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DOE OSTI2025

Measurement of the phase between strong and electromagnetic amplitudes in the decay J/ψ → ϕη

The first direct measurement of the relative phase between the strong and electromagnetic amplitudes for a J/ψ decaying into a vector-pseudoscalar final state is performed using 26 energy points of e + e − annihilation data between 3.00 GeV and 3.12 GeV. The data sets were collected by the BESIII detector with a total integrated luminosity of 452 pb −1 . By investigating the interference pattern in the cross section lineshape of e + e − → ϕη, the relative phase between the strong and electromagnetic amplitudes of J/ψ decay is determined to be within [133°, 228°] at 68% confidence level.

QCD↗

DOE OSTI2025

Direct observation of strain-enhanced hydrogen segregation and failure at high-angle grain boundaries in nickel

Understanding the mechanisms underlying hydrogen embrittlement remains difficult, even in single-element metals. Both microstructure and stress state influence hydrogen distribution in metals and alloys, which impacts deformation and failure. Here, in this work, we use in-situ Kelvin probe force microscopy (KPFM) to monitor the hydrogen distribution in pure nickel over time at 1.1 % and 3.5 % strain. The sample strained to 3.5 % results in preferential hydrogen segregation to high-angle grain boundaries whereas the sample strained to 1.1 % does not exhibit preferential hydrogen segregation. Optical digital image correlation (DIC) shows that hydrogen charging results in both localized and reduced strains during tensile testing of a notched sample. Later stages of deformation and failure (e.g. microcracking) are studied by using in-situ transmission X-ray microscopy (TXM). TXM reveals nanoscale structural changes to a propagating crack in a hydrogen environment. Localized void growth and secondary cracking occur at grain boundaries near the primary crack front. Correlative electron backscattering diffraction (EBSD) is used to relate the cracking at grain boundaries to the hydrogen segregation observed in KPFM. These findings are unified in a proposed hydrogen embrittlement mechanism that describes the interaction of hydrogen with grain boundaries, and the role of grain boundaries in hydrogen embrittlement.

Grain boundary fracture↗

DOE OSTI2025

PDB-IHM: A System for Deposition, Curation, Validation, and Dissemination of Integrative Structures

Structures of many large biomolecular assemblies are now being determined using integrative approaches. In these approaches, information derived from multiple experimental and computational methods is combined to compute three-dimensional structures of multi-protein complexes and other macromolecular machines. A standalone prototype data resource for integrative structures called PDB-Dev was built, based on recommendations of the Integrative and Hybrid Methods (IHM) Task Force of the Worldwide Protein Data Bank (wwPDB). This effort included developing data standards and software tools for collecting, curating, validating, visualizing, archiving, and disseminating integrative structures that span diverse spatiotemporal scales and conformational states. Mechanisms have been created to validate integrative structures based on the experimental data underpinning them. Building upon this foundational framework, PDB-Dev has been further expanded to handle large dynamic macromolecular systems and integrative structures that combine, for example, experimental restraints with atomic coordinates computed by machine learning algorithms. Data standards and supporting tools have also been extended to capture information about biomolecular dynamics, such as conformational transitions and related kinetic data derived from biophysical methods. Recently, PDB-Dev was unified with the PDB archive and rebranded as PDB-IHM (pdb-ihm.org), further promoting FAIR (Findable, Accessible, Interoperable, and Reusable) principles of data stewardship for integrative structural biology.

IHMCIF↗

DOE OSTI2026

Transient uncertainty quantification and Global Sensitivity Analysis of the open-source Molten Chloride Reactor Experiment (MCRE) using GP-PCA surrogate models

Uncertainties in the thermophysical properties of molten salts impact both the steady-state and transient behavior of Molten Salt Reactors (MSRs). In this work, we aim to quantify the influence of such uncertainties on the transient operation of the Molten Chloride Reactor Experiment (MCRE), utilizing the open-source specifications provided for this reactor. Seven representative transient scenarios are considered. For each scenario, we evaluate the impact of thermophysical property uncertainties on four key multiphysics model output variables of interest (VoIs): maximum power density, maximum fuel temperature, maximum reflector temperature, and average fuel velocity magnitude. In addition, we perform a Global Sensitivity Analysis (GSA) by computing Sobol’ indices for the uncertain input parameters to determine their contribution to the variability of each VoI. Conducting GSA is computationally intensive due to the large number of required evaluations of the high-fidelity multiphysics model. To mitigate this cost, we develop a surrogate modeling framework that combines Gaussian Process (GP) regression with Principal Component Analysis (PCA), enabling efficient sample generation for the GSA. Our results show that for energy-related VoIs, thermal conductivity is the dominant contributor to uncertainty. In contrast, for flow-related VoIs, density and dynamic viscosity are the primary sources of uncertainty. The specific heat of the fuel salt was found to play a secondary role in the transient analyses.

