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DOE OSTI2026

Cooperative Charge Ordering Signature of Trimer Molecules in Infinite-Layer CaCoO 2

The infinite-layer compound CaCoO 2 provides a compelling platform to explore how local orbital distortions evolve into collective electronic order. Using resonant soft x-ray scattering (RSXS) and its time-resolved counterpart (tr-RSXS), we reveal a cooperative coupling between two intertwined orders at the same in-plane wave vector, 𝑞 ≈ (1/4, 1/4, 0), comprising a quasi-two-dimensional orbital order associated with the distorted Co (1) sites and a quasi-three-dimensional trimerlike charge order stabilized through Co-O-Ca hybridization. The charge-sensitive component exhibits a uniform relaxation time of ∼400 fs (391 ± 5 fs) across multiple Co resonances, evidencing a collective charge response. A comparable timescale observed in the orbital order associated with the highly distorted Co (1) sites indicates that this collective behavior naturally originates from the same orbital framework that mediates both charge and orbital degrees of freedom. Together, these findings establish CaCoO 2 as a model system in which Jahn-Teller distortions, orbital hybridization, and geometric frustration cooperate to form molecular trimer units that dictate the macroscopic electronic behavior.

Lee, J.-S. [SLAC National Accelerator Laboratory (↗

DOE OSTI2025

How some tropical trees benefit from being struck by lightning: evidence for Dipteryx oleifera and other large‐statured trees

Lightning strikes kill hundreds of millions of trees annually, but their role in shaping tree life history and diversity is largely unknown. Here, in this study, we use data from a unique lightning location system to show that some individual trees counterintuitively benefit from being struck by lightning. Lightning killed 56% of 93 directly struck trees and caused an average of 41% crown dieback among the survivors. However, among these struck trees, 10 direct strikes caused negligible damage to Dipteryx oleifera trees while killing 78% of their lianas and 2.1 Mg of competitor tree biomass. Nine trees of other long-lived taxa survived lightning with similar benefits. On average, a D. oleifera tree > 60 cm in diameter is struck by lightning at least five times during its lifetime, conferring these benefits repeatedly. We estimate that the ability to survive lightning increases lifetime fecundity 14-fold, largely because of reduced competition from lianas and neighboring trees. Moreover, the unusual heights and wide crowns of D. oleifera increase the probability of a direct strike by 49–68% relative to trees of the same diameter with average allometries. These patterns suggest that lightning plays an underappreciated role in tree competition, life history strategies, and species coexistence.

competition↗

DOE OSTI2025

What to Support When You’re Compressing

Over the last nearly 20 years, lossy compression has become an essential aspect of HPC applications’ data pipelines, allowing them to overcome limitations in storage capacity and bandwidth and, in some cases, increase computational throughput and capacity. However, with the adoption of lossy compression comes the requirement to assess and control the impact lossy compression has on scientific outcomes. In this work, we take a major step forward in describing the state of practice and by characterizing workloads. We examine applications’ needs and compressors’ capabilities across 9 different supercomputing application domains. We present 24 takeaways that provide best practices for applications, operational impacts for facilities achieving compressed data, and gaps in application needs not addressed by production compressors that point towards opportunities for future compression research.

Error-Bounded Lossy Compression↗

DOE OSTI2025

A Survey on Error-Bounded Lossy Compression for Scientific Datasets

Error-bounded lossy compression has been effective in significantly reducing the data storage/transfer burden while preserving the reconstructed data fidelity very well. Many error-bounded lossy compressors have been developed for a wide range of parallel and distributed use cases for years. They are designed with distinct compression models and principles, such that each of them features particular pros and cons. In this article, we provide a comprehensive survey of emerging error-bounded lossy compression techniques. The key contribution is fourfold. (1) We summarize a novel taxonomy of lossy compression into six classic models. (2) We provide a comprehensive survey of 10 commonly used compression components/modules. (3) We summarized pros and cons of 47 state-of-the-art lossy compressors and present how state-of-the-art compressors are designed based on different compression techniques. (4) We discuss how customized compressors are designed for specific scientific applications and use-cases. We believe this survey is useful to multiple communities including scientific applications, high-performance computing, lossy compression, and big data.

