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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 181 records · Page 10

Acceptance dependence of factorial cumulants, long-range correlations, and the antiproton puzzle

We analyze joint factorial cumulants of protons and antiprotons in relativistic heavy-ion collisions and point out that they obey the scaling Ĉnmp,p¯∝〈Np〉n〈Np¯〉m as a function of acceptance when only long-range correlations are present in the system, such as global baryon conservation and volume fluctuations. This hypothesis can be directly tested experimentally without the need for corrections for volume fluctuations. We show that if correlations among protons and antiprotons are driven by global baryon conservation and volume fluctuations only, the equality Ĉ2p/〈Np〉2=Ĉ2p¯/〈Np¯〉2 holds for large systems created in central collisions. We point out that the experimental data of the STAR Collaboration from phase I of the Relativistic Heavy Ion Collider (RHIC) beam energy scan (BES) are approximately consistent with the scaling Ĉnmp,p¯∝〈Np〉n〈Np¯〉m, but the normalized antiproton correlations are stronger than those of protons, −Ĉ2p¯/〈Np¯〉2>−Ĉ2p/〈Np〉2. Existing theoretical baselines, based on global baryon conservation and volume fluctuations, cannot explain the data, which we refer to as the antiproton puzzle. We also discuss high-order factorial cumulants which can be measured with sufficient precision within phase II of RHIC-BES.

Bzdak, Adam↗

Coexisting paramagnetic spins and long-range magnetic order in Ba4⁢(Ru0.92⁢Ir0.08)3⁢O10

We investigate the effect of dilute Ir substitution on the magnetism of the trimer-based ruthenate Ba4⁢Ru3⁢O10 using neutron diffraction, magnetic susceptibility measurements, first-principles calculations, and atomistic simulations. Neutron diffraction shows that Ir doping preserves the zigzag antiferromagnetic structure and the ordered-moment magnitude of the parent compound, in which the moments reside exclusively on the two outer Ru(2) sites of each Ru3⁢O12 trimer, while the central Ru(1) site remains nonmagnetic. The Néel temperature is reduced from ∼105 to 84.0(1) K upon 8% Ir substitution, while magnetic susceptibility reveals a pronounced low-temperature Curie-like upturn, indicating the coexistence of paramagnetic spins with long-range antiferromagnetic order. Density-functional calculations show that Ir preferentially occupies the central Ru(1) site, which disrupts the exchange pathways of the affected Ru3⁢O12 trimer state. Atomistic simulations incorporating this paramagnetic dilution reproduce the suppressed ordering temperature and the coexistence of ordered and paramagnetic components.

Islam, Farhan [Ames Laboratory]↗

Complexity in the medium-range order of gallium as a polyvalent liquid metal

Simplicity in chemical composition does not always translate into simplicity in the structures and dynamics of liquids and solids. Some elementary liquid metals, such as gallium, show unusual behaviors in thermodynamic and transport properties as a result of their complex atomic structure and dynamics. Here, in this work, we study the real-space atomic correlation function of liquid gallium by neutron scattering. In the pair-distribution function, there exist two kinds of medium-range order (MRO), characterized by oscillations beyond the first nearest neighbors. On the other hand, the first neighbor shell shows only one kind of bond. The two types of MRO are strongly overlapping in space and fluctuating in time. We propose that they are the basis for anomalous behavior of liquid gallium. This view challenges the current view that liquid gallium consists of fluctuating metallic and insulating domains. These findings shed light on the interpretation of similar microscopic anomalies observed in other semimetallic liquids.