42 - ENGINEERING↗

DOE OSTI2025

How Thermodynamic, Electronic, and Steric Factors Influence Mesitylcopper Oligomers

Mesitylcopper (CuMes) is a highly versatile organocopper reagent used in both organic and inorganic syntheses. It has previously been shown that CuMes exists as a tetrameric or pentameric cyclic oligomer [CuMes] n (n = 4, 5), both in solution and in the solid state. The bonding arrangement between the [CuMes] units has qualitatively been described as localized three-center twoelectron (3c-2e) bonds. However, the electronic, structural, and thermodynamic forces driving this aggregation are still not well understood. For this reason, we employed density functional theory (DFT) calculations to study mesitylcopper as a monomeric [CuMes] unit and [CuMes]n oligomers with n = 2 to n = 7. We found that there is a strong electronic driving force for aggregation caused by strong mixing between the Cu’s d orbitals and Mes’s π orbitals in oligomers larger than the dimer. This mixing is only optimized in oligomers with n ≥ 3, where the mesityl group is no longer bonded to a single copper center but instead becomes a bridging ligand. Beyond the trimer, steric and entropic factors become relevant for determining the relative stabilities of the different aggregates, with midsized oligomers (n = 4−5) having the optimal balance between the electronic Cu−C bonding character, Cu···Cu attractive forces, entropy, reduced internal ring strain, and reduced steric interactions between the mesityl groups.

Copper↗

DOE OSTI2025

Colloidal synthesis of ultrathin KFeS 2 and RbFeS 2 magnetic nanowires with non-van der Waals 1D structures

Design of one-dimensional (1D) nanomaterials based on non-van der Waals (non-vdW) 1D chain structures is emerging as a new materials frontier, owing to their strong intrinsic anisotropy and broad compositional diversity. However, achieving ultrathin 1D morphology in such systems remains a significant challenge. In this work, we report the colloidal synthesis of ultrathin KFeS 2 and RbFeS 2 nanowires—representing the first fabrication of ultrathin 1D nanomaterials driven by non-vdW 1D crystal structures. The nanowires exhibit diameters of ∼5 nm and lengths of microns, with anisotropic growth directed by covalent [FeS 2 ] − chains. Magnetic characterization reveals significantly reduced antiferromagnetic transition temperatures and suppressed interchain ferromagnetic interactions, demonstrating pronounced size and morphology effects. Control experiments on structurally related materials indicate that direct nucleation of the 1D phase is essential for achieving the nanowire morphology. These findings establish a new synthetic pathway to an understudied family of non-vdW 1D nanomaterials, enabling exploration of their emergent quantum and magnetic properties.

Sun, Zhaohong [University of Southern California, ↗

DOE OSTI2020

Simulations and symmetries

ABSTRACT We investigate the range of applicability of a model for the real-space power spectrum based on N-body dynamics and a (quadratic) Lagrangian bias expansion. This combination uses the highly accurate particle displacements that can be efficiently achieved by modern N-body methods with a symmetries-based bias expansion which describes the clustering of any tracer on large scales. We show that at low redshifts, and for moderately biased tracers, the substitution of N-body-determined dynamics improves over an equivalent model using perturbation theory by more than a factor of two in scale, while at high redshifts and for highly biased tracers the gains are more modest. This hybrid approach lends itself well to emulation. By removing the need to identify haloes and subhaloes, and by not requiring any galaxy-formation-related parameters to be included, the emulation task is significantly simplified at the cost of modelling a more limited range in scale.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2025

