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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 37 records · Page 2

Kondo effect and its destruction in heterobilayer transition metal dichalcogenides

Moiré structures, along with line-graph-based d -electron systems, represent a setting to realize flat bands. One form of the associated strong correlation physics is the Kondo effect. Here, we address the recently observed Kondo-driven heavy fermion state and its destruction in AB-stacked hetero-bilayer transition metal dichalcogenides, which can be controlled by the gate voltages. By studying an effective interacting Hamiltonian using the slave spin approach, we obtained a phase diagram with the total filling factor and the displacement field strength as the tunable parameters. In an extended range of the tunable displacement field, our numerical results show that the relative filling of the d orbital, which is associated with the highest moiré band from the MoTe 2 layer, is enforced to be ν d ≈ 1 by the interaction. This agrees with the experimental observation. We also argue that the observed high coherence temperature scale could be explained by the non-negligible bandwidth of the d orbital. Our results set the stage to address the amplified quantum fluctuations that the Kondo effect may produce in these structures and new regimes that the systems open up for Kondo-destruction quantum criticality. Published by the American Physical Society 2024

Xie, Fang (ORCID:000000021327767X)↗

Orbital correlations in ultrathin films of late transition metals

We develop a two-orbital Hubbard model of electron correlations in ultrathin (111)-oriented fcc films of late transition metals such as Co and Ni. Our model indicates that the Mott-Hund’s interaction results in ferromagnetic nearest-neighbor orbital correlations. Frustration associated with the mismatch between orbital and crystal symmetries prevents orbital ordering, resulting in the orbital liquid state. This state can be manifested in phenomena involving spin-orbit coupling, such as magnetic anisotropy.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Weyl semimetal in the rare-earth hexaboride family supporting a pseudonodal surface and a giant anomalous Hall effect

Rare-earth hexaborides offer a rich tapestry for exploring the interplay of topological orders, magnetism, and electron-correlation effects associated with protected quantum phenomena. Using first-principles modeling, we identify in cerium hexaboride (CeB 6 ) a topological state that harbors a pseudonodal surface (PNS) along with double-Weyl fermions. An analysis of the electronic states in the vicinity of the Fermi level reveals the presence of M z -mirror-symmetry-protected band crossings that involve itinerant (d) and localized (f) states of Ce. These band crossings are found to remain nearly gapless as one goes away from the mirror plane, driving the formation of PNS states. We also demonstrate the presence of coexisting double-Weyl fermions with chiral charges of ±2 on the C 4z rotational axis. By analyzing the Berry curvature field associated with the topological states, we predict that CeB 6 supports a giant anomalous Hall conductivity of -1840Ω -1 cm -1 in the slightly electron-doped regime, which would be larger than the values reported to date in magnetic Weyl semimetals. Our study thus indicates that CeB 6 , which combines ferromagnetic order with topological physics in a heavy-fermion matrix, would provide a promising playground for investigating topological magnetic states with giant anomalous Hall responses.

36 MATERIALS SCIENCE↗

Association of somatic mutations in BRCA2 BRC domain with chemotherapy sensitivity and survival in high grade serous ovarian cancer

Highlights: • BRCA2 BRC domain-associated mutation confers higher platinum sensitivity of HGSOC. • Somatic BRCA2 BRC domain mutation impairs BRCA2 HR in HGSOC. • BRCA2 BRC domain mutation at sites is crucial for HR repair of DNA DSB induced by platinums. • Somatic BRCA2 BRC domain missense mutations improve outcomes in patients with HGSOC. Mutations at sites crucial for the interaction between RAD51 and BRC domains impair the ability of BRCA2 homologous recombination. We aimed to clarify whether BRCA2 BRC domain-associated mutation correlates with sensibility of platinum-based chemotherapy and survival in high-grade serous ovarian cancer (HGSOC).

