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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 541 records · Page 30

Enhanced Hydrogen Evolution Catalysis of Pentlandite due to the Increases in Coordination Number and Sulfur Vacancy during Cubic‐Hexagonal Phase Transition

Abstract The search for new phases is an important direction in materials science. The phase transition of sulfides results in significant changes in catalytic performance, such as MoS 2 and WS 2 . Cubic pentlandite [cPn, (Fe, Ni) 9 S 8 ] can be a functional material in batteries, solar cells, and catalytic fields. However, no report about the material properties of other phases of pentlandite exists. In this study, the unit‐cell parameters of a new phase of pentlandite, sulfur‐vacancy enriched hexagonal pentlandite (hPn), and the phase boundary between cPn and hPn are determined for the first time. Compared to cPn, the hPn shows a high coordination number, more sulfur vacancies, and high conductivity, which result in significantly higher hydrogen evolution performance of hPn than that of cPn and make the non‐nano rock catalyst hPn superior to other most known nanosulfide catalysts. The increase of sulfur vacancies during phase transition provides a new approach to designing functional materials.

Chemistry↗

Enhancing detection of topological order by local error correction

The exploration of topologically-ordered states of matter is a long-standing goal at the interface of several subfields of the physical sciences. Such states feature intriguing physical properties such as long-range entanglement, emergent gauge fields and non-local correlations, and can aid in realization of scalable fault-tolerant quantum computation. However, these same features also make creation, detection, and characterization of topologically-ordered states particularly challenging. Motivated by recent experimental demonstrations, we introduce a paradigm for quantifying topological states—locally error-corrected decoration (LED)—by combining methods of error correction with ideas of renormalization-group flow. Our approach allows for efficient and robust identification of topological order, and is applicable in the presence of incoherent noise sources, making it particularly suitable for realistic experiments. We demonstrate the power of LED using numerical simulations of the toric code under a variety of perturbations. We subsequently apply it to an experimental realization, providing new insights into a quantum spin liquid created on a Rydberg-atom simulator. Finally, we extend LED to generic topological phases, including those with non-abelian order.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DAKOTA (Design Analysis Kit for Optimization and Terascale) v.6.14

Sandia's Dakota software supports science and engineering transformation through advanced exploration of simulations. Specifically, Dakota manages and analyzes ensembles of simulations to provide broader and deeper perspective for analysts and decision makers. This enables them to: (1) enhance understanding of risk, (2) improve products, and (3) assess simulation credibility. In its simplest mode, Dakota can automate typical parameter variation studies through a generic interface to a computational model. Dakota also delivers advanced parametric analysis techniques enabling design exploration, optimization, model calibration, risk analysis, and quantification of margins and uncertainty with such models. It directly supports verification and validation activities. The algorithms implemented in Dakota aim to address challenges in performing these analyses with complex science and engineering models from desktop to high performance computers. 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 SAND2021-10468 O

Adams, BrianM.↗

DAKOTA (Design Analysis Kit for Optimization and Terascale) v.6.16

Sandia's Dakota software supports science and engineering transformation through advanced exploration of simulations. Specifically, Dakota manages and analyzes ensembles of simulations to provide broader and deeper perspective for analysts and decision makers. This enables them to: (1) enhance understanding of risk, (2) improve products, and (3) assess simulation credibility. In its simplest mode, Dakota can automate typical parameter variation studies through a generic interface to a computational model. Dakota also delivers advanced parametric analysis techniques enabling design exploration, optimization, model calibration, risk analysis, and quantification of margins and uncertainty with such models. It directly supports verification and validation activities. The algorithms implemented in Dakota aim to address challenges in performing these analyses with complex science and engineering models from desktop to high performance computers. 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 SAND2021-10468 O

Adams, BrianM.↗

Enhancing Radionuclide Production Capabilities at the Duke University Medical Center Cyclotron with a Focus on Astatine-211