Spectroscopic Characterization of redMaPPer Galaxy Clusters with DESI

Optical galaxy cluster identification algorithms such as redMaPPer promise to enable an array of astrophysical and cosmological studies, but suffer from biases whereby galaxies in front of and behind a galaxy cluster are mistakenly associated with the primary cluster halo. These projection effects caused by irreducible photometric redshift uncertainty must be quantified to facilitate the use of optical cluster catalogues. We present measurements of galaxy cluster projection effects and velocity dispersion using spectroscopy from the Dark Energy Spectroscopic Instrument. Our findings are as follows: we confirm that the fraction of redMaPPer putative member galaxies mistakenly associated with cluster haloes is richness dependent, being more than twice as large at low richness than high richness; we present the first spectroscopic evidence of an increase in projection effects with increasing redshift, by as much as 25 per cent from $z\sim 0.1$ to $z\sim 0.2$; moreover, we find qualitative evidence for luminosity dependence in projection effects, with fainter galaxies being more commonly far behind clusters than their bright counterparts; finally, we fit the scaling relation between measured mean spectroscopic richness and velocity dispersion, finding an implied linear scaling between spectroscopic richness and halo mass. We discuss further directions for the application of spectroscopic data sets to improve use of optically selected clusters to test cosmological models.

clusters↗

DOE OSTI2025

Reducing model error using optimized galaxy selection: weak lensing cluster mass estimation

Galaxy clusters are one of the most powerful probes to study extensions of General Relativity and the Standard Cosmological Model. Upcoming surveys like the Vera Rubin Observatory’s Legacy Survey of Space and Time are expected to revolutionise the field, by enabling the analysis of cluster samples of unprecedented size and quality. To reach this era of high-precision cluster cosmology, the mitigation of sources of systematic error is crucial. A particularly important challenge is bias in cluster mass measurements induced by the mismodelling of photometric redshift estimates of source galaxies. This work proposes a method to optimise the source sample selection in cluster weak lensing analyses drawn from wide-field survey lensing catalogs to reduce the bias on reconstructed cluster masses. We use a combinatorial optimisation scheme and methods from variational inference to select galaxies in latent space to produce a probabilistic galaxy source sample catalog for highly accurate cluster mass estimation. We show that our method reduces the critical surface mass density Σ crit relative modelling bias on the 60-70% level, while maintaining up to 90% of galaxies. We highlight that our methodology has applications beyond cluster mass estimation as an approach to jointly combine galaxy selection and model inference under sources of systematics.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2026

Spin reorientations in structurally metastable, disordered, and hexagonal Cr 7 ⁢Te 8

Vapor deposited two-dimensional Cr 7 ⁢Te 8 displays unusual temperature dependent Hall effect properties, including a room-temperature anomalous Hall effect, sign reversals of the Hall resistivity on cooling, and a peak in the Hall resistivity at low temperatures. The two-dimensional Cr 7⁢ Te 8 heterostructures that form the basis of these measurements are hexagonal in structure. We study the magnetic and structural properties of bulk Cr 7 ⁢Te 8 synthesized by quenching from 1000⁢°C with the goal of relating the magnetic, structural, and electronic properties. This quenched phase is metastable, hexagonal, and displays different magnetic properties from the slow-cooled and more thermodynamically stable monoclinic phase. High-resolution x-ray diffraction of the quenched hexagonal phase finds a first-order transition to a lower symmetry monoclinic phase on heating above ∼550 K. Magnetic susceptibility measurements of the quenched hexagonal phase reveal ferromagnetic ordering above room temperature, along with the two distinct transitions at ∼220 K and ∼70 K. Through neutron diffraction studies, we find the ∼220 K anomaly is a spin reorientation transition of the ferromagnetically aligned magnetic moments and the ∼70K feature represents a transition from a high-temperature ferromagnet to a low-temperature antiferromagnet. We suggest that these magnetic transitions are related to changes in the unit-cell dimensions and are connected to the temperature-dependent Hall resisitivity studied in two-dimensional heterostructures. This implies a link between structural, magnetic, and electronic properties in the “pseudo” two-dimensional chromium tellurides.

Chemical synthesis↗

DOE OSTI2026

Entanglement Throughput Measurements and Capacity Estimates for Aerial-Inground Fiber

The throughput of entangled qubit pairs per second (eqps) is a basic performance metric of quantum networks that provide the entanglement distribution capability. Over fiber connections, it is measured using specialized instruments, including photonic entanglement sources and single-photon detectors. Extensive theory has been developed to estimate the capacity of a generic quantum channel, which in turn is applied to estimate the maximum achievable eqps over a fiber connection. However, there is a gap in relating these two performance metrics, in part due to their disparate nature, namely, mathematical formulae of the channel capacity and specialized instrumentation for eqps measurements. We describe eqps measurements collected over testbed connections composed of aerial and inground fiber of lengths up to 45 km. We estimate the normalized capacity using the transmissivity parameter derived from single photon detector measurements. These estimates are then converted to capacity bounds on the connection's eqps using the source eqps rate derived from co-located detector measurements. The results indicate a consistency between eqps measurements and their capacity estimates, and provide insights into relating the parameters of analytic capacity estimates to physical measurements.