60 APPLIED LIFE SCIENCES↗

Nonlinear electrical transport near the metal–insulator transition in V 4 O 7 thin films

Nonlinear electrical transport associated with correlated electronic states has been widely investigated in transition-metal oxides near metal–insulator transitions. Here, in this study, we investigate nonlinear transport and threshold switching in sputter-deposited V 4 O 7 thin films grown on fused silica substrates. Temperature-dependent transport measurements show a metal–insulator transition near 240 K with negligible thermal hysteresis, defining the temperature scale that governs the nonlinear electrical response. Current–voltage measurements reveal reproducible bipolar threshold switching over a broad temperature range, with the threshold voltage decreasing systematically as the transition temperature is approached. Electrothermal finite-element simulations reproduce the measured switching characteristics and show that switching occurs when localized Joule heating drives a confined region of the device toward the transition temperature. The simulated peak local temperature at threshold lies close to the intrinsic metal–insulator transition temperature of V 4 O 7 , establishing that the nonlinear electrical response originates from electrothermal feedback acting on the strongly temperature-dependent conductivity near the transition. These results identify V 4 O 7 thin films as a model correlated-oxide system in which volatile threshold switching emerges from proximity to an extended metal–insulator transition.

25 ENERGY STORAGE↗

Report on Progress of correlation of in-situ and ex-situ data and the use of artificial intelligence to predict defects

The Transformational Challenge Reactor (TCR) program is leveraging additive manufacturing (AM) technologies to fabricate nuclear components which will be assembled into a fully functional microreactor core. Compared with traditional manufacturing technologies, AM technologies allow (1) real-time observation of the manufacturing process at a much higher resolution using in-situ monitoring technologies to capture the sensor signatures that scientifically describe each event occurring over time and space and (2) validation of the manufacturing process quality using domain-informed data analytics techniques as a potential qualification and certification methodology for the final component. This report provides an update on the program work on in-situ and ex-situ data correlation and associated data analytics results. Examples are provided to illustrate progress with respect to laser powder bed fusion (L-PBF), binder jetting, computed tomography (CT) reconstruction, and mechanical testing. Elements of the Digital Thread and data management infrastructure are discussed in the main document, and an extensive supplemental appendix is provided detailing the Digital Platform, as well as its implementation and subcomponents. In conclusion, the path forward for the next fiscal year is also discussed.

42 ENGINEERING↗

The role of the spatial heterogeneity and correlation length of surface wettability on two-phase flow in a CO 2 -water-rock system

This study characterized and modeled heterogeneous surface wettability in sandstone and investigated the role of spatial heterogeneity and correlation length of surface wettability on relative permeability in a supercritical CO 2 (scCO 2 )-brine-rock system. Understanding the role of wettability heterogeneity on relative permeability is essential to geological CO 2 sequestration, oil and gas recovery, and contaminated groundwater remediation. Although numerous studies have attempted to understand the influences of surface wettability, capillary number (Ca), and viscosity ratio, the role of the spatial variation and correlation length of surface wettability on two-phase flow in three-dimensional (3D) porous media has not been unraveled due to the challenges in the measurement and representation of realistic rock surface wettability. In this work, we conducted in-situ measurements of surface contact angle (CA) in a Bentheimer sandstone after CO 2 flooding using micro-computed tomography (micro-CT), and found that the pore-scale CA distribution on rock surfaces followed a log-normal distribution associated with a spatial correlation length. Based on the statistical information from CT scanning, a Gaussian random field was used to model CA distributions that had desired standard deviations and spatial correlation lengths, which were then adjusted within a certain range of values for sensitivity analyses to study their combined effects on the two-phase flow in the porous medium using the lattice Boltzmann (LB) method. The LB two-phase flow simulation was accelerated using hybrid, multicore parallel computing to overcome the challenges in simulating multiphase flow in a large 3D domain having 800 × 800 × 600 nodes. The simulation results showed that the surface wettability heterogeneity (i.e., standard deviation of CA) had a lesser effect on the relative permeability of the wetting fluid (water) but a more significant impact on the relative permeability of the non-wetting fluid (scCO 2 ). The Corey model was used to fit the LB-simulated relative permeability curves of water and scCO 2 and showed that the variations in the relative permeability curves for both water and scCO 2 increased as the standard deviation and spatial correlation length of CA increased. This study illustrated that the assumption of homogeneous surface wettability may cause errors in multiphase flow simulations. Furthermore, the impacts of both the standard deviation and spatial correlation length of CAs should be accounted for. This is the first study that explored the spatial correlation lengths associated with CA distributions on sandstone surfaces and comprehensively investigated the roles of both spatial variation and correlation length of CA on two-phase flow properties in 3D porous media. The optimized LB multiphase flow model was proved a powerful tool to study the interplays and combined effects of these statistical parameters, which had critical applications in numerous natural and engineering processes that involved multiphase flow in porous media.