Hua, Chengyun [Oak Ridge National Laboratory (ORNL↗

Netload Range Cost Curves for Coordinated Transmission-Distribution Planning Under DER Growth Uncertainty

The increasing penetration of distributed energy resources (DERs) requires better coordination between transmission and distribution (T&D) planning to ensure system security and cost efficiency. However, misaligned planning horizons, computational burdens, and privacy concerns hinder effective coordination, leading to either underutilized resources caused by overinvestments or reliability risks due to underinvestment. To address this challenge, we introduce netload range cost curves (NRCCs), a novel approach for managing long-term DER growth uncertainty through T&D coordination, while preserving existing data-sharing and regulatory structures. NRCCs provide pairs of (i) peak substation netload guarantees and (ii) corresponding distribution upgrade options and costs, enabling their seamless integration into transmission planning workflows. To compute NRCCs efficiently, we develop a transmission-aware distribution network planning (TADNP), which is subsequently integrated to an iterative computation procedure. These NRCCs are then embedded into an NRCC-informed transmission planning model to enable resource-efficient coordination. We illustrate our proposed approach with a case study based on realistic distribution and transmission systems in the San Francisco Bay Area, California. Our results indicate the possibility of dramatic savings in transmission investments by incorporating the proposed NRCC-integrated T&D coordination framework.

Li, Yujia↗

Establishing reference ranges for circulating biomarkers of drug‐induced liver injury in healthy human volunteers 1

Aims The potential of mechanistic biomarkers to improve prediction of drug‐induced liver injury (DILI) and hepatic regeneration is widely acknowledged. We sought to determine reference intervals for new biomarkers of DILI and regeneration, as well as to characterize their natural variability and impact of diurnal variation. Methods Serum samples from 227 healthy volunteers were recruited as part of a cross‐sectional study; of these, 25 subjects had weekly serial sampling over 3 weeks, while 23 had intensive blood sampling over a 24h period. Alanine aminotransferase (ALT), MicroRNA‐122 (miR‐122), High Mobility Group Box‐1 (HMGB1), total Keratin‐18 (K18), caspase‐cleaved Keratin‐18 (ccK18), Glutamate Dehydrogenase (GLDH) and Macrophage Colony‐Stimulating Factor‐1 (CSF‐1) were assayed. Results Reference intervals were established for each biomarker based on the 97.5% quantile (90% CI) following the assessment of fixed effects in univariate and multivariable models. Intra‐individual variability was found to be non‐significant, and there was no significant impact of diurnal variation. Conclusion Reference intervals for novel DILI biomarkers have been described. An upper limit of a reference range might represent the most appropriate mechanism to utilize these data. These data can now be used to interpret data from exploratory clinical DILI studies and to assist their further qualification as required by regulatory authorities.

Jorgensen, Andrea L. [Department of Health Data Sc↗

Phylogeny, morphology, virulence, ecology, and host range of Ordospora pajunii (Ordosporidae), a microsporidian symbiont of Daphnia spp.

ABSTRACT The impacts of microsporidia on host individuals are frequently subtle and can be context dependent. A key example of the latter comes from a recently discovered microsporidian symbiont of Daphnia , the net impact of which was found to shift from negative to positive based on environmental context. Given this, we hypothesized low baseline virulence of the microsporidian; here, we investigated the impact of infection on hosts in controlled conditions and the absence of other stressors. We also investigated its phylogenetic position, ecology, and host range. The genetic data indicate that the symbiont is Ordospora pajunii , a newly described microsporidian parasite of Daphnia . We show that O. pajunii infection damages the gut, causing infected epithelial cells to lose microvilli and then rupture. The prevalence of this microsporidian could be high (up to 100% in the lab and 77% of adults in the field). Its overall virulence was low in most cases, but some genotypes suffered reduced survival and/or reproduction. Susceptibility and virulence were strongly host-genotype dependent. We found that North American O. pajunii were able to infect multiple Daphnia species, including the European species Daphnia longispina , as well as Ceriodaphnia spp. Given the low, often undetectable virulence of this microsporidian and potentially far-reaching consequences of infections for the host when interacting with other pathogens or food, this Daphnia–O. pajunii symbiosis emerges as a valuable system for studying the mechanisms of context-dependent shifts between mutualism and parasitism, as well as for understanding how symbionts might alter host interactions with resources. IMPORTANCE The net outcome of symbiosis depends on the costs and benefits to each partner. Those can be context dependent, driving the potential for an interaction to change between parasitism and mutualism. Understanding the baseline fitness impact in an interaction can help us understand those shifts; for an organism that is generally parasitic, it should be easier for it to become a mutualist if its baseline virulence is relatively low. Recently, a microsporidian was found to become beneficial to its Daphnia hosts in certain ecological contexts, but little was known about the symbiont (including its species identity). Here, we identify it as the microsporidium Ordospora pajunii . Despite the parasitic nature of microsporidia, we found O. pajunii to be, at most, mildly virulent; this helps explain why it can shift toward mutualism in certain ecological contexts and helps establish O. pajunii is a valuable model for investigating shifts along the mutualism-parasitism continuum.

