common when bunches are reconstructed from lower-dimensional measurements, degrades downstream predictions. This talk will also describe the novel diagnostics supporting this work. This includes ongoing improvements to efficiency of the 6D phase space measurement as well as recent achievement of six orders of dynamic range in 2D phase space.

Ruisard, Kiersten↗

A novel open-source cultivation system helps establish the first full cycle chemosynthetic symbiosis model system involving the giant ciliate Zoothamnium niveum

Symbiotic interactions drive species evolution, with nutritional symbioses playing vital roles across ecosystems. Chemosynthetic symbioses are globally distributed and ecologically significant, yet the lack of model systems has hindered research progress. The giant ciliate Zoothamnium niveum and its sulfur-oxidizing symbionts represent the only known chemosynthetic symbiosis with a short life span that has been transiently cultivated in the laboratory. While it is experimentally tractable and presents a promising model system, it currently lacks an open-source, simple, and standardized cultivation setup. Following the FABricated Ecosystems (EcoFABs) model, we leveraged 3D printing and polydimethylsiloxane (PDMS) casting to develop simple flow-through cultivation chambers that can be produced and adopted by any laboratory. The streamlined manufacturing process reduces production time by 86% and cuts cost by tenfold compared to the previous system. Benchmarking using previously established optimal growth conditions, the new open-source cultivation system proves stable, efficient, more autonomous, and promotes a more prolific growth of the symbiosis. For the first time, starting from single cells, we successfully cultivated the symbiosis in flow-through chambers for 20 days, spanning multiple generations of colonies that remained symbiotic. They were transferred from chamber to chamber enabling long-term cultivation and eliminating the need for continuous field sampling. The chambers, optimized for live imaging, allowed detailed observation of the synchronized growth between the host and symbiont. Highlighting the benefit of this new system, we here describe a new step in the first hours of development where the host pauses growth, expels a coat, before resuming growth, hinting at a putative symbiont selection mechanism early in the colony life cycle. With this simple, open-source, cultivation setup, Z. niveum holds promises for comparative studies, standardization of research and wide adoption by the symbiosis research community.

59 BASIC BIOLOGICAL SCIENCES↗

Evolution of the SARS-CoV -2 proteome in three dimensions (3D) during the first 6 months of the COVID -19 pandemic

Understanding the molecular evolution of the SARS-CoV-2 virus as it continues to spread in communities around the globe is important for mitigation and future pandemic preparedness. Three-dimensional structures of SARS-CoV-2 proteins and those of other coronavirusess archived in the Protein Data Bank were used to analyze viral proteome evolution during the first 6 months of the COVID-19 pandemic. Analyses of spatial locations, chemical properties, and structural and energetic impacts of the observed amino acid changes in >48 000 viral isolates revealed how each one of 29 viral proteins have undergone amino acid changes. Catalytic residues in active sites and binding residues in protein–protein interfaces showed modest, but significant, numbers of substitutions, highlighting the mutational robustness of the viral proteome. Energetics calculations showed that the impact of substitutions on the thermodynamic stability of the proteome follows a universal bi-Gaussian distribution. Here detailed results are presented for potential drug discovery targets and the four structural proteins that comprise the virion, highlighting substitutions with the potential to impact protein structure, enzyme activity, and protein–protein and protein–nucleic acid interfaces. Characterizing the evolution of the virus in three dimensions provides testable insights into viral protein function and should aid in structure-based drug discovery efforts as well as the prospective identification of amino acid substitutions with potential for drug resistance.

59 BASIC BIOLOGICAL SCIENCES↗

Ground Validation Activities for the INCUS Satellite Mission

Over the next decade, there will be several satellite-based radar missions designed to estimate vertical motions and mass flux within deep convection. One of these is the upcoming Investigation of Cumulus Updrafts (INCUS) mission. INCUS will do this using a low-Earth orbit train of three small satellites carrying Ka-band radars to observe the 3-D evolution of radar reflectivity within deep convective cells at time intervals of 30-, 90-, and 120-sec. One approach to validating this novel time-difference (delta-t) approach would include a pair of Doppler radars flown on two different high-altitude aircraft (i.e., satellite simulator), but that solution is not practical within the scope of a cost-capped Earth Venture mission like INCUS. Instead, the ground-based validation (GV) approach for INCUS will consist of using vertical profiling radars, including analysis of existing convective cases, and multiple polarimetric, Doppler radars performing coordinated rapid sampling of the same convective cell. These new observations will be collected in the coming years through local deployments of existing research radar facilities at 1 - 3 sites over multiple seasons to capture a statistically significant sample of storm types (both pre- and post-launch) or as a single post-launch field campaign in a region where convection is very predictable. This presentation will include an overview of INCUS GV, both pre- and post-launch activities, as well as some of our collaborations with the radar community to address some of the challenges in sampling the vertical evolution of convective cells on 120-sec or less time scales.

