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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 613 records · Page 34

Generation of momentum transport in weakly turbulent β -plane magnetohydrodynamics

Magnetohydrodynamic turbulence on a β plane with an in-plane mean field, a system which serves as a simple model for the solar tachocline, is investigated analytically and computationally. We first derive two useful analytic constraints: We express the mean turbulent cross-helicity in terms of the mean turbulent magnetic energy, and then show that (for weak turbulence) the time-averaged momentum transport in the system can be expressed in terms of the cross-helicity spectrum. Here, we then complete a closure of the system using weak turbulence theory, appropriately extended to a system with multiple interacting eigenmodes. We use this closure to perturbatively solve for the spectra at lowest order in the Rossby parameter β and thereby show that the momentum transport in the system is O ⁡(β 2 ), thus quantifying the transition away from Alfvénized turbulence. Finally, we verify our theoretical results by performing direct numerical simulations of the system over a broad range of β.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

High-resolution crystal structures of Escherichia coli FtsZ bound to GDP and GTP

Bacterial cytokinesis is mediated by the Z-ring, which is formed by the prokaryotic tubulin homolog FtsZ. Recent data indicate that the Z-ring is composed of small patches of FtsZ protofilaments that travel around the bacterial cell by treadmilling. Treadmilling involves a switch from a relaxed (R) state, favored for monomers, to a tense (T) conformation, which is favored upon association into filaments. The R conformation has been observed in numerous monomeric FtsZ crystal structures and the T conformation in Staphylococcus aureus FtsZ crystallized as assembled filaments. However, while Escherichia coli has served as a main model system for the study of the Z-ring and the associated divisome, a structure has not yet been reported for E. coli FtsZ. To address this gap, structures were determined of the E. coli FtsZ mutant FtsZ(L178E) with GDP and GTP bound to 1.35 and 1.40 Å resolution, respectively. The E. coli FtsZ(L178E) structures both crystallized as straight filaments with subunits in the R conformation. These high-resolution structures can be employed to facilitate experimental cell-division studies and their interpretation in E. coli .

protofilaments↗

AlphaFold -assisted structure determination of a bacterial protein of unknown function using X-ray and electron crystallography

Macromolecular crystallography generally requires the recovery of missing phase information from diffraction data to reconstruct an electron-density map of the crystallized molecule. Most recent structures have been solved using molecular replacement as a phasing method, requiring an a priori structure that is closely related to the target protein to serve as a search model; when no such search model exists, molecular replacement is not possible. New advances in computational machine-learning methods, however, have resulted in major advances in protein structure predictions from sequence information. Methods that generate predicted structural models of sufficient accuracy provide a powerful approach to molecular replacement. Taking advantage of these advances, AlphaFold predictions were applied to enable structure determination of a bacterial protein of unknown function (UniProtKB Q63NT7, NCBI locus BPSS0212) based on diffraction data that had evaded phasing attempts using MIR and anomalous scattering methods. Using both X-ray and micro-electron (microED) diffraction data, it was possible to solve the structure of the main fragment of the protein using a predicted model of that domain as a starting point. The use of predicted structural models importantly expands the promise of electron diffraction, where structure determination relies critically on molecular replacement.

molecular replacement↗

Automated Design-for-Reliability of a Power Electronics Module

The design of a power electronics module is a multiphysics problem and involves electrical, thermal, and reliability targets and constraints. Although the electrical and thermal design consider multiple aspects such as materials, geometry, and energy losses, reliability design is often limited to the selection of the attachment materials and electrical interconnect types. In this paper, we incorporate reliability metrics in the design phase by investigating the impact of package geometry on the thermomechanical behavior of the die-attachment material. To this end, we conducted thermal and power cycling simulations of a commercial six-pack power module with silicon carbide devices to compute junction temperature and strain energy density per cycle, respectively. We performed multiple simulations with different geometric dimensions and established a correlation between input features and output variables using subspace-based dimension reduction. The machine learning-based dimension reduction method serves as a surrogate model, which can be employed to identify the optimal module design from a thermal and reliability standpoint.