Rao, Nageswara [ORNL] (ORCID:0000000234085941)↗

DOE OSTI2026

A tale of two extremes: Temperature sensitivity of carbon loss from cool and hot soils

Soils represent the largest terrestrial carbon (C) pool, and the flux of carbon dioxide (CO 2 ) from soils to the atmosphere is ~ 6-10 times more than anthropogenic emissions. Understanding responses of soil CO 2 emissions to warming is crucial for evaluating feedback to ongoing environmental changes. The relationship between microbial respiration and temperature is typically modeled using a Q 10 function. Generally, observations of the apparent Q 10 of soil respiration are higher for cold vs. warm ecosystems, reflecting expected biophysical controls of Arrhenius kinetics. However, results from two field warming experiments in the tropics contradict this expectation, both observing extraordinarily high soil respiration responses to in situ warming. Our overall objective for the proposed work is to reduce uncertainty in temperature sensitivity of soil C loss by systematically synthesizing underlying mechanisms related to soil C turnover and stabilization. We are evaluating the temperature sensitivity of soil respiration in ecosystems across temperature extremes (e.g., arctic/boreal and tropical systems) by integrating data collected from field warming experiments with machine learning and biogeochemical models.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2026

Chromium-for-Aluminum Substitution in Synthetic Serpentine

Cr-bearing clay minerals are products of hydrothermal alteration and fluid–rock interactions of ultramafic rocks that form serpentine minerals. Cr is typically observed to substitute for Al in serpentine minerals, but the crystal chemistry and environmental constraints on this substitution are unknown. Here, we synthesized endmember and Cr-substituted amesite, a typical Al-serpentine mineral, via the hydrothermal method. We found that the phase purity highly depends on the pH of the hydrothermal solution, which should be controlled at ~12.7 to avoid the formation of impurity phases. Additionally, amesite can incorporate Cr at a concentration equivalent to ~39.5% substitution of Al. The Cr-free and Cr-substituted amesite are highly defective and contain multiple polytypes, including 6R 2 , 2M 1 , and possibly 2H 2 . However, the relative proportions of these polytypes do not change with increasing chromium substitution.

Al-lizardite↗

DOE OSTI2025

Verification and Validation of Open-Source Computational Fluid Dynamics Capabilities in MOOSE

The Multiphysics Object Oriented Simulation Environment (MOOSE) advances predictive modeling in nuclear research by simplifying the application design process and making modeling more efficient and accessible to researchers and the broader community. Because of MOOSE’s critical role in the scientific computation field, verification and validation are important to evaluate the reliability and credibility of MOOSE’s code, simulations, and models. To assess MOOSE’s Navier Stokes module and turbulence models, the following verification and validation University of Manchester ERCOFTAC cases were simulated in MOOSE, and the results were compared: Case 032 Turbulent Flow in a 2D Channel Case 079 Natural Convection in an Enclosed Cavity

46 - INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AN↗

DOE OSTI2026

Sap Velocity Data for Urban Trees in Chicago, Illinois (2024-2025)

This dataset contains uncorrected sap velocity measurements using the heat ratio method (HRM) collected using ICT International SFM1x sensors at five urban sites in Chicago, Illinois, as part of the DOE CROCUS project. The data includes continuous monitoring of sap velocity from various tree species, including Maples (Acer spp.): Sugar Maple (Acer saccharum), Silver Maple (Acer saccharinum), and Red Maple (Acer rubrum); Oaks (Quercus spp.): Swamp White Oak (Quercus bicolor); American Elm (Ulmus americana); Honey Locust (Gleditsia triacanthos); Cottonwood (Populus deltoides); and Tree of Heaven (Ailanthus altissima) across Chicago State University (CSU), Northeastern Illinois University (NEIU), Northwestern University (NU), University of Illinois Chicago (UIC), and West Woodlawn "Blacks in Green" (BIG). These include both street trees and those in urban park locations. Measurements were collected at 15-20 minute intervals, depending on the sensor, and transmitted via Long Range Wide Area Network (LoRaWAN) protocols. The wireless data was collected by Sage Network (https://sagecontinuum.org/) nodes. The dataset includes sensor ID, Global Positioning System (GPS) coordinates, tree species (common and scientific names), tree identification number, diameter at breast height (DBH in cm), uncorrected sap velocity measurements (cm/hr) from both inner and outer probes, and Sage Node identifiers so the data can be mapped to related variables such as air quality and wind speed that were collected on the Sage nodes. All timestamps are in local Chicago time (CDT/CST). Quality control flags are provided using a 3-bit binary system indicating physical range violations (< -10 or > 60 cm/hr), step spikes (absolute difference > 36 cm/hr), and stuck sensor conditions (> 10 consecutive identical values). These are raw data, not corrected for wood anatomy or species-specific characteristics. Data is provided in comma separated (CSV) format. This dataset is part of a larger collection of CROCUS environmental monitoring data, including linked datasets from Air Quality Transmitter (AQT) sensors, Weather Transmitter (WXT) sensors, and Multi-Function Research LoRaWAN (MFR) Nodes. DOIs for the supporting data are provided as part of this data package.

