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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
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

A joint analysis of 3D clustering and galaxy × CMB-lensing cross-correlations with DESI DR1 galaxies

The spectroscopic data from DESI Data Release 1 (DR1) galaxies enables the analysis of 3D clustering by fitting galaxy power spectra and reconstructed correlation functions in redshift space. Given low measurements of the amplitude of structure from cosmic shear at z ∼ 1, redshift space distortions (RSD) + Baryon Acoustic Oscillation (BAO) signals from DESI galaxies combined with weak lensing can break degeneracies and provide a tight alternative constraint on the z ∼ 1 amplitude of structure. In this paper we perform joint analyses that combine full-shape + post-reconstruction information from the DESI DR1 BGS and LRG samples along with angular cross-correlations with Planck PR4 and ACT DR6 CMB lensing maps. We show that adding galaxy-lensing cross-correlations tightens clustering amplitude constraints, improving σ 8 uncertainties by 30% over RSD+BAO alone. We also include angular galaxy-galaxy and galaxy-lensing spectra using photometric samples from the DESI Legacy Survey to further improve constraints. Our headline results are σ 8 = 0.803 ± 0.017, Ω m = 0.3037 ± 0.0069, and S 8 = 0.808 ± 0.017. Given DESI's preference for higher σ 8 compared to lower values from BOSS, we perform a catalog-level comparison of LRG samples from both surveys. We test sensitivity to dark energy assumptions by relaxing our ΛCDM prior and allowing for evolving dark energy via the w 0 - w a parameterization. We find our S 8 constraints to be relatively unchanged despite a 3.5σ tension with the cosmological constant model when combining with the Union3 supernova likelihood. Finally we test general relativity (GR) by allowing the gravitational slip parameter (γ) to vary, and find γ = 1.17 ± 0.11 in mild (∼ 1.5σ) tension with the GR value of 1.0.

cosmological parameters from LSS↗
DOE OSTI2024

Galaxy bispectrum in the spherical Fourier-Bessel basis

The bispectrum, the three-point correlation in Fourier space, is a crucial statistic for studying many effects targeted by the next-generation galaxy surveys, such as primordial non-Gaussianity (PNG) and general relativistic (GR) effects on large scales. In this work we develop a formalism for the bispectrum in the spherical Fourier-Bessel (SFB) basis—a natural basis for computing correlation functions on the curved sky, as it diagonalizes the Laplacian operator in spherical coordinates. Working in the SFB basis allows for line-of-sight effects such as redshift space distortions and GR to be accounted for exactly, i.e., without having to resort to perturbative expansions to go beyond the plane-parallel approximation. Only analytic results for the SFB bispectrum exist in the literature given the intensive computations needed. We numerically calculate the SFB bispectrum for the first time, enabled by a few techniques: We implement a template decomposition of the redshift-space kernel Z 2 into Legendre polynomials, and separately treat the PNG and velocity-divergence terms. We derive an identity to integrate a product of three spherical harmonics connected by a Dirac delta function as a simple sum and use it to investigate the limit of a homogeneous and isotropic Universe. Furthermore, we present a formalism for convolving the signal with separable window functions and use a toy spherically symmetric window to demonstrate the computation and give insights into the properties of the observed bispectrum signal. While our implementation remains computationally challenging, it is a step toward a feasible full extraction of information on large scales via a SFB bispectrum analysis.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Birefringence tests of gravity with multimessenger binaries

Extensions to General Relativity (GR) allow the polarization of gravitational waves (GW) from astrophysical sources to suffer from amplitude and velocity birefringence, which respectively induce changes in the ellipticity and orientation of the polarization tensor. Here, we introduce a multi-messenger approach to test this polarization behavior of GWs during their cosmological propagation using binary sources, for which the initial polarization is determined by the inclination and orientation angles of the orbital angular momentum vector with respect to the line of sight. In particular, we use spatially resolved radio imaging of the jet from a binary neutron star (BNS) merger to constrain the orientation angle and hence the emitted polarization orientation of the GW signal at the site of the merger, and compare to that observed on Earth by GW detectors. For GW170817, using past measurements of the inclination angle, we constrain the deviation from GR due to amplitude birefringence to κ A = $-0.12^{+0.60}_ {-0.61}$, while the velocity birefringence parameter κ V remains unconstrained. The inability to constrain κ V is due to the low amplitude of GW170817 in the Virgo detector, and measurements of the polarization orientation require information from a combination of multiple detectors with different alignments. For this reason, we also mock future BNS mergers with resolved afterglow proper motion and project that κ V could be constrained to a precision of 5 rad (corresponding to an angular shift of the GW polarization of δ φV ≈ 0.2 rad for a BNS at 100 Mpc) by a future network of third-generation ground-based GW detectors such as Cosmic Explorer and the radio High Sensitivity Array. Crucially, this velocity birefringence effect cannot be constrained with dark binary mergers as it requires polarization information at the emission time, which can be provided only by electromagnetic emission.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Atacama Cosmology Telescope: DR6 gravitational lensing and SDSS BOSS cross-correlation measurement and constraints on gravity with the 𝐸 𝐺 statistic