59 BASIC BIOLOGICAL SCIENCES↗

Final Technical Report on Investigation of Short-range Ordering in Transition Metal Compounds by Diffuse Scattering

Future energy needs and sustainability require new materials with novel properties for such applications as energy production, storage and transport and microelectronics. Quantum materials with several competing interactions at the electronic level offer tremendous opportunity to discover, design and tune properties for such applications. Although it has been recognized that small deviations in atomic positions, driven by the competing electronic interactions, in crystalline materials can have significant impact on properties, it remains a challenge to accurately characterize such deviations (short-range order) due to the lack of advanced instruments and analysis tools to characterize them. This project used the powerful neutron and x-ray scattering instruments recently developed at the DOE user facilities to address this challenge. New methods and efficient analysis tools were employed to uncover the hidden ordering that is behind the unique properties of transition metal compounds. One example of hidden order revealed by this project comes from vanadium (IV) oxide (VO 2 ) and related compounds. The project found that the chemical bonds in VO 2 compete against each other, unlike most crystalline compounds where the chemical bonds cooperate to yield the ordered structure. This helps explain why different measurements yielded different, competing pictures about the nature of VO 2 , which has led to disagreement about where its physical properties come from. Another example from this project of hidden ordering comes from a class of compounds known as condensed Chevrel phases, which are superconducting compounds that are generally believed to be non-magnetic. The neutron scattering methods used in this project revealed evidence of magnetism, which usually does not coexist with superconductivity. In this case, magnetism is believed to be one part of a special type of electronic behavior that can occur in compounds that have one-dimensional bonding character.

36 MATERIALS SCIENCE↗

Unitary Thermal Energy Management for Propulsion Range Augmentation (UTEMPRA) (CRADA Final Report)

NREL will work with Delphi to develop technology that integrates the thermal management of electric drive vehicle sub-systems into a unified thermal system that reduces auxiliary loads and increases vehicle range. The ultimate goal is to create a cost-effective system which improves climate control efficiency through heat pump operation and waste heat recovery, while maintaining occupant thermal comfort and meeting powertrain thermal requirements. The technology will also aim to reduce the number of independent cooling systems required in electric drive vehicles.

33 ADVANCED PROPULSION SYSTEMS↗

Extending the operating range and safety of Li-ion batteries with new fluorinated electrolytes

Orbia Fluor and Energy Materials (formerly Koura) has successfully developed a new class of fluorinated electrolyte solvents for lithium-ion batteries. In collaboration with Silatronix and Argonne National Laboratory, the team synthesized and screened over 20 novel fluorinated compounds, optimizing formulations that significantly enhance battery performance across critical metrics such as thermal stability, fast-charging capability, and cycling life at extreme temperatures. Electrolytes with fluorinated molecules developed in this program demonstrated superior performance in 2 Ah pouch cells, achieving over 1000 fast-charge cycles with minimal capacity fade, outperforming conventional carbonate-based electrolytes. Mechanistic studies revealed that the fluorinated electrolytes promote a stable solid electrolyte interphase at the anode and reduce cathode metal dissolution, contributing to improved long-term stability. These advancements mark a significant step toward safer, more efficient batteries for applications ranging from grid storage to defense systems to electric vehicles. We gratefully acknowledge DOE’s financial support through contract DE-EE0009642.