58 GEOSCIENCES↗

The X-Ray Fundamental Plane of the Platinum Sample, the Kilonovae, and the SNe Ib/c Associated with GRBs

A large fraction of gamma-ray burst (GRB) lightcurves (LCs) show X-ray plateaus. We analyze all GRBs with known redshifts presenting plateaus observed by The Neil Gehrels Swift Observatory from its launch until 2019 August. The fundamental plane relation between the rest-frame time and X-ray luminosity at the end of the plateau emission and the peak prompt luminosity holds for all the GRB classes when selection biases and cosmological evolutions are applied. We have discovered two important findings: (1) a new class of long GRBs with good data coverage: the platinum sample; and (2) the platinum, the SNe-LGRB, and the KN-SGRB samples, yield the smallest intrinsic scatter with σ platinum , GRB-SNe = 0.22 ± 0.10 and σ KN-SGRB = 0.24 ± 0.12. The SNe-LGRBs are composed of GRBs associated spectroscopically with the SNe Ib,c, the KN-SGRBs are composed by eight GRBs associated with kilonovae or where there could have been such an association. The highest correlation coefficients are yielded for the SN-LGRB-ABC sample, which includes GRBs spectroscopically associated with SNe Ib/c or with a clear optical bump in the LC resembling the SNe Ib/c, ( ), the SN-LGRBs ( ), and the KN-SGRBs ( ) when the redshift evolution is considered. We find that these category planes are reliable candidates to use as cosmological tools. Furthermore, the distance from the gold fundamental plane is a crucial discriminant among classes. In fact, we find that the distributions of the distances of the SNe-LGRB, SNe-LGRB-ABC, KN-SGRB, and SGRB samples from the gold fundamental plane are statistically different from the distribution of the gold GRBs' distances from the gold fundamental plane with and without considering evolution cases. <

79 ASTRONOMY AND ASTROPHYSICS↗

A Data-Driven Exploration of the Impact of Renewable Energy on Inter-Area Oscillations in the U.S. Eastern Interconnection

As increasing amounts of renewable energy (RE) resources are incorporated into the bulk-power grid, power system oscillations are expected to change. This work investigates how RE generation impacts the frequency and damping ratio (DR) of two dominant inter-area modes in the U.S. Eastern Interconnection (EI) using regularly updated estimates collected over a 12-month period. Quantile regression is used to derive the correlation between operating conditions and mode properties, and a bootstrap method is used to quantify the uncertainty associated with the correlation estimates. Results show that with an increase in system load, the frequency of a mode decreases and DR increases. Evidence that increasing RE generation results in an increase in frequency and decline in DR was found for one of the two modes studied. This work shows that increasing RE levels will impact the properties of inter-area oscillations in the EI, but it does not indicate the presence of immediate threats to grid stability. The outlined approach can be used to periodically assess changing mode properties as RE levels continue to grow and flag stability concerns before they become serious reliability threats.

Inter-area oscillation, mode meters, quantile regr↗

Evaluating the potential of short-term instrument deployment to improve distributed wind resource assessment

Distributed wind projects, which are connected at the distribution level of an electricity system or in off-grid applications to serve specific or local energy needs, often rely solely on wind resource models to establish wind speed and energy generation expectations. Historically, anemometer loan programs have provided an affordable avenue for more accurate onsite wind resource assessment, and the lowering cost of lidar systems has shown similar advantages for more recent assessments. While a full 12 months of onsite wind measurement is the standard for correcting model-based long-term wind speed estimates for utility-scale wind farms, the time and capital investment involved in gathering onsite measurements must be reconciled with the energy needs and funding opportunities that drive expedient deployment of distributed wind projects. Much literature exists to quantify the performance of correcting long-term wind speed estimates with 1 or more years of observational data, but few studies explore the impacts of correcting with months-long observational periods. This study aims to answer the question of how short you can go in terms of the observational time period needed to make impactful improvements to model-based long-term wind speed estimates. Three algorithms, multivariable linear regression, adaptive regression splines, and regression trees, are evaluated for their skill at correcting long-term wind resource estimates from the European Centre for Medium-Range Weather Forecasts Reanalysis version 5 (ERA5) using months-long periods of observational data from 66 locations across the US. On average, correction with even 1 month of observations provides significant improvement over the baseline ERA5 wind speed estimates and produces median bias magnitudes and relative errors within 0.22 m s −1 and 4 percentage points of the median bias magnitudes and relative errors achieved using the standard 12 months of data for correction. However, in cases when the shortest observational periods (1 to 2 months) used for correction are not well correlated with the overlapping ERA5 reference, the resultant long-term wind speed errors are worse than those produced using ERA5 without correction. Summer months, which are characterized by weaker relative wind speeds and standard deviations for most of the evaluation sites, tend to produce the worst results for long-term correction using months-long observations. The three tested algorithms perform similarly for long-term wind speed bias; however, regression trees perform notably worse than multivariable linear regression and adaptive regression splines in terms of correlation when using 6 months or less of observational data for correction. Translating the analysis to wind energy, median relative errors in the capacity factor are on average within 10 % using 1 month of training. If the observation period used for correction is not well correlated with the reference data, however, misrepresentation of the observed capacity factor can be substantial. The risk associated with poor correlation between the observed and reference datasets decreases with increasing training period length. In the worst-correlation scenarios, the median capacity factor relative errors from using 1, 3, and 6 months are within 47 %, 26 %, and 16 %, respectively.