We derive new constraints on the 𝐸 𝐺 statistic as a test of gravity, combining the cosmic microwave background (CMB) lensing map estimated from Data Release 6 (DR6) of the Atacama Cosmology Telescope with Sloan Digital Sky Survey III Baryon Oscillation Spectroscopic Survey (SDSS BOSS) CMASS and LOWZ galaxy data. We develop an analysis pipeline to measure the cross-correlation between CMB lensing maps and galaxy data, following a blinding policy and testing the approach through null and consistency checks. By testing the equivalence of the spatial and temporal gravitational potentials, the 𝐸 𝐺 statistic can distinguish Λ⁢ CDM from alternative models of gravity. We find 𝐸 𝐺 ⁡(𝑧 eff = 0.555) = 0.3⁢1$^{+0.06}_{−0.05}$ for Atacama Cosmology Telescope (ACT) and CMASS data at 68.28% confidence level, and 𝐸 𝐺 ⁡(𝑧 eff = 0.316) = 0.4⁢9$^{+0.14}_{−0.11}$ for the ACT and LOWZ. Systematic errors are estimated to be 3% and 4%, respectively. Including CMB lensing information from Planck PR4 results in 𝐸 𝐺 ⁡(𝑧 eff = 0.555) = 0.3⁢4$^{+0.05}_{−0.05}$ with CMASS and 𝐸 𝐺 ⁡(𝑧 eff = 0.316) = 0.4⁢3$^{+0.11}_{−0.09}$ with LOWZ. These are consistent with predictions for the Λ⁢ CDM model that best fits the Planck CMB anisotropy and SDSS BOSS baryon acoustic oscillations (BAO), where 𝐸$^{GR}_{𝐺⁡}$(𝑧 eff =0.555) =0.401 ± 0.005 for CMB lensing combined with CMASS and 𝐸$^{GR}_{𝐺}$⁡(𝑧 eff = 0.316) = 0.452 ± 0.005 combined with LOWZ. We also find 𝐸 𝐺 to be scale independent, with probability to exceed >5%, as predicted by general relativity. The methods developed in this work are also applicable to improved future analyses with upcoming spectroscopic galaxy samples and CMB lensing measurements.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Testing gravitational physics by combining DESI DR1 and weak lensing datasets using the E_G estimator

The action of gravitational physics across space-time creates observable signatures in the behaviour of light and matter. We perform combined-probe studies using data from the Baryon Oscillation Spectroscopic Survey (BOSS) and Dark Energy Spectroscopic Instrument survey Data Release 1 (DESI-DR1), in combination with three existing weak lensing surveys, the Kilo-Degree Survey (KiDS), the Dark Energy Survey (DES), and the Hyper Suprime-Cam Survey (HSC), to test and constrain General Relativity (GR) in the context of the standard model of cosmology (LCDM). We focus on measuring the gravitational estimator statistic, E_G, which describes the relative amplitudes of weak gravitational lensing and galaxy velocities induced by a common set of overdensities. By comparing our amplitude measurements with their predicted scale- and redshift-dependence within the GR+LCDM model, we demonstrate that our results are consistent with the predictions of the Planck cosmology. The redshift span of the DESI dataset allows us to perform these E_G measurements at the highest redshifts achieved to date, z ~ 1.

cosmology↗
DOE OSTI2026

AthenaK: A Performance-portable Version of the Athena++ Adaptive Mesh Refinement Framework