design-for-reliability↗

Scalable Risk Assessment of Rare Events in Power Systems With Uncertain Wind Generation and Loads

Risk assessment of rare events has become increasingly important in power system planning and operation with the increasing integration of renewable energy and the presence of system uncertainties. However, quantifying the risk posed by rare events via the traditional method, i.e., Monte Carlo sampling (MCS), incurs substantial computational expense stemming from the vast ensemble of power flow simulations. To accelerate the assessment, this paper proposes a Deep Neural Network (DNN)-kernelized vector-valued Gaussian Process (VVGP) approach with excellent computational efficiency while maintaining high accuracy. Consequently, serving as a surrogate model for the power flow solver, the DNN-kernelized VVGP enables significantly faster but accurate risk assessment compared to the power flow solver. The developed surrogate model evaluates low-order N - k events that contain more than 90% instances by adeptly capturing the topological features while the high-order N - k events are assessed via a power flow solver, thereby striking a balance between computational efficiency and uncertainty quantification accuracy. Moreover, the model incorporates a Support Vector Machine (SVM) classifier to resample concerning low-probability tail events to counteract the biases potentially introduced during the DNN-kernelized VVGP evaluations. Simulations conducted on the modified IEEE 24-bus, 118-bus, and European 1354-bus systems demonstrate that the proposed method maintains the accuracy benchmark set by MCS while significantly reducing computational demands in large-scale power systems as compared to other state-of-the-art methods.

17 WIND ENERGY↗

Multi-Segment Decentralized Control Strategies for Renewables-Rich Microgrids in Extreme Conditions

Microgrids provide a promising approach to accommodating various distributed energy resources (DERs), while requiring significant communication infrastructures that may be affected by extreme conditions such as natural disasters and cyber-attacks. In this paper, a fully decentralized control strategy without the need for communication is proposed for islanded microgrids with high renewables penetration. First, special multi-segment power/frequency characteristic curves are designed, so that different DERs can be automatically coordinated in a prioritized manner such as renewables first to maintain power balance while DER frequencies are regulated at their reference values. Second, piecewise linear served load versus frequency models are designed to prioritize loads according to their significance, so that only noncritical loads will be curtailed as needed while critical loads are supplied without any interruptions during power deficiency. The proposed strategy can effectively deal with various normal and extreme system conditions including 100% renewables penetration, loads and renewables variations, power deficiencies requiring load curtailments, disconnection of existing DERs, connection of new DERs as well as network sectionalization and reconfiguration. As a result, the proposed control strategy is validated in the real-time digital simulator (RTDS) model of the IIT Campus Microgrid to demonstrate its effectiveness in enhancing the resiliency of renewables-rich microgrids in extreme conditions.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Differential early–life survival underlies the adaptive significance of temperature–dependent sex determination in a long–lived reptile

1. Many ectotherms rely on temperature cues experienced during development to determine offspring sex. The first descriptions of temperature-dependent sex determination (TSD) were made over 50 years ago, yet an understanding of its adaptive significance remains elusive, especially in long-lived taxa. 2. One novel hypothesis predicts that TSD should be evolutionarily favoured when two criteria are met—(a) incubation temperature influences annual juvenile survival and (b) sexes mature at different ages. Under these conditions, a sex-dependent effect of incubation temperature on offspring fitness arises through differences in age at sexual maturity, with the sex that matures later benefiting disproportionately from temperatures that promote juvenile survival. 3. The American alligator (Alligator mississippiensis) serves as an insightful model in which to test this hypothesis, as males begin reproducing nearly a decade after females. Here, through a combination of artificial incubation experiments and mark-recapture approaches, we test the specific predictions of the survival-to-maturity hypothesis for the adaptive value of TSD by disentangling the effects of incubation temperature and sex on annual survival of alligator hatchlings across two geographically distinct sites. 4. Hatchlings incubated at male-promoting temperatures (MPTs) consistently exhibited higher survival compared to those incubated at female-promoting temperatures. This pattern appears independent of hatchling sex, as females produced from hormone manipulation at MPT exhibit similar survival to their male counterparts. 5. Additional experiments show that incubation temperature may affect early-life survival primarily by affecting the efficiency with which maternally transferred energy resources are used during development. 6. Results from this study provide the first explicit empirical support for the adaptive value of TSD in a crocodilian and point to developmental energetics as a potential unifying mechanism underlying persistent survival consequences of incubation temperature.