Error-Bounded Lossy Compression↗

DOE OSTI2024

Evolve CAPP Final Report

The Evolve Central Appalachia (Evolve CAPP) project is investigating the rare earth and critical mineral resource potential of the Central Appalachian basin, spanning Virginia, West Virginia, Kentucky, and Tennessee. This initiative aims to advance clean energy technologies, strengthen sustainable industries critical to national security, and foster economic growth through downstream value-added industries. Innovative policy incentives, stakeholder collaboration, and responsible sourcing practices are identified as pivotal to overcoming barriers. The project seeks to align environmental stewardship with economic imperatives. These efforts aim to position the Central Appalachian region as a leader in responsible critical mineral sourcing, contributing to a resilient, secure, and future-ready supply chain for critical minerals.

01 COAL, LIGNITE, AND PEAT↗

DOE OSTI2024

Coal to Carbon Fibers

This report documents activities carried out by Oak Ridge National Laboratory and by Ramaco Carbon LLC under CRADA project NFE-20-08273 entitled “Coal to Carbon Fibers.” This project’s main objective was the demonstration of commercially relevant utilization of coal as a precursor for high-value-added products, such as carbon fibers. The specific objectives included the following: • Deploy a production platform for the conversion of coal into carbon fibers in a way that utilizes preexisting base technologies and accelerates the commercialization of coal to carbon fibers. • Rapid deployment and utilization of versatile conversion test beds for accommodating preexisting base technologies for both the conversion of coal-to-pitch (proven donor solvent liquefaction techniques) and conversion of pitch-to-fiber (proven melt spun and melt blown techniques). Results from the generation of an isotropic pitch from a subbituminous coal through the low severity direct coal liquefaction process are presented. Carbon fibers were produced from this isotropic pitch through melt spinning and melt blowing.

01 COAL, LIGNITE, AND PEAT↗

DOE OSTI2025

Deliverable 6.7-Final Technical Report: Development Summary and Evaluation of the Solar Uncertainty Integrator (SUNI) Software

The Data Quality and Uncertainty Integration Project was a three-year effort to address stakeholder needs for assessing solar radiation resource data quality based on existing tools for estimating radiometer measurement uncertainties and assessing post-measurement data quality. The annual research objectives for the project addressed a logical progression of effort needed to achieve the ultimate project goal of developing the Solar Uncertainty Integrator (SUNI) software. This final technical report summarizes the development process for achieving these key research objectives and addresses the outreach and code development efforts in the final year of the project to develop a new solar irradiance data uncertainty integration software package.

14 SOLAR ENERGY↗

DOE OSTI2025

Characterization of Gramicidin A in Triblock and Diblock Polymersomes and Hybrid Vesicles via Continuous Wave Electron Paramagnetic Resonance Spectroscopy