We describe AthenaK: a new implementation of the Athena++ block-based adaptive mesh refinement framework using the Kokkos programming model. Finite volume methods for Newtonian, special relativistic, and general relativistic (GR) hydrodynamics and magnetohydrodynamics (MHD), and GR-radiation hydrodynamics and MHD, as well as a module for evolving Lagrangian tracer or charged test particles (e.g., cosmic rays) are implemented using the framework. In two companion papers, we describe (1) a new solver for the Einstein equations based on the Z4c formalism, and (2) a GRMHD solver in dynamical spacetimes also implemented using the framework, enabling new applications in numerical relativity. By adopting Kokkos, the code can be run on virtually any hardware, including CPUs, GPUs from multiple vendors, and emerging Advanced RISC Machine processors. AthenaK shows excellent performance and weak scaling, achieving over 1 billion cell updates per second for hydrodynamics in three dimensions on a single NVIDIA Grace Hopper processor. It does this with a typical parallel efficiency of 80% on 65,536 AMD GPUs on the OLCF Frontier system. Such performance portability enables AthenaK to leverage modern exascale computing systems for challenging applications in astrophysical fluid dynamics, numerical relativity, and multimessenger astrophysics.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Search for high-mass resonances in a final state comprising a gluon and two hadronically decaying W bosons in proton-proton collisions at $\sqrt{s}$ = 13 TeV

A search for high-mass resonances decaying into a gluon, g, and two W bosons is presented. A Kaluza-Klein gluon, g$_{KK}$, decaying in cascade via a scalar radion R, g$_{KK}$ → gR → gWW, is considered. The final state studied consists of three large-radius jets, two of which contain the products of hadronically decaying W bosons, and the third one the hadronization products of the gluon. The analysis is performed using proton-proton collision data at $\sqrt{s}$ = 13 TeV collected by the CMS experiment at the CERN LHC during 2016–2018, corresponding to an integrated luminosity of 138 fb$^{−1}$. The masses of the g$_{KK}$ and R candidates are reconstructed as trijet and dijet masses, respectively. These are used for event categorization and signal extraction. No excess of data events above the standard model background expectation is observed. Upper limits are set on the product of the g$_{KK}$ production cross section and its branching fraction via a radion R to gWW. This is the first analysis examining the resonant WW+jet signature and setting limits on the two resonance masses in an extended warped extra-dimensional model.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

Symbol alphabets in QCD and flag cluster algebras

The full 245-letter symbol alphabet for all planar massless two-loop six-point Feynman integrals was recently determined in arXiv:2412.19884 and arXiv:2501.01847. In a parallel mathematical development, it was shown in arXiv:2408.14956 that there is an embedding of the cluster algebra associated to the partial flag variety $\mathcal{Fl}$ $2,n-2;n$ , which describes the kinematics of n massless particles, into that of the Grassmannian Gr(n–2, 2n–4). In this paper we connect these developments by showing that most of the rational symbol letters can be expressed in terms of flag cluster variables, and that all of the algebraic symbol letters arise from infinite mutation sequences.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

A computational study of the effects of graphene additions on electrical properties of polycrystalline copper

The addition of graphene has recently shown promise as a route for the significant improvement of the bulk electrical properties of metallic materials. Here, we explore the effects these additions have on the net electrical conductivity of fabricated copper-graphene (Cu-Gr) nanocomposites as a function of grain structure and grain boundary properties. Synthetic 3D microstructures were generated to represent polycrystalline copper with different average grain diameters and twinned grain boundary fractions. Then, the Poisson equation of electrical transport was solved using a finite difference method in order to predict the net electrical conductivity of each microstructure. In this context, the potential effect of graphene on the conductivity of the composite was evaluated as a function of the number of affected grain boundaries. The results of these calculations indicate that 1.) as supported by literature, net electrical conductivity decreases with decreasing grain size, 2.) the presence of twinned grain boundaries results in smaller loss of conductivity than would otherwise be expected, and 3.) the presence of graphene on the grain boundaries can be expected to lead to improvements in net electrical conductivity. However, we also find that 4.) when the Cu grain structure becomes sufficiently refined, the addition of graphene could conceivably result in significant improvements in electrical conductivity over and above coarse-grained Cu. It is estimated from our calculations that, assuming microstructures with average grain sizes between 100 nm and 100 μm and graphene conductivity 1000 to 10,000 that of a typical Cu grain boundary, an improvement in electrical conductivity of approximately 17% over that of bulk Cu may be attainable. Therefore, by performing this study we suggest a possible route for the improvement of Cu electrical properties through the addition of graphene.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

The presence of Ru metal modifies the behavior of deuterium bound to pyridinic nitrogen in doped graphene-like materials