Radionuclides play an important role in a diverse array of fields including physics, chemistry, agriculture, materials science, national security, medical research and patient care. Establishing a reliable domestic supply of key radionuclides is critical to our national competitiveness in these areas. Regarding medical applications, targeted alpha-particle therapy (TAT) has become of great interest to basic researchers and clinicians alike and is emerging as a valuable and cost-effective approach for cancer treatment. Unfortunately, progress in TAT, particularly with regard to its clinical translation, has been severely hampered by the limited availability of the most promising radionuclides at a reasonable cost, and with appropriate chemical and radiochemical purity. In this project, we have attempted to address this problem by focusing on production of the 7.2-h half-life α-particle emitter, 211 At, which has long been considered to be one of the most promising radionuclides for TAT. We note that he critical importance of improving the supply of 211 At in the United States was noted in the Funding Opportunity Announcement related to this project. At Duke University, we have a CS-30 cyclotron that is one of the few accelerators in the United States that has an alpha-particle beam that has enough energy to make useful quantities of 211 At. With this cyclotron, we have been able to produce more 211 At than anywhere else in the world because of our unique internal cyclotron target system. However, the CS-30 cyclotron is nearly 40 years old and was no longer reliable. In addition, its operation required considerable skill, largely because it had analog control systems, and vital parts including old-fashioned power supplies, were becoming unavailable. For these reasons, the current project was undertaken to evaluate all the subsystems of the CS-30 cyclotron and replace, repair, and update them. With help from our consultant, Ionetix, this has now been accomplished. We believe that because of this work, the CS-30 can reliably supply 211 At for basic research and clinical trials both at Duke and beyond.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

The Effect of Tropical Pacific Air‐Sea Coupling on the Rainfall Response to Quadrupled CO 2 Forcing

We perform quadrupled CO 2 climate simulations with the Community Earth System Model version 1 (CESM1) to study how air-sea coupling affects the response of tropical rainfall under global warming. We use a hierarchy of ocean models to separate the effects of seasonal mixed-layer entrainment, wind-driven Ekman flows directed perpendicular to the wind, and the near-equator frictional flows directed in the same direction as the wind. We show that the Pacific Ocean's enhanced equatorial warming pattern (EEW) and equatorward ITCZ contraction observed in previous climate simulations emerge when the ocean model includes wind-driven Ekman and frictional flows. Furthermore, the near-equator frictional flow contributes more than half of the heat convergence in the equatorial Pacific Ocean. Finally, we show that although Ekman flow and near-equator frictional flow can both result in EEW, their coupled interactions with the Hadley circulation lead to opposite feedbacks on EEW's strength.

54 ENVIRONMENTAL SCIENCES↗

Second Report of the Nuclear Data Subcommittee of the Nuclear Science Advisory Committee

The central importance of the nuclear data curated by the US Nuclear Data Program (USNDP) for clean energy generation, national security, nonproliferation, medical applications, and space exploration as well as basic science was described in a prior report issued by the DOE/NSF Nuclear Science Advisory Committee subcommittee on Nuclear Data (NSAC-ND) in September 2022. In this report, we present a set of fourteen (14) recommendations that will enhance and advance DOE-NP's stewardship of nuclear data. The first three recommendations focus on the existing core USNDP capabilities, namely: 1) Support the nuclear structure evaluation workforce to improve the currency, consistency, and accessibility of the Evaluated Nuclear Structure Data File (ENSDF); 2) Enhance nuclear reaction evaluation within the USNDP in support of the Evaluated Nuclear Data File (ENDF) through expansion of the workforce and integration of high-performance computing, automation, and machine learning and; 3) Continue atomic mass evaluation in support AME and NUBASE databases. This is followed by eight (8) recommendations representing new cross-cutting initiatives involving both measurement and evaluation to address outstanding nuclear data needs. These new initiatives require a highly trained, diverse workforce that includes personnel with expertise from both inside and outside the nuclear physics community from which evaluators have traditionally been recruited. As such, many of these initiatives are accomplished via a Topical Nuclear Data Collaborations (TNDC). A TNDC is made up of domestic and international stakeholders, subject matter and nuclear data experts, and nuclear data evaluators and features a workforce development plan to ensure that nuclear data evaluators maintain currency in the relevant applications and are seen as equity partners in the endeavor. These include: 1) Establish a coordinated effort to improve evaluation and modeling in nuclear astrophysics for stellar dynamics, multi-messenger astronomy and nucleosynthesis; 2) Initiate a TNDC to develop and maintain nuclear structure evaluation beyond discrete states, including nuclear level densities, photon strength functions and photonuclear data for improved reaction modeling, and exploring nuclear structure at finite temperature; 3) Create a TNDC to perform correlated fission data evaluation, including cross sections, fragment yields, v(A), v(E n ) for nuclear energy, national security, nonproliferation and basic science; 4) From a panel of subject matter experts to establish and annually update a roster of key decay data to nurture its accelerated dissemination including both measurement and evaluation for targeted high-value nuclides for national security, nonproliferation and medical applications; 5) Comprehensive, consistent neutron-induced structure and reaction data for nuclear energy, national security, nonproliferation and planetary nuclear spectroscopy; 6) Charged-particle stopping powers for detector design, space effects and ion beam therapy; 7) High-energy reactions for space exploration and medical nuclide production, and; 8) The creation of an infrastructure for open data and data preservation for use by the entire nuclear physics community. All told, these initiatives require approximately $6.5M increase in NP support of the USNDP in fiscal year 2023 dollars and would require at least 3-5 years to carry out due to the length of time needed to recruit and train new nuclear data researchers. This relatively modest investment would help ensure that the fruits of the nuclear data research carried out by DOE-NP and its collaborators would be brought to bear to address some of the most important needs of our nation and the world. To ensure effective execution of this plan, we present an overview of recruitment, training, and retention goals for the USNDP, the centerpiece of which is a mutually agreed upon code of conduct. Finally, we identify the facility and instrumentation needed to perform the recommended experimental activities. This includes a short review of target fabrication capabilities, reactors, neutron beam, light- and heavy-stable ion, gamma-ray, high-energy and radioactive ion beam facilities. Lastly, a more complete appendix of experimental facilities previously compiled is included with new input provided for 6 facilities.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Bivalent hemagglutinin and neuraminidase influenza replicon particle vaccines protect pigs against influenza a virus without causing vaccine associated enhanced respiratory disease