Studying membrane proteins in a native environment is crucial to understanding their structural and/or functional studies. Often, widely accepted mimetic systems have limitations that prevent the study of some membrane proteins. Micelles, bicelles, and liposomes are common biomimetic systems but have problems with membrane compatibility, limited lipid composition, and heterogeneity. To overcome these limitations, polymersomes and hybrid vesicles have become popular alternatives. Polymersomes form from amphiphilic triblock or diblock copolymers and are considered more robust than liposomes. Hybrid vesicles are a combination of lipids and block copolymers that form vesicles composed of a mixture of the two. These hybrid vesicles are appealing because they have the native lipid environment of bilayers but also the stability and customizability of polymersomes. Gramicidin A was incorporated into these polymersomes and characterized using continuous wave electron paramagnetic resonance (CW-EPR) and transmission electron microscopy (TEM). EPR spectroscopy is a powerful biophysical technique used to study the structure and dynamic properties of membrane proteins in their native environment. Spectroscopic studies of gramicidin A have been limited to liposomes; in this study, the membrane peptide is studied in both polymersomes and hybrid vesicles using CW-EPR spectroscopy. Lineshape analysis of spin-labeled gramicidin A revealed linewidth broadening, suggesting that the thicker polymersome membranes restrict the motion of the spin label more when compared to liposome membranes. Statement of Significance: Understanding membrane proteins’ structures and functions is critical in the study of many diseases. In order to study them in a native environment, membrane mimetics must be developed that can be suitable for obtaining superior biophysical data quality to characterize structural dynamics while maintaining their native functions and structures. Many currently widely accepted methods have limitations, such as a loss of native structure and function, heterogeneous vesicle formation, restricted lipid types for the vesicle formation for many proteins, and experimental artifacts, which leaves rooms for the development of new biomembrane mimetics. The triblock and diblock polymersomes and hybrid versicles utilized in this study may overcome these limitations and provide the stability and customizability of polymersomes, keeping the biocompatibility and functionality of liposomes for EPR studies of membrane proteins.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2025

Measurement and Modeling of Electron Temperature in Laboratory Photoionized Plasmas Relevant to Astrophysics

The electron temperature of photoionized plasmas characterizes the thermalization of photoelectrons, impacts the charge-state distribution, emissivity, and opacity through atomic recombination processes, and is needed to perform detailed comparisons with theory predictions. We discuss temperature measurements in laboratory photoionized plasmas and a comparison with model calculations done with several theory approximations and codes. These include a radiation-hydrodynamics simulation and two nonequilibrium heating and ionization models that tracked the evolution of the internal energy of the electrons. Furthermore, for the same physics model and X-ray flux time history, calculations were performed assuming steady-state or time-dependent conditions. The time history of steady-state results correlates with that of the X-ray flux, while that of the time-dependent cases does not, and it is qualitatively and quantitatively different from the steady-state case. Steady-state results significantly overestimated temperature measurements, while time-dependent results produced better approximations, which suggests the importance of transient effects in the experiment and also the need for time-resolved measurements.

Laboratory astrophysics↗

DOE OSTI2025

Polymorphs of the n–Type Polymer P(NDI2OD–T2): A Comprehensive Description of the Impact of Processing on Crystalline Morphology and Charge Transport

A systematic study of the polymorphs emerging in P(NDI2OD-T2) (also commercially known as N2200), a prototypical organic semiconducting n-type polymer, is presented. Using a tightly integrated experimental and computational approach, detailed atomistic-level descriptions are provided investigating the three known P(NDI2OD-T2) polymorphs observed at room temperature as a function of thin-film processing. Importantly, over the course of the work, a missing link is uncovered, a fourth polymorph referred to here as Form I-β; this new form is a morphological intermediary observed upon thermal annealing, which evolves from Form I but tends to disappear upon full polymer chain melting. The computationally derived polymorph structures show excellent agreement with experimental X-ray scattering characterization. The relative stabilities of each polymorph are calculated in terms of both the bulk material and the polymorph-air interface. An energy landscape is then constructed to qualitatively compare the thermodynamic versus kinetic origins of each polymorph, and the factors driving (supra)assembly and associated transformations among polymorphs using an approach generalizable to other organic semiconducting polymers. Lastly, the relationships among preferential polymorphic crystallinity, relative chain orientations, and directional charge transport properties in P(NDI2OD-T2) are explored. Altogether, this work provides unprecedented insights into complex structure-processing-transport relationships in a representative semiconducting organic polymer.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Monolayer Films of Binary Metal Oxide Nanoparticles for Carbon Nanotube Synthesis