59 BASIC BIOLOGICAL SCIENCES↗

hypredrive: high-level interface for solving linear systems with hypre

This software introduces a high-level interface designed to simplify solving linear systems using hypre, a renowned library for such computational challenges. It is crafted to be accessible and user-friendly, making the powerful capabilities of hypre available to a broader audience without requiring in-depth technical knowledge. The interface is characterized by its use of YAML for input, a format celebrated for its structured yet straightforward readability. This choice ensures that users can easily configure the software to meet their specific needs. Additionally, the software boasts an intuitive API that encapsulates hypre's functionalities, making it easier for users to interact with the process of solving linear systems. It is particularly beneficial for prototyping, offering a quick and efficient means to test various solver and preconditioner configurations. Furthermore, the software allows for the creation of an offline testing framework in which predefined linear systems are read from files and benchmarked with user-defined solution strategies. This makes it an invaluable tool for developers and researchers exploring and validating their computational models. Overall, the software serves as a bridge, bringing the advanced computational capabilities of hypre closer to users who may need more specialized technical expertise, thereby facilitating innovation and exploration in the field of numerical linear algebra.

Paludetto Magri, Victor↗

BASS

SAND2026-17001O BASS implements Bayesian Adaptive Spline Surfaces in MATLAB and serves as a surrogate model for regression applications. 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.

Tucker, J. Derek [Sandia National Lab. (SNL-CA), L↗

Plastome evolution in annual Brachypodium species reveals widespread heteroplasmy and chloroplast capture, lineage-specific codon usage bias, and low positive selection

Comparative genomics and plastome phylogenomics have advanced significantly in recent years, highlighting the diversity, possible admixture, and non-neutral evolution of the predominantly considered non-recombinant chloroplast genomes in angiosperms. The grass genus Brachypodium serves as a powerful model for studying evolutionary processes in monocots. We analyzed 287 plastomes across the native circum-Mediterranean range of the three annual Brachypodium species ( B. distachyon, B. stacei, B. hybridum ), focusing on their structural variation, selection patterns and phylogenomic relationships. Our analyses confirmed the differentiation of the S and D plastomes, inherited respectively from the diploid progenitor species B. stacei and B. distachyon . We identified novel structural rearrangements and indels, and unique repeat motifs, along with widespread heteroplasmy, particularly in ancestral B. hybridum -D plastotypes. SNP diversity varied among plastotypes, reflecting population dynamics and evolutionary histories, with B. hybridum -D plastotypes showing the highest normalized diversity and B. hybridum -S the lowest. Positive selection was detected in 29 plastid genes by Tajima’s neutrality test, and in nine genes by site and branch-site evolutionary models, including matK, ndhF, rbcL, and rpoC2. Phylogenomic analyses revealed well-supported clades corresponding to the S and D plastome lineages, with frequent chloroplast capture events and long-distance dispersals shaping their evolutionary trajectories.

allopolyploidy↗

Tribal Revegetation Project Final Project Report: 92-Acre Area, Area 5 Radioactive Waste Management Complex, Nevada National Security Site, Nevada