Alphavirus-derived RNA replicon particle (RP) vaccines represent the next generation of swine influenza A virus (IAV) vaccines, as they were shown to be safe, effective, and offer advantages over traditional vaccine platforms. IAV is a significant respiratory pathogen of swine and there is a critical need to improve current commercial swine IAV vaccine platforms. Adjuvanted whole inactivated virus (WIV) IAV swine vaccines provide limited heterologous protection and may lead to vaccine-associated enhanced respiratory disease (VAERD). This study investigated the ability of RP IAV hemagglutinin (HA) vaccines to avoid VAERD and evaluated experimental multivalent HA and neuraminidase (NA) RP vaccines. RP vaccines were formulated with HA or NA heterologous or homologous to the challenge virus in monovalent HA or HA and NA bivalent combinations (HA/NA bivalent). Pigs were vaccinated with an HA RP, HA/NA bivalent RP, or heterologous HA WIV, followed by IAV challenge and necropsy 5 days post infection. RP vaccines provided homologous protection from challenge and induced robust peripheral and local antibody responses. The RP vaccine did not induce VAERD after challenge with a virus containing the heterologous HA, in contrast to the traditional WIV vaccine. The HA monovalent and HA/NA bivalent RP vaccines showed superior protection compared to traditional WIV. Additionally, the RP platform allows greater flexibility to adjust HA and NA content to reflect circulating IAV in swine antigenic diversity.

60 APPLIED LIFE SCIENCES↗

Robotics for HVAC applications: A critical review and future perspectives

Recent advances in artificial intelligence (AI), enhanced computational capabilities, and innovations in sensors and hardware have driven the increasing development and application of robots in heating, ventilation, and air conditioning (HVAC) systems. We selected and reviewed 101 studies published between 2005 and 2025, sourced from IEEE Xplore, Scopus, Web of Science, and the ACM Digital Library. To analyze these works, we developed a five-dimensional analytical framework (morphology, sensing, navigation, task execution, and system integration), inspired by the Springer Handbook of Robotics and tailored specifically for robotic applications in HVAC. Based on the reviewed studies, six distinct tasks spanning the entire HVAC lifecycle have been identified. Among the six tasks, inspection and maintenance dominate (59 %), followed by indoor monitoring and auditing (21 %), whereas leakage detection, comfort support, and installation/retrofit remain less explored. To address the identified gaps, this review proposes future research directions including investigating robot-aware HVAC design principles, developing multimodal HVAC sensing and data fusion techniques, enhancing robot training and hardware capabilities, and expanding robotic applications beyond Maintenance and Operations (M&O). The findings from this review inform future robotics research for HVAC applications and ultimately enhance system affordability, energy efficiency, resilience or reliability, and occupant environmental comfort. Moreover, it seeks to inspire researchers to explore the intersections of robotics, computer science, building science, and HVAC engineering fostering advancements in this multidisciplinary field.