Binary metal oxide nanoparticles (biMO-NPs) combining transition and main-group metals with well-organized atomic architectures have unique potential as robust and economical heterogeneous catalysts. Herein, metal oxide nanoparticles (CoAlxOy) using cobalt and aluminum were synthesized, and their structure, morphology, and chemical composition were investigated using various characterization techniques. The biMO-NPs, which had a Gaussian-type size distribution (∼6 nm), were assembled on plain silicon substrates modified chemically with linker molecules bearing suitable end groups. Surface analysis revealed an ordered, uniform, close-packed arrangement of biMO-NPs forming a monolayer architecture with nanoscale thickness (∼12 nm), high surface uniformity, and negligible defects. The nanoparticle monolayer film (NP-MF) was employed as a catalyst to grow carbon nanotube (CNT) forests via the thermal chemical vapor deposition (CVD) method, similar to those grown from catalyst thin films deposited by physical vapor deposition. Structural characterization confirmed the growth of a dense, uniform, high-quality vertically aligned carbon nanotube (VA-CNT) forest with a length of ∼125 µm, which is comparable to the VA-CNTs grown from expensive thin films. Thus, CNT growth was successfully catalyzed by the biMO-NPs, highlighting a simple and inexpensive alternative for catalyst deposition. In this innovative wet-chemistry approach, the catalyst and catalyst support are combined within a single nanoparticle before NP-MF assembly. Interestingly, this approach provides a scalable and cost-effective pathway for CNT growth, eliminating the need for expensive thin deposition techniques.

Regmi, Bishow [University of Cincinnati]↗

DOE OSTI2025

Fragme∩t: An Open‐Source Framework for Multiscale Quantum Chemistry Based on Fragmentation

Fragment-based quantum chemistry offers a means to circumvent the nonlinear computational scaling of conventional electronic structure calculations, by partitioning a large calculation into smaller subsystems then considering the many-body interactions between them. Variants of this approach have been used to parameterize classical force fields and machine learning potentials, applications that benefit from interoperability between quantum chemistry codes. However, there is a dearth of software that provides interoperability yet is purpose-built to handle the combinatorial complexity of fragment-based calculations. To fill this void we introduce “Fragme∩t”, an open-source software application that provides a tool for community validation of fragment-based methods, a platform for developing new approximations, and a framework for analyzing many-body interactions. Fragme∩t includes algorithms for automatic fragment generation and structure modification, and for distance- and energy-based screening of the requisite subsystems. Checkpointing, database management, and parallelization are handled internally and results are archived in a portable database. Interfaces to various quantum chemistry engines are easy to write and exist already for Q-Chem, PySCF, xTB, Orca, CP2K, MRCC, Psi4, NWChem, GAMESS, and MOPAC. Applications reported here demonstrate parallel efficiencies around 96% on more than 1000 processors but also showcase that the code can handle large-scale protein fragmentation using only workstation hardware, all with a codebase that is designed to be usable by non-experts. Fragme∩t conforms to modern software engineering best practices and is built upon well established technologies including Python, SQLite, and Ray. The source code is available under the Apache 2.0 license.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Combined analysis of Belle and Belle II data to determine the CKM angle φ 3 using B + → D($ {K}_S^0 $h + h – )h + decays

We present a measurement of the Cabibbo-Kobayashi-Maskawa unitarity triangle angle φ 3 (also known as γ) using a model-independent Dalitz plot analysis of B + → D($ {K}_S^0 $h + h – )h + , where D is either a D o or D o ¯ meson and h is either a π or K. This is the first measurement that simultaneously uses Belle and Belle II data, combining samples corresponding to integrated luminosities of 711 fb –1 and 128 fb –1 , respectively. All data were accumulated from energy-asymmetric e + e – collisions at a centre-of-mass energy corresponding to the mass of the Υ(4S) resonance. We measure φ 3 = (78.4 ± 11.4 ± 0.5 ± 1.0)°, where the first uncertainty is statistical, the second is the experimental systematic uncertainty and the third is from the uncertainties on external measurements of the D-decay strong-phase parameters.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2024

Measurement of branching-fraction ratios and CP asymmetries in B± → DCP±K± decays at Belle and Belle II