remote sensing↗

Synergistic epistasis enhances the co-operativity of mutualistic interspecies interactions

Abstract Early evolution of mutualism is characterized by big and predictable adaptive changes, including the specialization of interacting partners, such as through deleterious mutations in genes not required for metabolic cross-feeding. We sought to investigate whether these early mutations improve cooperativity by manifesting in synergistic epistasis between genomes of the mutually interacting species. Specifically, we have characterized evolutionary trajectories of syntrophic interactions of Desulfovibrio vulgaris (Dv) with Methanococcus maripaludis (Mm) by longitudinally monitoring mutations accumulated over 1000 generations of nine independently evolved communities with analysis of the genotypic structure of one community down to the single-cell level. We discovered extensive parallelism across communities despite considerable variance in their evolutionary trajectories and the perseverance within many evolution lines of a rare lineage of Dv that retained sulfate-respiration (SR+) capability, which is not required for metabolic cross-feeding. An in-depth investigation revealed that synergistic epistasis across pairings of Dv and Mm genotypes had enhanced cooperativity within SR− and SR+ assemblages, enabling their coexistence within the same community. Thus, our findings demonstrate that cooperativity of a mutualism can improve through synergistic epistasis between genomes of the interacting species, enabling the coexistence of mutualistic assemblages of generalists and their specialized variants.

59 BASIC BIOLOGICAL SCIENCES↗

Investigation of a Novel NDE Method for Monitoring Thermomechanical Damage and Microstructure Evolution in Ferritic-Martensitic Steels for Generation IV Nuclear Energy Systems

The main goal of the proposed project is the development of validated nondestructive evaluation (NDE) techniques for in situ monitoring of ferritic-martensitic steels like Grade 91 9Cr-1Mo, which are candidate materials for Generation IV nuclear energy structural components operating at temperatures up to ≈650 °C and for steam-generator tubing for sodium-cooled fast reactors. Full assessment of thermomechanical damage requires a clear separation between thermally activated microstructural evolution and creep damage caused by simultaneous mechanical stress. Creep damage can be classified as "negligible" creep without significant plastic strain and "ordinary" creep of the primary, secondary, and tertiary kind that is accompanied by significant plastic deformation and/or cavity nucleation and growth. Under negligible creep conditions of interest in this project, minimal or no plastic strain occurs, and the accumulation of creep damage does not significantly reduce the fatigue life of a structural component so that low-temperature design rules, such as the ASME Section III, Subsection NB, can be applied with confidence. The proposed research project will utilize a multifaceted approach in which the feasibility of electrical conductivity and thermo-electric monitoring methods is researched and coupled with detailed post-thermal/creep exposure characterization of microstructural changes and damage processes using state-of-the-art electron microscopy techniques, with the aim of establishing the most effective nondestructive materials evaluation technique for particular degradation modes in high-temperature alloys that are candidates for use in the Next Generation Nuclear Plant (NGNP) as well as providing the necessary mechanism-based underpinnings for relating the two. Only techniques suitable for practical application in situ will be considered. As the project evolves and results accumulate, we will also study the use of this technique for monitoring other GEN IV materials. Through the results obtained from this integrated materials behavior and NDE study, new insight will be gained into the best nondestructive creep and microstructure monitoring methods for the particular mechanisms identified in these materials. The proposed project includes collaboration with a national laboratory partner and the results will also serve as a foundation to guide the efforts of scientists in the DOE laboratory, university, and industrial communities concerned with the technological challenges of monitoring creep and microstructural evolution in materials planned to be used in Generation IV Nuclear Energy Systems.