25 ENERGY STORAGE↗

Expansion of the Direct Feed High-Level Waste Glass Composition in the High Al Range

Baseline glass compositions have been developed and demonstrated for successful immobilization of Hanford high-level waste (HLW) prepared through a pretreatment process. Recent enhanced waste glass formulations have shown promise to increase the waste loading of pretreated sludge compositions from a broader range of HLW feeds. This project proposes to increase the loading of minimally pretreated Hanford HLW in glass by expanding the existing database and glass property-composition models. Estimated direct-feed high level waste (DFHLW) compositions were generated by the Hanford Tank Operations Contractor and used by Pacific Northwest National Laboratory to determine target glass compositions. Gaps in existing data were identified including one high-priority gap in the high Al compositional region. This report summarizes the data collected during the characterization of the DFHLW High Al Glass Matrix. These glasses were intentionally designed with high aluminum concentrations (15 to 30 wt%) and a high likelihood of nepheline formation, which is known to negatively affect glass durability. Some glasses were expected to either fail or approach property constraints to fill data gaps in poorly understood regions of the compositional space due to lack of data. Out of the 50 glasses tested, 14 glasses formed nepheline, while the model predicted nepheline formation in 20 glasses. All quenched glasses met the product consistency test durability constraint; however, 8 glasses failed this constraint after undergoing the canister centerline cooling treatment. Additionally, 17 glasses did not meet the viscosity constraints, 4 failed the EC constraints, and 2 exceeded the allowable T2% for spinel crystal formation. All glasses satisfied the SO 3 solubility limit. The resulting dataset provides valuable information to improve model accuracy and reduce prediction uncertainty. These insights will ultimately support the development of more robust glass formulation strategies, enabling higher waste loadings, reducing operational risks, and expanding the processing envelope.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Feasible Actuator Range Modifier (FARM), a Tool Aiding the Solution of Unit Dispatch Problems for Advanced Energy Systems

Integrated energy systems (IESs) seek to minimize power generating costs in future power grids through the coupling of different energy technologies. To accommodate fluctuations in load demand due to the penetration of renewable energy sources, flexible operation capabilities must be fully exploited, and even power plants that are traditionally considered as base-load units need to be operated according to unconventional paradigms. Thermomechanical loads induced by frequent power adjustments can accelerate the wear and tear. If a unit is flexibly operated without respecting limits on materials, the risk of failures of expensive components will eventually increase, nullifying the additional profits ensured by flexible operation. In addition to the bounds on power variations (explicit constraints),the solution of the unit dispatch problem needs to meet the limits on the variation of key process variables, including temperature, pressure and flow rate (implicit constraints).The FARM (Feasible Actuator Range Modifier) module was developed to enable existing optimization algorithms to identify solutions to the unit dispatch problem that are both economically favorable and technologically sustainable. Thanks to the iterative dispatcher–validator scheme, FARM permits addressing all the imposed constraints without excessively increasing the computational costs. In this work, the algorithms constituting the module are described, and the performance was assessed by solving the unit dispatch problem for an IES composed of three units, i.e., balance of plant, gas turbine, and high-temperature steam electrolysis. Finally, the FARM module provides dedicated tools for visualizing the response of the constrained variables of interest during operational transients and a tool aiding the operator at making decisions. These techniques might represent the first step towards the deployment of an ecological interface design (EID) for IES units.