We used a combination of x-ray photoelectron spectroscopy (XPS) and density functional theory (DFT) to investigate how the presence of a ruthenium (Ru) metal substrate modifies the N-D bond strength of the pyridinic nitrogen species in nitrogen (N)-doped graphene (Gr) on Ru(0001) compared to metal-free highly-oriented pyrolytic graphite (HOPG) substrate. The N-dopants were introduced through low-energy N+/N2+ irradiation. N is embedded in the carbon materials in two predominant configurations: as graphitic N (GN: N substituted in the hexagonal C lattice) and pyridinic N (PN: substitutional N adjacent to a C vacancy). XPS data showed that upon atomic deuterium (D) exposure at 220 K, the PN peak shifted to a higher binding energy by +1.2 eV for HOPG and +1.0 eV for N-doped graphene on Ru(0001), while the GN peak remained unchanged, indicating that the D atoms bound solely to pyridinic N. 85% of PN sites on HOPG can be saturated with D atoms, whereas only ~30% of pyridinic N sites are able to bind D atoms in N-doped Gr/Ru(0001). Our DFT analysis shows that this difference is due to the coordination of PN to Ru atoms, which necessitates bond cleavage of the N-Ru interaction prior to D atom adsorption. D begins desorbing from N-HOPG at ~573 K and is fully desorbed by ~973 K, whereas desorption from N-doped graphene on Ru(0001) begins at ~290 K, with complete desorption observed at ~700 K, indicating that the Ru metal weakens the N-D bond strength. We also studied a high-surface-area, layered, and porous N-doped carbon material, internally labeled NC900, which was synthesized by pyrolysis of glucose and graphitic carbon nitride (g-C3N4) at 1173 K. D exposure caused a +1.1 eV PN peak shift in NC900, with no change in the GN peak. Moreover, the NC900 exhibited the same desorption behavior as HOPG, demonstrating that well-defined model systems can effectively capture the behavior of more complex N-doped carbon materials.

Alupothe Gedara, Buddhika S.↗
DOE OSTI2025

Constructing synthetic organosulfur additive for high voltage lithium-ion batteries

Despite its high anodic stability, common organosulfur solvents such as ethyl methyl sulfone and sulfolane typically exhibit poor solid-electrolyte interphase (SEI) formation capability. Here, to address this, the fluorinated organic sulfate 4-(trifluoromethyl)-1,3,2-dioxathiolane 2,2-dioxide (TFDTD) was developed as an effective additive for tailoring organosulfur-based electrolytes in lithium-ion batteries. This development was guided by the functionality selection principle and careful evaluation of feasibility in organic synthesis. TFDTD can be readily synthesized through the reaction between trifluoropropylene glycol and sulfuryl chloride. The ring structure of the organic sulfate enables the formation of a stable SEI on the anode, while the fluorination of the sulfate not only enhances its chemical stability and oxidation potential, but also its effectiveness to protect the anode by increasing its reduction potential, rendering it preferentially reduced on the anode surface before the decomposition of other electrolyte components. Introducing TFDTD facilitates the generation of a robust solidelectrolyte interphase on the graphite anode, significantly enhancing cell performance. Moreover, coupling the use of TFDTD with vinylene carbonate provides further protection on the cathode surface, enabling exceptionally stable, high-voltage, long-term cycling of Gr||NMC full cells.

Functionality selection principle↗
DOE OSTI2026

Prelithiated SiO x /Graphite-NMC811 Cells: Capacity Loss, Impedance Rise and Hidden Degradation Pathways Revealed Using Three-Electrode Diagnostics

Electrodes containing SiO x /graphite (Gr) materials are attractive as anodes for high-energy lithium-ion batteries. However, their mechanical deformation, electrochemical response, and impedance evolution during long-term cycling are strongly coupled, complicating accurate diagnosis of performance fade mechanisms. In this work, the behavior of electrochemically prelithiated SiO x /Gr anodes paired with NMC811 cathodes is systematically investigated using techniques that include in-situ dilatometry, three-electrode electrochemistry, and multiscale post-cycling microscopy. The SiO x /Gr electrode exhibits a maximum expansion of 49% upon lithiation to 10 mV vs Li + /Li, with 84% of the expansion and 91% of the capacity being reversible. In full cells, relatively stable cycling with only 12% capacity fade over 500 cycles is observed. Three-electrode experiments reveal cell-level impedance growth, which is dominated by the NMC811 cathode: the SiO x /Gr anode exhibits minimal net impedance rise and an initial impedance decrease at low potentials. Despite this apparent electrochemical stability, cross-sectional SEM, PFIB tomography, and cryo-STEM reveal irreversible anode thickening caused by the accumulation of an inorganic-rich solid electrolyte interphase (SEI) permeating the anode bulk. Electrode potential-shift analysis further demonstrates that Li + ions released from lithium reservoirs in the prelithiated anode mask true lithium inventory loss during aging. These results demonstrate that low-expansion SiO x /Gr anodes can simultaneously exhibit favorable cycling and impedance metrics while undergoing substantial, hidden degradation, underscoring the importance of electrode-resolved diagnostics for evaluating prelithiated silicon-based anodes.