AI↗

Origin of Electrochemical Activation Leading to Enhanced Cycling Stability of Li‐ and Mn‐Rich Cathodes

Electrochemical activation is a critical step for optimal functioning of Li- and Mn-rich (LMR) cathodes, yet the underlying mechanism for such activation remains elusive. Here, by using scanning/transmission electron microscopy (S/TEM) combined with the associated energy-dispersive x-ray spectroscopy (EDS) and electron energy-loss spectroscopy (EELS), we decipher the origin of the activation enhanced electrochemical properties. We reveal that activation induces the formation of a spinel-like phase within the C2/m domains of the LMR cathode, where the transition-metal ions partially occupy both the tetrahedral (8a) and octahedral (16c) sites of the $Fd\bar{3}m$ spinel lattice, distinguishing the spinel-like phase from the conventional high-voltage spinel. Systematic varying the cycling voltage reveals a critical activation voltage above which this spinel-like phase forms, while lower voltages preserve the layered bulk structure. As the spinel-like phase is a stable structure for electrochemical cycling, the present findings provide direct mechanistic insight into the voltage-dependent activation process and explain how the C2/m to spinel-like transformation upon activation contributes to the electrochemical performance of LMR cathodes, providing guidance for the rational design of Li-rich cathodes with enhanced cycling durability.

Li-rich and Mn-rich cathode↗

Hydraulic redistribution supplies a major water subsidy and improves water status of understory species in a longleaf pine ecosystem

Hydraulic redistribution (HR) is a common phenomenon in water-limited ecosystems; however, it remains unclear how the volume of water transported via HR compares to other components of the hydrologic budget and how HR influences water availability for understory plant communities. In this study, we investigate the absolute and relative magnitude of HR on a forest water budget and identify potential impacts of this water subsidy to understory plant communities. We scaled tree-level estimates of transpiration and HR of three common tree species naturally occurring in a longleaf pine woodland with plot-level measurements of basal area to determine their magnitude at the stand scale. We trenched plots containing understory vegetation but devoid of mature trees and their connected roots to exclude HR subsidies to understory plant species. We analysed soil water isotopes and assessed leaf water potential (Ψ L ) in trenched and control plots to determine if HR results in mixing of water among soil strata and improves understory plant moisture status. Water inputs from HR were equivalent to >30% of total rainfall for the site during the observation period and ~40% of total tree water uptake, depending on species. A stable isotope mixing model confirmed that soil water within HR-exposed plots was more similar to groundwater, whereas soil water within trenched plots was more similar to precipitation. Exclusion of HR via trenching decreased soil moisture and pre-dawn Ψ L for all understory species. These three lines of evidence suggest that HR from overstory trees redistributes a sizable portion of water from deeper to shallower soil profiles and that this water subsidy enhances understory plant water status.

54 ENVIRONMENTAL SCIENCES↗

Microstructural refinement in ultrasonically modified A356 aluminum castings

Two A356 aluminum alloys (Al-Si-Mg), one with 0.09 wt.% Fe and one with 0.91 wt.% Fe, were cast in a graphite mold with the simultaneous application of local ultrasonic intensification to refine the as-cast microstructure. Ultrasonication during casting transformed the morphology of primary Al grains from dendritic (~140-290 microns in size) to globular (~33-36 microns in size). The alloy with high Fe exhibited globular grains at distances up to 45 mm away from the ultrasound probe, while the alloy with low Fe exhibited globular grains at distances only up to 6 mm away from the ultrasound probe. Near the location of the ultrasound probe (< 2 mm away), a second non-dendritic microstructural morphology was observed with fine aluminum grains (~9-25 microns in size). This unique fine-grained morphology has not been previously reported, contains a greater concentration of Si relative to the globular microstructure, and may be a large, fully eutectic region. Ultrasonication during casting also transformed the morphology of the ß-Al 5 FeSi phase particles (which are deleterious to the strength and ductility of the alloy) in the high Fe alloy from needle-like to rectangular, which could enable the greater use of secondary Al alloys. Thermodynamic simulations conducted to calculate the solidification paths of the two alloys studied predict that the ß-Al 5 FeSi phase begins to form earlier in the alloy with high Fe. Finally, data suggest that the ß-Al 5 FeSi phase (which is more abundant in alloys with high Fe content) may enhance ultrasonically-induced grain refinement.

36 MATERIALS SCIENCE↗

Strategies for control and mitigation of efflorescence in metakaolin-based geopolymers

Efflorescence can be harmful to material performance as a consequence of microstructural changes due to leaching and carbonation of alkalis. This article identifies mechanisms of efflorescence in metakaolin-based geopolymers, and approaches to reduce free/mobile alkali cations and pore network connectivity, and hence reduce efflorescence. Mechanical, mass transport and microstructural properties are assessed in metakaolin-based geopolymer cements produced using different alkali concentrations in the alkali activator and substitution/addition of blast furnace slag, silica fume, calcium aluminate cement, silicone oil and a dispersive admixture. The most effective strategy to reduce efflorescence results from increasing Si/Al in the geopolymer gel by addition of soluble silicate, silica fume or silicone oil. Addition of calcium aluminate cement or a dispersive admixture also reduce efflorescence, but are less effective. These results confirm that efflorescence may be reduced by controlling the amount of soluble silicates and reducing free alkali cations in geopolymers, providing enhanced performance and durability.