47 OTHER INSTRUMENTATION↗

Long-Range Allosteric Communication Modulated by Active Site Mn(II) Coordination Drives Catalysis in Xanthobacter autotrophicus Acetone Carboxylase

Acetone carboxylase (AC) from Xanthobacter autotrophicus is a 360 KDa α2β2γ2 heterohexamer that catalyzes the ATP-dependent formation of phosphorylated acetone and bicarbonate intermediates that react at Mn(II) metal active sites to form acetoacetate. Structural models of X. autotrophicus AC (XaAC) with and without nucleotides reveal that the binding and phosphorylation of the two substrates occurs ~40 Å from the Mn(II) active sites where acetoacetate is formed. Based on the crystal structures, a significant conformational change was proposed to open and close a tunnel that facilitates the passage of reaction intermediates between the sites for nucleotide binding and phosphorylation of substrates and Mn(II) sites of acetoacetate formation. We have employed electron paramagnetic resonance (EPR), kinetic assays, and hydrogen/deuterium exchange mass spectrometry (HDX-MS) of poised ligand-bound states and site-specific amino acid variants to complete an in-depth analysis of Mn(II) coordination and allosteric communication throughout the catalytic cycle. In contrast with the established paradigms for carboxylation, our analyses of XaAC suggested a carboxylate shift that couples both local and long-range structural transitions. Shifts in the coordination mode of a single carboxylic acid residue (αE89) mediate both catalysis proximal to a Mn(II) center and communication with an ATP active site in a separate subunit of a 180 kDa α2β2γ2 complex at a distance of 40 Å. This work demonstrates the power of combining structural models from X-ray crystallography with solution-phase spectroscopy and biophysical techniques to elucidate functional aspects of a multi-subunit enzyme.

Biochemistry & Molecular Biology↗

Symmetry Breaking in the Lowest-Lying Excited-State of CCl4: Valence Shell Spectroscopy in the 5.0–10.8 eV Photon Energy Range

We report absolute high-resolution vacuum ultraviolet (VUV) photoabsorption cross-sections of carbon tetrachloride (CCl4) in the photon energy range 5.0–10.8 eV (248–115 nm). The molecular spectrum and electronic structure have been comprehensively investigated together with quantum chemical calculations, providing geometries, bond lengths, vertical excitation energies and oscillator strengths. The major electronic excitations have been assigned to valence and Rydberg transitions which are also accompanied by vibrational excitation assigned to degenerate stretching, v3′t2 and degenerate deformation v4′t2 modes. The rather complex nuclear dynamics along the degenerate deformation mode, v4′t2, have been thoroughly investigated by Time-Dependent Density Functional Theory (TD-DFT) method. The relevant Jahn–Teller distortion operative within the lowest-lying electronic excited-state is shown here for the first time in order to yield a weak absorption feature at 6.156 eV. Further calculations on the potential energy curves for the singlet excited-states along the C–Cl stretching coordinate show the relevance of efficient C–Cl bond excision.

Biochemistry & Molecular Biology↗

Long-Range Azimuthal Correlation, Entanglement, and Bell Inequality Violation by Spinning Gluons at the Large Hadron Collider

We apply the recently developed concept of the nucleon energy–energy correlator (NEEC) for the gluon sector to investigate the long-range azimuthal angular correlations in proton–proton collisions at the Large Hadron Collider. The spinning gluon in these collisions will introduce substantial nonzero cos(2Φ) asymmetries in both Higgs boson and top quark pair productions, where Φ is the azimuthal angle between the forward and backward energy correlators in the NEEC observables. The genesis of the cos(2Φ) correlation lies in the intricate quantum entanglement. Owing to the substantial cos(2Φ) effect, the NEEC observable in Higgs boson and $t\bar{t}$ production emerges as a pivotal avenue for delving into quantum entanglement and scrutinizing the Bell inequality at high-energy colliders.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Long Range Plan: Dense matter theory for heavy-ion collisions and neutron stars

Since the release of the 2015 Long Range Plan in Nuclear Physics, major events have occurred that reshaped our understanding of quantum chromodynamics (QCD) and nuclear matter at large densities, in and out of equilibrium. The US nuclear community has an opportunity to capitalize on advances in astrophysical observations and nuclear experiments and engage in an interdisciplinary effort in the theory of dense baryonic matter that connects low- and high-energy nuclear physics, astrophysics, gravitational waves physics, and data science. This is a white paper prepared by a group of nuclear physicists during the 2023 LRP process.

Lovato, Alessandro↗