17 WIND ENERGY↗

Influence of strong Coulomb coupling on diffusion in atmospheric pressure plasmas

Ion diffusion in atmospheric pressure plasmas is examined and particular attention is paid to the fact that ion–ion interactions can be influenced by strong Coulomb coupling. Three regimes are identified. At low ionization fractions (x i ≲ 10 —6 ), standard weakly correlated ion-neutral interactions set the diffusion rate. At moderate ionization fractions (10 —6 ≲ x i ≲ 10 —2 ) there is a transition from ion-neutral to ion–ion collisions setting the diffusion rate. In this regime, the effect of strong Coulomb coupling in ion–ion collisions is accounted for by applying the mean force kinetic theory. Since both ion-neutral and ion–ion interactions contribute a comparable amount to the total diffusion rate, models (such as particle-in-cell or fluid) must account for both contributions. At high ionization fractions (x i ≳ 10 —2 ), strongly correlated ion–ion collisions dominate and the plasma is heated substantially by a disorder-induced heating (DIH) process associated with strong correlations. The temperature increase due to DIH strongly influences the ion diffusion rate. This effect becomes even more important, and occurs at lower ionization fractions, as the pressure increases above atmospheric pressure. In addition to ion diffusion, DIH affects the neutral gas temperature, therefore influencing the neutral diffusion rate. Model predictions are tested using molecular dynamics simulations, which included a Monte Carlo collision routine to simulate the effect of ion-neutral collisions at the lowest ionization fractions. The model and simulations show good agreement over a broad range of ionization fractions. Importantly, the results provide a model for ion diffusion, on a wide range of ionization fractions and pressures, solely considering the elastic contribution to the diffusion coefficient—as an illustration of how strong Coulomb coupling influences diffusion processes in general.

fast neutral gas heating↗

Unmasking Static Correlation Error in Hybrid Kohn–Sham Density Functional Theory

To uncover the way Hartree–Fock exchange brings static correlation error into hybrid Kohn–Sham density functional theory, we compare the potential energy curves of four diatomic molecules, namely, H 2 , F 2 , HF, and NaF, using both restricted and unrestricted Kohn–Sham theory. Here, we find that increasing the percentage of Hartree–Fock exchange significantly increases the static correlation error because Hartree–Fock exchange replaces the ability of local exchange in density functionals to account for the localization effects associated with static correlation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Probing the Quark Orbital Angular Momentum at Electron-Ion Colliders Using Exclusive π 0 Production

We propose to detect signals from quark orbital angular momentum (OAM) through exclusive π 0 production in electron- (longitudinally polarized) proton collisions. Our analysis demonstrates that the sin 2 ϕ azimuthal angular correlation between the transverse momentum of the scattered electron and the recoil proton serves as a sensitive probe of quark OAM. Additionally, we present a numerical estimate of the asymmetry associated with this correlation for the kinematics accessible at the Electron-Ion Colliders in the U.S. and China. This study aims to pave the way for the first experimental study of quark OAM in relation to the Jaffe-Manohar spin sum rule. Published by the American Physical Society 2024

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Thermodynamic modeling of double azeotropy systems