36 MATERIALS SCIENCE↗

Temperature-Sensitive Structure Evolution of Lithium–Manganese-Rich Layered Oxides for Lithium-Ion Batteries

Cathodes of lithium-rich layered oxides for high-energy Li-ion batteries in electrically powered vehicles are attracting considerable attention by the research community. Furthermore, current research is insufficient to account for their complex reaction mechanism and application. Thus, the structural evolution of lithium-manganese-rich layered oxides at different temperatures during electrochemical cycling has been investigated thoroughly, and their structural stability has been designed. The results indicated structure conversion from the two structures into a core-shell structure with a single distorted-monoclinic LiTMO 2 structure core and disordered-spinel/rock salt structure shell, along with lattice oxygen extraction and lattice densification, transition- metal migration, and aggregation on the crystal surface. Here, the structural conversion behavior was found to be seriously temperature sensitive, accelerated with higher temperature, and can be effectively adjusted by structural design. This study clarifies the structural evolution mechanism of these lithium-rich layered oxides and opens the door to the design of similar high-energy materials with better cycle stability.

25 ENERGY STORAGE↗

The Observed Spectral Evolution of Solar Flare Hard X-Ray Emission

The spectral evolution of flare emission may be characterized using color-color diagrams (CCDs), a technique which has been widely employed by the astrophysics community, but not yet by the solar flare community. CCDs are constructed for a sample of flares observed simultaneously by CGRO/BATSE and Yohkoh/HXT. It is found that flare spectral evolution follows one of only a few patterns, which generally evolve differently than the soft-hard-soft pattern put forth as the norm in previous work. The implications for the nature of flare energy release and acceleration/propagation models are discussed

Newton, Elizabeth↗

Probabilistic machine learning for battery health diagnostics and prognostics—review and perspectives

Abstract Diagnosing lithium-ion battery health and predicting future degradation is essential for driving design improvements in the laboratory and ensuring safe and reliable operation over a product’s expected lifetime. However, accurate battery health diagnostics and prognostics is challenging due to the unavoidable influence of cell-to-cell manufacturing variability and time-varying operating circumstances experienced in the field. Machine learning approaches informed by simulation, experiment, and field data show enormous promise to predict the evolution of battery health with use; however, until recently, the research community has focused on deterministic modeling methods, largely ignoring the cell-to-cell performance and aging variability inherent to all batteries. To truly make informed decisions regarding battery design in the lab or control strategies for the field, it is critical to characterize the uncertainty in a model’s predictions. After providing an overview of lithium-ion battery degradation, this paper reviews the current state-of-the-art probabilistic machine learning models for health diagnostics and prognostics. Details of the various methods, their advantages, and limitations are discussed in detail with a primary focus on probabilistic machine learning and uncertainty quantification. Last, future trends and opportunities for research and development are discussed.

25 ENERGY STORAGE↗

Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package

This article summarizes technical advances contained in the fifth major release of the Q-Chem quantum chemistry program package, covering developments since 2015. A comprehensive library of exchange-correlation functionals, along with a suite of correlated many-body methods, continues to be a hallmark of the Q-Chem software. The many-body methods include novel variants of both coupled-cluster and configuration-interaction approaches along with methods based on the algebraic diagrammatic construction and variational reduced density-matrix methods. Methods highlighted in Q-Chem 5 include a suite of tools for modeling core-level spectroscopy, methods for describing metastable resonances, methods for computing vibronic spectra, the nuclear-electronic orbital method, and several different energy decomposition analysis techniques. High-performance capabilities including multithreaded parallelism and support for calculations on graphics processing units are described. Q-Chem boasts a community of well over 100 active academic developers, and the continuing evolution of the software is supported by an "open teamware" model and an increasingly modular design.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

(U) Ristra Next Generation Code Report

LANL’s Weapons Physics management (ADX) and ASC program office have defined a strategy for exascale-class application codes that follows two supportive, and mutually risk-mitigating paths: evolution for established codes (with a strong pedigree within the user community) based upon existing programming paradigms (MPI+X); and Ristra (formerly known as NGC), a high-risk/high-reward push for a next-generation multi-physics, multi-scale simulation toolkit based on emerging advanced programming systems (with an initial focus on data-flow task-based models exemplified by Legion [5]). Development along these paths is supported by the ATDM, IC, and CSSE elements of the ASC program, with the resulting codes forming a common ecosystem, and with algorithm and code exchange between them anticipated. Furthermore, solution of some of the more challenging problems of the future will require a federation of codes working together, using established-pedigree codes in partnership with new capabilities as they come on line. The role of Ristra as the high-risk/high-reward path for LANL’s codes is fully consistent with its role in the Advanced Technology Development and Mitigation (ATDM) sub-program of ASC (see Appendix C), in particular its emphasis on evolving ASC capabilities through novel programming models and data management technologies.