Chicago↗

DOE OSTI2021

Floating platform effects on power generation in spar and semisubmersible wind turbines

The design and financing of commercial-scale floating offshore wind projects require a better understanding of how power generation differs between newer floating turbines and well-established fixed-bottom turbines. In floating turbines, platform mobility causes additional rotor motion that can change the time-averaged power generation. In this work, OpenFAST simulations examine the power generated by the National Renewable Energy Laboratory's 5-MW reference turbine mounted on the OC3-UMaine spar and OC4-DeepCWind semisubmersible floating platforms, subjected to extreme irregular waves and below-rated turbulent inflow wind from large-eddy simulations of a neutral atmospheric boundary layer. For these below-rated conditions, average power generation in floating turbines is most affected by two types of turbine displacements: an average rotor pitch angle that reduces power, caused by platform pitch; and rotor motion upwind-downwind that increases power, caused by platform surge and pitch. The relative balance between these two effects determines whether a floating platform causes power gains or losses compared to a fixed-bottom turbine; for example, the spar creates modest (3.1%–4.5%) power gains, whereas the semisubmersible creates insignificant (0.1%–0.2%) power gains for the simulated conditions. Furthermore, platform surge and pitch motions must be analyzed concurrently to fully capture power generation in floating turbines, which is not yet universal practice. Finally, a simple analytical model for predicting average power in floating turbines under below-rated wind speeds is proposed, incorporating effects from both the time-averaged pitch displacement and the dynamic upwind-downwind displacements.

17 WIND ENERGY↗

DOE OSTI2026

Magnetic flux emergence in binary neutron star remnants

Using high-resolution AthenaK simulations of a twisted toroidal flux tube, we study the flux emergence of magnetic structures in the shear layer of a hot massive neutron star typical of a binary neutron star remnant. High-resolution simulations demonstrate that magnetic buoyant instabilities allow for emergence only for extremely large magnetic fields significantly exceeding 10 17 G, and more typical fields around 10 16 G are instead dominated by hydrodynamic effects. Because merger remnants tend to be stable against hydrodynamic convection, our work places strong limitations on the mechanisms by which massive binary neutron star remnants can produce the magnetically-driven outflows needed to power jets.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2024

Structural and phonon anomalies in the superconducting Bi 2 Sr 2 CaCu 2 O 8+σ with varying doping level at high pressures

Here we examined the effect of the lattice compression on the crystal structure of the Bi 2 Sr 2 CaCu 2 O 8+σ superconductor with nearly optimally doped and overdoped composition using X-ray diffraction technique. Our studies show that at high pressures (up to 30 GPa ) the doping level does not affect the crystal structure of this superconductor. Along with this, structural anomalies in ratio appear at a pressure that corresponds to that at which T c begins to decrease. This fact indicates a close connection between the observed anomalies and superconductivity. We also studied the effect of doping and pressure on the T c (P) and on the Raman active lattice modes of the Bi 2 Sr 2 CaCu 2 O 8+σ superconductors. We find universal suppression of the T c by the pressure starting from the critical pressure P c in the range from 9 to 16 GPa, depending on the doping level of the Bi 2 Sr 2 CaCu 2 O 8+σ samples. Concomitantly, we observe phonon anomalies around 10 to 20 GPa, which indicate possible pressure-induced charge redistribution in BiO layers. These newly detected anomalies may be related to the changes in the electronic structure which compete with the superconductivity.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