Nuwu (Southern Paiute), Newe (Western Shoshone), and Nuumu (Owens Valley Paiute) are linguistically related, Numic-speaking peoples who are part of the broader Uto-Aztecan language group. Numic peoples view the land as a holistic, living, sentient being with feelings and purpose. The land is personified with human characteristics and it needs to be experienced to be understood through “learning by doing.” Numic peoples do not support ground disturbing activities within their ancestral lands, including activities tied to the storage of low-level radioactive waste or classified materials on the NNSS, which they view as culturally inappropriate. These deep-rooted ancestral connections are the impetus for reinforcing Numic responsibility for healing disturbed areas by integrating respect and patience with consistent Tribal interaction. Tribal Ecological Knowledge (TEK) is the science of describing Tribal approaches for understanding natural resources. Numic TEK is embedded in traditional teachings learned incrementally over time though experience and it evolves through lessons learned and responses to environmental changes over millennia. Therefore, TEK can broaden and enhance Western scientific knowledge associated with revegetation, especially in highly disturbed areas. The project blended TEK with Western scientific ecological methods to create a vegetative cover within test plots on the 92-Acre Area located at the Radioactive Waste Management Complex (RWMC) located in Area 5 on the Nevada National Security Site (NNSS). The vegetated test plots were systematically created for the Department of Energy (DOE) in tandem with the existing Federal Facilities Agreement and Consent Order (FFACO) with the Nevada Department of Environmental Protection (NDEP). Three previous contractor-lead attempts at revegetation, one targeting full cover revegetation and two targeting test plot revegetation, did not achieve the anticipated results at this location. When presented to the 16 American Indian Tribal nations and affiliated groups with cultural and historical ties to the NNSS, the group appointed a Tribal Revegetation Committee (TRC) that included six expert Tribal knowledge holders to collaborate with an ethnoecologist/cultural anthropologist and two biologists. Project design, planning, seed and outplant selection, spiritual land preparation, and methodology were guided by the TRC and an ethnoecologist/cultural anthropologist from Portland State University (PSU) and biologists from Desert Research Institute (DRI). Using TEK, the TRC recommended a specific seed mixture that contained nine native plant species and three species of outplants. The revegetation effort included preparing and planting thirty 10 m × 10 m (32.8 ft × 32.8 ft) seeded plots, twelve of which also included outplants; and eight 10 m × 100 m (32.8 ft × 328 ft) plots that only received outplants, all atop a waste cell cover. The TRC and the project team creatively adapted TEK with Western scientific methods so that the planned revegetation efforts could occur within the safety and security parameters of the RWMC. Test plots were subjected to one of five soil treatments with varying combinations of straw or mulch applications, soil amendment, and/or outplant planting and one of two watering treatments (watered or unwatered). Planting was divided into two events: one in the fall season and another during the subsequent spring season based on TEK and a corresponding recommendation from the TRC. Monitoring and spiritual management was conducted by the TRC to evaluate plant progress on a monthly basis (in conjunction with the biologist and anthropologist) during each respective growing season for a period of three years after planting. This approach allowed Tribal members the opportunity to conduct traditional blessings and other culturally appropriate activities to restore balance to the land in accordance with Tribal protocols. Following TEK-guided methods, successful plant establishment from seed stock and outplants was observed in many plots. Overall, plots planted in the spring, as recommended by the TRC, showed higher rates of outplant survival and native seedling emergence than those planted in the fall. This finding is significant because it is contrary to the original guidance and previous approaches provided for planting in this region. The TRC believes the frequent co-occurrence of native seedlings near surviving outplants indicates an important symbiotic relationship understood by Tribal communities and overlooked by others. Watered outplants displayed much higher survivability than unwatered plants, even after watering was reduced after the plants were established. Soil amendments and mulch created higher densities of native plants from seed. Many native seedlings showed significant delays in germination, which is considered a normal adaptation to desert climates. Some native plants did not germinate until the third growing year, whereas others germinated during the first growing year, which demonstrates the complexity of the desert environment. Evidence of native insects, reptiles, mammals, and birds, as well as native plants that were not part of the planted species, were noted and considered culturally significant. Despite the presence of non-native plants, native outplants continued to thrive and the incidence of native plant germination from seed increased over time. These successful revegetation results where previous efforts were unsuccessful reinforce the importance of integrating regionally appropriate, TEK-guided methodology with Western science to achieve positive results and the necessity of integrating Tribal involvement in all stages of the revegetation effort. Expanded approaches coupled with Tribal knowledge and tools from Western science addressed a complex problem tied to revegetating atop a low-level radioactive waste cell. The level of Tribal participation serves as a progressive model for building collaborative relationships and addressing ecological challenges on the NNSS.