Azeotropes are boiling liquid mixtures which have identical vapor and liquid compositions. Known as polyazeotropy, azeotropic mixtures may exhibit more than one azeotrope at a given temperature or pressure. While the thermodynamic condition for azeotrope formation in vapor-liquid equilibrium is well established, thermodynamic modeling of mixtures exhibiting polyazeotropy remains challenging and prior modeling studies often failed to satisfactorily correlate the polyazeotropic behavior of associating systems. Based on the association NRTL model, this study presents successful correlation and analysis of double azeotrope formation for three diverse systems: strongly associating methanol + diethylamine binary, weakly associating ammonia + pentafluoroethane binary, and non-associating benzene + hexafluorobenzene binary systems. Furthermore, these systems exhibit polyazeotropic behavior as the temperature increases and approaches their Bancroft points.

42 ENGINEERING↗

Non-contact electrochemical evaluation of biofilms

Abstract Here, we demonstrate a non-contact technique for electrochemical evaluation of biofilms on surfaces in relation to corrosion. Electrochemical impedance spectrometry was employed, incorporating flat patterned electrodes positioned over the surfaces of aluminum and glass with and without biofilms. Signal communication from the working electrode to the counter electrode followed electric field lines passing tangentially through the biofilms. Electrochemical impedance parameters that were evaluated included complex impedance, phase angle, imaginary (out of phase) conductivity and Cole–Cole plots with a corresponding equivalent circuit. Changes in the impedance properties due to the presence of biofilms were monitored and correlated through microbiological, chemical and electrochemical assays. Impedance parameters associated with microbial activity correlated with biofilms on aluminum and glass surfaces. This technical approach provides impedance information about the biofilm without the signal traveling through the underlying conductive media or disrupting the biofilm. In this way, biological contributions to surface fouling can be evaluated with minimal contribution from the inorganic surface under the biofilm. In addition, this technique can be used to monitor biofilms on electrochemically inert surfaces as well as electrically conductive surfaces. Graphic abstract

Turick, Charles E. (ORCID:0000000307815846)↗

Gene and genome duplications have contrasting impacts on biosynthetic and flower developmental pathways in California poppy

Benzylisoquinoline alkaloids (BIAs) represent a vast group of specialized plant metabolites with diverse pharmaceutical applications, synthesized by a variety of gene families. Among the multiple plant lineages that produce BIAs, the most notable is the poppy family (Papaveraceae), with California poppy (Eschscholzia californica) emerging as a model organism. Here, we report a haplotype-resolved genome assembly, in combination with a high-density expression atlas, for California poppy. Genome analyses reveal recent diversification of BIA biosynthesis genes in poppy through localized duplications. Furthermore, we demonstrate that the degree of phylogenetic relatedness among paralogs within BIA biosynthesis-associated gene families correlates with similarities in gene expression. In contrast, gene families involved in carotenoid biosynthesis, which contributes to the intense orange petal pigmentation, are not phylogenetically clustered, and floral developmental regulators exhibit a high degree of retention of gene duplicates associated with ancient polyploidy events. These findings illustrate alternative roles for gene and genome duplications as drivers of trait evolution. Given the position of California poppy in the angiosperm phylogeny, the high-quality genomic resources generated for this work constitute a valuable resource for comparative genomic and transcriptomic analyses for poppies and flowering plants more generally.

Rössner, Le-Han [Justus-Liebig University, Giessen↗

Using mid-infrared spectroscopy to estimate soil microbial properties at the continental scale

Understanding microbial community properties is critical to improving the predictions of biogeochemical processes for enhancing soil carbon sequestration. Here, in this observational study, mid-infrared (MIR) spectroscopy and partial least squares regression was used to predict soil microbial and chemical properties from diverse ecosystems across the continental USA. Random calibration and validation demonstrated the prediction potential for soil properties using MIR spectra, with the strongest predictions for microbial respiration, followed by microbial biomass carbon and nitrogen, ß-glucosidase activity, as well as soil chemical properties including organic carbon and total nitrogen. Microbial properties were mainly positively correlated to spectral regions associated with aliphatic C-H groups and C=O stretches of polysaccharides and negatively correlated to quartz and silicate-associated regions. We conclude that MIR spectroscopy can characterize soil microbial functions and be useful for the improvement of continental-scale soil carbon modeling and prediction programs.

59 BASIC BIOLOGICAL SCIENCES↗