97 MATHEMATICS AND COMPUTING↗

Advancement of Entry System Modeling to Support Exploration of Giant Planets

This paper describes NASA’s efforts to advance entry system modeling and simulation capabilities to support future exploration of Giant planets. The Giant planets are key destinations of interest to the planetary science community for their potential to provide insight into the formation and evolution of our Solar System, as well as extrasolar planetary systems. To date, the Galileo atmospheric probe is the only purpose-built entry probe to a Giant planet. Post-flight analysis of Galileo’s performance showed that there was significant recession of the thermal protection system (TPS), well beyond what was anticipated on the flank, and this was due in part to insufficiently accurate capability for estimating the flight environment and TPS response. While Galileo ultimately survived its flight, the example serves to highlight the great challenge of designing successful missions for environments that are poorly understood or where models have not yet been validated. An important means to reduce mission risks is the incorporation of physics-based modeling with well-quantified uncertainties. The emphasis on physics-based modeling – in contrast to empirically-driven models – is motivated by the fact that it is impossible to completely replicate entry environments through ground tests and, therefore, extrapolation to the flight environment is required. Basing analysis in fundamental physics removes the bias of ground test limitations, though one must then be careful to properly characterize model inputs, simplifying assumptions, and the limits wherein the model is valid. NASA’s Entry Systems Modeling (ESM) Project is tasked with investigating such considerations for planetary science missions across the Solar System, and in recent years has begun to do so for Giant planets. The most distinctive features of the Giant planets, from an entry system perspective, are the atmospheres composed primarily of hydrogen and helium. The entry velocities of proposed missions are generally very large and can therefore be expected to result in significant convective and radiative heating generated by the vehicle’s shock layer. Yet thermochemical behavior of the hydrogen-helium system is not well understood under such conditions. The ESM project is leading efforts to develop accurate thermochemical databases based on state-of-the-art measurements in the Electric Arc Shock Tube and detailed computational chemistry. The large heat fluxes anticipated by missions has driven interest in new TPS materials, in particular woven materials, which may be enabling but have never been flown before. Consequently, multiscale models are in development to describe properties and performance of the materials from micro- to system-scale. The goal is to not only provide accurate thermal response but also to inform thermostructural reliability predictions for extreme entries. Additionally, new computational models have been developed to evaluate performance of non-destructive evaluation techniques which are vital to establishing acceptance of systems to be free of manufacturing faults like material cracking, voids, and debonding. Finally, in the area of guidance and control, aerocapture has been shown conceptually to provide a number of mission benefits, including reducing transit time and increasing payload fraction. The ESM project is building a launch-to-landing trajectory simulation capability to enable detailed studies of aerocapture maneuvers in the context of Giant planets missions. The final presentation and paper will describe each of these topics in detail, including discussion of specific gaps and the technical approach to solving them. In addition, the final paper will briefly discuss ongoing coordination between ESM project work and an ESA-funded technology development activity comprised of validation testing in the Oxford T6, IRS PWK and IST ESTHER tunnels, as well as state-to-state modeling of the shock layer to better represent non-Boltzmann energy distributions leading to non-equilibrium radiation.

Entry systems↗

Remote Access to the PXRR Macromolecular Crystallography Facilities at the NSLS

The most recent surge of innovations that have simplified and streamlined the process of determining macromolecular structures by crystallography owes much to the efforts of the structural genomics community. However, this was only the last step in a long evolution that saw the metamorphosis of crystallography from an heroic effort that involved years of dedication and skill into a straightforward measurement that is occasionally almost trivial. Many of the steps in this remarkable odyssey involved reducing the physical labor that is demanded of experimenters in the field. Other steps reduced the technical expertise required for conducting those experiments.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Operational Evolution of FTS3: A DevOps Driven Approach to Elastic Operations

The File Transfer Service (FTS3) is a distributed data movement service developed at CERN and widely used to transfer data across the Worldwide LHC Computing Grid (WLCG). At Fermilab, FTS3 supports data transfers for multiple experiments, including Intensity Frontier experiments such as DUNE, enabling reliable data movement between WebDAV endpoints in Europe and the Americas.​ At CHEP 2021, we reported on the initial containerized deployment of FTS3 on OKD, the community Kubernetes distribution of Red Hat OpenShift. In this work, we present the subsequent evolution of this deployment, focusing on new operational capabilities introduced to improve scalability, robustness, and long-term maintainability.​ We describe the adoption of more secure and reproducible container build workflows, the integration of DevOps-driven operational practices, and enhancements in monitoring and automation. A key new result is the introduction of horizontal scaling and elastic resource management, allowing FTS3 components to dynamically adapt to workload variations while maintaining service reliability. We also discuss improvements in fault tolerance and operational procedures derived from production experience.​ Finally, we summarize lessons learned from operating FTS3 as a Kubernetes-native service and outline how these developments have improved the resilience and efficiency of data movement operations at Fermilab.