54 ENVIRONMENTAL SCIENCES↗

Early Career Researcher Support for Foundations of Molecular Modeling and Simulation Conference

This project enabled 14 early career researchers, including graduate students and postdocs, to attend the 8th triennial conference on Foundations of Molecular Modeling and Simulation (FOMMS 2022), which took place in Delavan, WI (Lake Geneva area), from July 17 to 21, 2022. Molecular-level modeling and simulation, which serve as critical tools for advancing science and engineering in a myriad of applications, were at the forefront of discussions. These ranged from the design of new materials for various energy applications to insights into the interaction between drug molecules and protein receptors within the body.

97 MATHEMATICS AND COMPUTING↗

National Energy Water Treatment & Speciation (NEWTS): A Water & Critical Mineral Database and Dashboard

The scarcity of water resources, the need for beneficial water reuse, and the challenges of wastewater treatment are becoming increasingly pressing in economic, social, and environmental domains. Addressing these concerns requires effective treatment strategies to manage wastewater streams and tackle environmental and economic issues. Furthermore, the recovery of critical minerals from the waste streams associated with energy production holds the promise of offsetting treatment costs and securing local sources of valuable minerals. However, relevant data on these waste streams are dispersed and challenging to locate. The process of ingesting such data into modeling software often involves multiple steps, requiring data restructuring to meet software-input requirements. The non-standardized reporting of water data makes data aggregation and reformatting a time-consuming process. Additionally, essential attributes necessary for modeling water treatment and mineral scale formation are frequently missing. Moreover, data gaps vary depending on the region of interest. Consequently, there is a pressing need for high-quality energy-water composition data that can be easily imported into water chemistry modeling software. To address this need, the National Energy Technology Laboratory has created the National Energy Water Treatment and Speciation (NEWTS) Database and Dashboard—a free online tool catering to community leaders and water researchers. NEWTS facilitates a comprehensive understanding of the composition of energy-related wastewater streams in the United States. The datasets provide detailed concentrations and speciation of major and minor aqueous compounds in energy-related wastewater streams, including power plant leachate, acid mine drainage, brackish water, and oil and gas produced water across the United States. Many of the aqueous species are critical minerals (Li, REEs) in high demand to modernize the world’s energy infrastructure. Many of the datasets also contain volumetric flow-rates needed to model the treatment and reuse scenarios in advanced aqueous chemistry software programs. The NEWTS Database and Dashboard offer public access to hitherto challenging-to-access datasets, presented in a standardized format that is tailored for easy input into aqueous chemistry modeling software. By performing the work needed to transform dispersed, disparate data sources into unified, model-ready datasets, NEWTS serves as an essential resource in advancing water treatment research and sustainable water resource management.

produced water management↗

Multi-scale models of whole cells: progress and challenges

Whole-cell modeling is “the ultimate goal” of computational systems biology and “a grand challenge for 21st century”. These complex, highly detailed models account for the activity of every molecule in a cell and serve as comprehensive knowledgebases for the modeled system. Their scope and utility far surpass those of other systems models. In fact, whole-cell models (WCMs) are an amalgam of several types of “system” models. The models are simulated using a hybrid modeling method where the appropriate mathematical methods for each biological process are used to simulate their behavior. Given the complexity of the models, the process of developing and curating these models is labor-intensive and to date only a handful of these models have been developed. While whole-cell models provide valuable and novel biological insights, and to date have identified some novel biological phenomena, their most important contribution has been to highlight the discrepancy between available data and observations that are used for the parametrization and validation of complex biological models. Another realization has been that current whole-cell modeling simulators are slow and to run models that mimic more complex (e.g., multi-cellular) biosystems, those need to be executed in an accelerated fashion on high-performance computing platforms. In this manuscript, we review the progress of whole-cell modeling to date and discuss some of the ways that they can be improved.