25 ENERGY STORAGE↗
DOE OSTI2025

Chemical Vapor Deposition-Grown Hexagonal Boron Nitride and Graphene for Tandem Dielectric Capacitive Polymer Devices

To address the low energy density of polymeric capacitors, this work explores how tandem combinations of antagonistic properties can enhance energy storage. We introduce multilayer architecture integrating chemical vapor deposition (CVD)-grown ≈2 nm hexagonal boron nitride (hBN) and graphene with ferroelectric polyvinylidene fluoride (PVDF) and linear polyetherimide (PEI) layers to suppress leakage paths, reduce loss, and promote Maxwell–Wagner–Sillars polarization. Raman spectroscopy, X-ray diffraction (XRD), atomic force microscopy (AFM), scanning electron microscopy (SEM), and plasma focused ion beam (PFIB) analyses confirm robust material integration. In conclusion, for the tandem device, E BD ≈600 V/μm, while individual layers show lower values (PVDF|Graphene (Gr)|PVDF ≈ 50 V/μm and PEI|hBN|PEI ≈ 275 V/μm), yielding an overall ≈6000% enhancement and demonstrating the effectiveness of the 2D multilayer design.

Chemical vapor deposition (CVD)↗
DOE OSTI2025

Classical-quantum scattering

We analyze the framework recently proposed by Oppenheim et al (2023 Nat. Commun. 14; 2023 Phys. Rev. X 13 041040; arXiv:2302.07283 [gr-qc]; 2023 J. High Energy Phys. JHEP08(2023)163) to model relativistic quantum fields coupled to relativistic, classical, stochastic fields (in particular, as a model of quantum matter coupled to ‘classical gravity’). Perhaps surprisingly, we find that we can define and calculate scattering probabilities which are Lorentz-covariant and conserve total probability, at least at tree level. As a concrete example, we analyze 2→2 scattering of quantum matter mediated by a classical Yukawa field. Mapping this to a gravitational coupling in the non-relativistic limit, and assuming that we can treat large objects as point masses, we find that the simplest possible ‘classical-quantum’ gravity theory constructed this way gives predictions for 2→2 gravitational scattering which are inconsistent with simple observations of, e.g. spacecraft undergoing slingshot maneuvers. We comment on lessons learned for attempts to couple quantum matter to ‘non-quantum’ gravity, or more generally, for attempts to couple relativistic quantum and classical systems.

Carney, Daniel↗
DOE OSTI2026

The DESI DR1 peculiar velocity survey: growth rate measurements from the maximum likelihood fields method

We present the constraint on the growth rate of structure from the combination of DESI DR1 BGS sample, Fundamental Plane, and Tully-Fisher peculiar velocity catalogues using the maximum likelihood fields method. The combined catalogue contains 415,523 galaxy redshifts and 76,616 peculiar velocity measurements. To handle the large amount of data in the DESI DR1 peculiar velocity catalogue, we significantly improve the computational efficiency by rewriting the algorithm with JAX. After removing outliers and Tully-Fisher galaxies that are affected by systematics, we find fσ 8 = 0.483 -0.043 +0.080 (stat) ± 0.018(sys), consistent within 1σ with the power spectrum and correlation function analysis using the same dataset. Combining all three measurements with appropriate correlations, the consensus measurement is fσ 8 (z eff = 0.07) = 0.450±0.055, consistent with Planck +ΛCDM cosmology (fσ 8 = 0.449±0.008). Combining with the high redshift growth rate of structure measurements from DESI ShapeFit, the constraint on the growth index is γ = 0.58±0.11, consistent with GR.

cosmic flows↗
DOE OSTI2025

A Morphological Model to Separate Resolved–Unresolved Sources in the DESI Legacy Surveys: Application in the LS4 Alert Stream