Munoz Flores, Victor Leopoldo [Fermilab]↗

Experience Paper: Software Engineering and Community Codes Track in ATPESC

Argonne Training Program in Extreme Scale Computing (ATPESC) was started by the Argonne National Laboratory with the objective of expanding the ranks of better prepared users of high performance computing (HPC) machines. One of the unique aspects of the program was inclusion of software engineering and community codes track. The inclusion was motivated by the observation that the projects with a good scientific and software process were better able to meet their scientific goals. In this paper we present our experience of running the software track from the beginning of the program until now. We discuss the motivations, the reception, and the evolution of the track over the years. We welcome discussion and input from the community to enhance the track in ATPESC, and also to facilitate inclusion of similar tracks in other HPC oriented training programs.

Dubey, Anshu↗

Evolution of the Earth Observing System (EOS) Data and Information System (EOSDIS)

One of the strategic goals of the U.S. National Aeronautics and Space Administration (NASA) is to "Develop a balanced overall program of science, exploration, and aeronautics consistent with the redirection of the human spaceflight program to focus on exploration". An important sub-goal of this goal is to "Study Earth from space to advance scientific understanding and meet societal needs." NASA meets this subgoal in partnership with other U.S. agencies and international organizations through its Earth science program. A major component of NASA s Earth science program is the Earth Observing System (EOS). The EOS program was started in 1990 with the primary purpose of modeling global climate change. This program consists of a set of space-borne instruments, science teams, and a data system. The instruments are designed to obtain highly accurate, frequent and global measurements of geophysical properties of land, oceans and atmosphere. The science teams are responsible for designing the instruments as well as scientific algorithms to derive information from the instrument measurements. The data system, called the EOS Data and Information System (EOSDIS), produces data products using those algorithms as well as archives and distributes such products. The first of the EOS instruments were launched in November 1997 on the Japanese satellite called the Tropical Rainfall Measuring Mission (TRMM) and the last, on the U.S. satellite Aura, were launched in July 2004. The instrument science teams have been active since the inception of the program in 1990 and have participation from Brazil, Canada, France, Japan, Netherlands, United Kingdom and U.S. The development of EOSDIS was initiated in 1990, and this data system has been serving the user community since 1994. The purpose of this chapter is to discuss the history and evolution of EOSDIS since its beginnings to the present and indicate how it continues to evolve into the future. this chapter is organized as follows. Sect. 7.2 provides a discussion of EOSDIS, its elements and their functions. Sect. 7.3 provides details regarding the move towards more distributed systems for supporting both the core and community needs to be served by NASA Earth science data systems. Sect. 7.4 discusses the use of standards and interfaces and their importance in EOSDIS. Sect. 7.5 provides details about the EOSDIS Evolution Study. Sect. 7.6 presents the implementation of the EOSDIS Evolution plan. Sect. 7.7 briefly outlines the progress that the implementation has made towards the 2015 Vision, followed by a summary in Sect. 7.8.

Ramapriyan, Hampapuram K.↗

The Biogeochemistry of Benthic Photosynthetic Communities

Microbial mats are our earliest, and most pervasive evidence of life on Earth. In addition to their importance as the crucible of microbial evolution on Earth, microbial mats may be important in our search for life outside of our solar system. This lecture will introduce various types of microbial mats, and their fossilized counterparts, stromatolites by presenting examples of these communities. Biogeochemical cycles important in microbial mats will be introduced and discussed.

Bebout, Brad↗

The Evolution of the Pegasus Workflow Management Software

Since 2001 the Pegasus Workflow Management System has evolved into a robust and scalable system that automates the execution of a number of complex applications running on a variety of heterogeneous, distributed high-throughput, and high-performance computing environments. Pegasus was built on the principle of separation between the workflow description and workflow execution, providing the ability to port and adapt the workflow based on the target execution environment. Through its user-driven research and development it has adapted to the needs of a number of scientific communities, utilizing and developing novel algorithms and software engineering solutions. This paper describes the evolution of Pegasus over time and provides motivations behind the design decisions. The paper concludes with selected lessons learned.

97 MATHEMATICS AND COMPUTING↗