59 BASIC BIOLOGICAL SCIENCES↗

Mechanical Properties of a Solvated Biomolecule: RGD (1FUV) Peptide

The mechanical properties of proteins/peptides play an essential role in their functionalities and implications, as well as their structure and dynamic properties. Understanding mechanical properties is pivotal to our knowledge of protein folding and the molecular basis of diverse cellular processes. Herein, we present a computational approach using ab initio quantum mechanical calculations to determine the mechanical properties—such as bulk modulus, shear modulus, Young’s modulus, and Poisson’s ratio—of a solvated Arg-Gly-Asp (RGD) peptide model. Since this peptide serves as the RGD-directed integrin recognition site and may participate in cellular adhesion, it is considered a promising small peptide for medicinal applications. This successful approach paves the way for investigating larger and more complex biomolecules.

Biochemistry & Molecular Biology↗

Toward Complete Characterization: Prospects for Directly Imaging Transiting Exoplanets

High-contrast direct imaging of exoplanets can provide many important observables, including measurements of the orbit, spectra that probe the lower layers of the atmosphere, and phase variations of the planet, but cannot directly measure planet radius or mass. Our future understanding of directly imaged exoplanets will therefore rely on extrapolated models of planetary atmospheres and bulk composition, which need robust calibration. We estimate the population of extrasolar planets that could serve as calibrators for these models. Critically, this population of “standard planets” must be accessible to both direct imaging and the transit method, allowing for radius measurement. We show that the search volume of a direct imaging mission eventually overcomes the transit probability falloff with semimajor axis, so that as long as cold planets are not exceedingly rare, the population of transiting planets and directly imageable planets overlaps. Using current extrapolations of Kepler occurrence rates, we estimate that ∼8 standard planets could be characterized shortward of 800 nm with an ambitious future direct imaging mission like LUVOIR-A and several dozen could be detected at the V band. We show the design space that would expand the sample size and discuss the extent to which ground- and space-based surveys could detect this small but crucial population of planets.

79 ASTRONOMY AND ASTROPHYSICS↗

Global seamless tidal simulation using a 3D unstructured-grid model (SCHISM v5.10.0)

We present a new 3D unstructured-grid global ocean model to study both tidal and nontidal processes, with a focus on the total water elevation. Unlike existing global ocean models, the new model resolves estuaries and rivers down to ~8 m without the need for grid nesting. The model is validated with both satellite and in situ observations for elevation, temperature, and salinity. Tidal elevation solutions have a mean complex root-mean-square error (RMSE) of 4.2 cm for M2 and 5.4 cm for all five major constituents in the deep ocean. The RMSEs for the other four constituents, S2, N2, K1, and O1, are, respectively, 2.05, 0.93, 2.08, and 1.34 cm). The nontidal residual assessed by a tide gauge dataset (GESLA) has a mean RMSE of 7 cm. For the first time ever, we demonstrate the potential for seamless simulation on a single mesh from the global ocean into several estuaries along the US West Coast. The model is able to accurately capture the total elevation, even at some upstream stations. The model can therefore potentially serve as the backbone of a global tide surge and compound flooding forecasting framework.

54 ENVIRONMENTAL SCIENCES↗

Scientific Instrument Package for the large space telescope (SIP)

The feasibility of a scientific instrument package (SIP) that will satisfy the requirements of the large space telescope was established. A reference configuration serving as a study model and data which will aid in the trade-off studies leading to the final design configuration are reported.

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