Separating resolved and unresolved sources in large imaging surveys is a fundamental step to enable downstream science, such as searching for extragalactic transients in wide-field time-domain surveys. Here we present our method to effectively separate point sources from the resolved, extended sources in the Dark Energy Spectroscopic Instrument (DESI) Legacy Surveys (LS). We develop a supervised machine learning model based on the Gradient Boosting algorithm XGBoost. The features input to the model are purely morphological and are derived from the tabulated LS data products. We train the model using ∼2 × 10 5 LS sources in the COSMOS field with HST morphological labels and evaluate the model performance on LS sources with spectroscopic classification from the DESI Data Release 1 (∼2 × 10 7 objects) and the Sloan Digital Sky Survey Data Release 17 (∼3 × 10 6 objects), as well as on ∼2 × 10 8 Gaia stars. A significant fraction of LS sources are not observed in every LS filter, and we therefore build a “Hybrid” model as a linear combination of two XGBoost models, each containing features combining aperture flux measurements from the “blue” (gr) and “red” (iz) filters. The Hybrid model shows a reasonable balance between sensitivity and robustness, and achieves higher accuracy and flexibility compared to the LS morphological typing. With the Hybrid model, we provide classification scores for ∼3 × 10 9 LS sources, making this the largest ever machine learning catalog separating resolved and unresolved sources. The catalog has been incorporated into the real-time pipeline of the La Silla Schmidt Southern Survey (LS4), enabling the identification of extragalactic transients within the LS4 alert stream.

astrostatistics↗
DOE OSTI2024

Signature analysis of high-throughput transcriptomics screening data for mechanistic inference and chemical grouping

Abstract High-throughput transcriptomics (HTTr) uses gene expression profiling to characterize the biological activity of chemicals in in vitro cell-based test systems. As an extension of a previous study testing 44 chemicals, HTTr was used to screen an additional 1,751 unique chemicals from the EPA’s ToxCast collection in MCF7 cells using 8 concentrations and an exposure duration of 6 h. We hypothesized that concentration-response modeling of signature scores could be used to identify putative molecular targets and cluster chemicals with similar bioactivity. Clustering and enrichment analyses were conducted based on signature catalog annotations and ToxPrint chemotypes to facilitate molecular target prediction and grouping of chemicals with similar bioactivity profiles. Enrichment analysis based on signature catalog annotation identified known mechanisms of action (MeOAs) associated with well-studied chemicals and generated putative MeOAs for other active chemicals. Chemicals with predicted MeOAs included those targeting estrogen receptor (ER), glucocorticoid receptor (GR), retinoic acid receptor (RAR), the NRF2/KEAP/ARE pathway, AP-1 activation, and others. Using reference chemicals for ER modulation, the study demonstrated that HTTr in MCF7 cells was able to stratify chemicals in terms of agonist potency, distinguish ER agonists from antagonists, and cluster chemicals with similar activities as predicted by the ToxCast ER Pathway model. Uniform manifold approximation and projection (UMAP) embedding of signature-level results identified novel ER modulators with no ToxCast ER Pathway model predictions. Finally, UMAP combined with ToxPrint chemotype enrichment was used to explore the biological activity of structurally related chemicals. The study demonstrates that HTTr can be used to inform chemical risk assessment by determining in vitro points of departure, predicting chemicals’ MeOA and grouping chemicals with similar bioactivity profiles.

Toxicology↗
DOE OSTI2025

Thermodynamic origin of the pressure-induced Invar effect: General criterion and experimental study of Fe 68 ⁢Pd 32

Synchrotron X-ray diffraction measurements were performed on 57 Fe 68 Pd 32 at multiple pressures and two temperatures in a diamond-anvil cell. Between 4 and 11GPa, the thermal expansion was zero or slightly negative. This pressure-induced Invar effect was studied further with 57 Fe nuclear forward scattering and nuclear resonant inelastic X-ray scattering to obtain information on the pressure-induced changes in both the magnetization and the phonon density of states. Magnetic entropy and phonon entropy were obtained from these results, the latter with additional measurements from inelastic neutron scattering to account for the contributions from Pd atoms. The dependencies of these entropies on pressure gave the magnetic and phonon contributions to thermal expansion. These canceled in the region of pressure-induced Invar behavior, even though they individually increased by more than a factor of 2 below the Curie pressure. The behavior of phonons gives evidence for spin-phonon interactions in Fe 68 Pd 32 . A general explanation of the pressure-induced Invar effect is presented, showing that Invar behavior is typically expected at a pressure P* below a magnetic transition at pressure PC. The difference in pressure P C − P* scales with the fractional reduction in magnetic exchange interaction divided by the average Gr¨uneisen parameter.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