36 MATERIALS SCIENCE↗

Effect of rice husk ash-derived activator on the structural build-up of alkali activated materials

Highlights: • Filtered and unfiltered sodium silicate solutions were synthesised from RHA. • The dissolution efficiency of RHA in NaOH solution was 76.3%. • RHA-derived activator showed a structural build-up comparable to the commercial activator in AAM pastes. • The undissolved residues in the unfiltered RHA-derived activator increased the yield stress. • Comparable compressive strength and early age gel formation were observed from both commercial and RHA-derived solutions. Waste-derived sodium silicates (SSs) were synthesised from rice husk ash (RHA) to produce alkali activated materials (AAMs) using fly ash and slag as precursors. The effects of these SSs on the structural build-up were investigated by monitoring the evolution of the viscoelasticity, ultrasonic pulse waves, setting time, and infrared spectra. Two types of RHA derived SSs (filtered SS and unfiltered SS) were prepared to investigate the effect of the undissolved residue on the hardening process. The derived SS contained a large portion of monomer silicate species. The results showed that the structural build-up mechanism was comparable between the AAMs activated by the filtered SS and a commercial SS. The unfiltered SS increased the yield stress of the paste by up to 10 times. However, the residues in the unfiltered SS had insignificant impacts on the gel formation and compressive strength when using identical SiO{sub 2}/Na{sub 2}O and Na{sub 2}O/binder ratios in the mix design.

36 MATERIALS SCIENCE↗

Formation of functionally graded steel by laser powder bed fusion via in-situ carbon doping

Additive Manufacturing (AM) enables functional integration by combining multiple components into a single part to shorten assembly time, reduce weight, and improve performance. Laser Powder Bed Fusion (LPBF) is an important AM method due to excellent spatial resolution, surface finish, and material properties without the need for extensive post-processing. Functional integration could be enhanced by spatial tuning of properties, but LPBF cannot readily vary material composition. Here, this paper addresses a method to add spatial composition control by printing small quantities of dopants via liquid carrier prior to laser fusion. The impact of carbon black suspension added to select regions of a Stainless Steel 316 L powder bed on melt pool dimension, hardness, and porosity is reported. The distribution of the carbon between the doped and plain layers and the resulting spatial variation in hardness is measured. Optical microscopy and composition analysis show that the carbon dispersed uniformly within the layer of deposition and diffused as little as 50 μm in the build direction. Keyhole conditions dramatically increase the inter-layer transport of the dopant. The added carbon increased hardness by >50 %. Porosity increased in doped regions but remained below 1.5 % for the best processing parameters. These results demonstrate that the composition of LPBF parts could be controlled in 3-dimensions using a dopant that is soluble in the melt pool. Additional work will be required to evaluate different dopant materials and optimize processing conditions for full density, but microalloying with soluble dopants appears to be a plausible solution to enhance functional integration with LPBF.

36 MATERIALS SCIENCE↗

HNRNPU promotes the progression of hepatocellular carcinoma by enhancing CDK2 transcription

Highlights: • The expression of HNRNPU is upregulated in hepatocellular carcinoma. • HNRNPU knockdown significantly inhibits HCC cell proliferation. • HNRNPU knockdown induces cell cycle arrest. • HNRNPU regulates CDK2 transcription by directly binding to the CDK2 gene locus. The nuclear matrix-associated protein Heterogeneous Nuclear Ribonucleoprotein U (HNRNPU), also known as SAF-A, is known to maintain active chromatin structure in mouse hepatocytes. However, the functional roles and molecular mechanisms of HNRNPU in the development of hepatocellular carcinoma (HCC) remain largely unknown. Herein, we found that HNRNPU was upregulated in HCC, and the proliferation of HCC cells was inhibited in vitro and in vivo upon HNRNPU knockdown. Moreover, the upregulation of HNRNPU was correlated with poor prognosis in HCC. Mechanistically, HNRNPU bound to the CDK2 gene locus, a key factor in cell cycle regulation, where it was enriched with H3K27 acetylation (H3K27ac), H3K9 acetylation (H3K9ac), and H3K4 mono-methylation (H3K4me1). Furthermore, HNRNPU knockdown reduced the levels of H3K27ac and H3K9ac at the binding site, where the levels of H3K27 tri-methylation (H3K27me3) were increased, eventually leading to the downregulation of CDK2. Collectively, our results provide a new mechanism whereby HNRNPU promotes HCC development by enhancing the transcription of CDK2.

60 APPLIED LIFE SCIENCES↗