Abstract We report results from a study ofB ± → DK ± decays followed byDdecaying to theCP-even final stateK + K − and CP-odd final state$$ {K}_S^0{\pi}^0 $$ K S 0 π 0 , whereDis an admixture ofD 0 and$$ {\overline{D}}^0 $$ D ¯ 0 states. These decays are sensitive to the Cabibbo-Kobayashi-Maskawa unitarity-triangle angleϕ 3 . The results are based on a combined analysis of the final data set of 772×10 6 $$ B\overline{B} $$ B B ¯ pairs collected by the Belle experiment and a data set of 198×10 6 $$ B\overline{B} $$ B B ¯ pairs collected by the Belle II experiment, both in electron-positron collisions at the Υ(4S) resonance. We measure the CP asymmetries to be$$ \mathcal{A} $$ A CP+ = (+12.5±5.8±1.4)% and$$ \mathcal{A} $$ A CP− = (−16.7±5.7±0.6)%, and the ratios of branching fractions to be$$ \mathcal{R} $$ R CP+ = 1.164±0.081±0.036 and$$ \mathcal{R} $$ R CP− = 1.151±0.074±0.019. The first contribution to the uncertainties is statistical, and the second is systematic. The asymmetries$$ \mathcal{A} $$ A CP+ and$$ \mathcal{A} $$ A CP− have similar magnitudes and opposite signs; their difference corresponds to 3.5 standard deviations. From these values we calculate 68.3% confidence intervals of (8.5 ° <ϕ 3 < 16.5 ° ) or (84.5 ° <ϕ 3 < 95.5 ° ) or (163.3 ° <ϕ 3 < 171.5 ° ) and 0.321 B< 0.465.

Physics↗

DOE OSTI2024

Study of Υ(10753) decays to π+π−Υ(nS) final states at Belle II

Abstract We present an analysis of the processe + e − →π + π − Υ(nS) (wheren= 1, 2, or 3) reconstructed in 19.6 fb −1 of Belle II data during a special run of the SuperKEKB collider at four energy points near the peak of the Υ(10753) resonance. By analyzing the mass distribution of theπ + π − Υ(nS) system and the Born cross sections of thee + e − →π + π − Υ(nS) process, we report the first observation of Υ(10753) decays to theπ + π − Υ(1S) andπ + π − Υ(2S) final states, and find no evidence for decays toπ + π − Υ(3S). Possible intermediate states in theπ + π − Υ(1S,2S) transitions are also investigated, and no evidence for decays proceeding via the$$ {\pi}^{\mp }{Z}_b^{\pm } $$ π ∓ Z b ± orf 0 (980)Υ(nS) intermediate states is found. We measure Born cross sections for thee + e − →π + π − Υ(nS) process that, combined with results from Belle, obtain the mass and width of Υ(10753) to be (10756.6 ± 2.7 ± 0.9) MeV/c 2 and (29.0 ± 8.8 ± 1.2) MeV, respectively. The relative ratios of the Born cross sections at the Υ(10753) resonance peak are also reported for the first time.

Physics↗

DOE OSTI2024

Test of light-lepton universality in τ decays with the Belle II experiment

We present a measurement of the ratio R µ = $\mathcal{B}$($τ^- → µ^-\overline{ν}_µν_τ$)/$\mathcal{B}(τ^- → e^-\overline{ν}_eν_τ$) of branching fractions B of the τ lepton decaying to muons or electrons using data collected with the Belle II detector at the SuperKEKB e + e - collider. The sample has an integrated luminosity of 362 ± 2 fb -1 at a centre-of-mass energy of 10.58 GeV. Using an optimised event selection, a binned maximum likelihood ft is performed using the momentum spectra of the electron and muon candidates. The result, R µ = 0.9675 ± 0.0007 ± 0.0036, where the first uncertainty is statistical and the second is systematic, is the most precise to date. It provides a stringent test of the light-lepton universality, translating to a ratio of the couplings of the muon and electron to the W boson in τ decays of 0.9974 ± 0.0019, in agreement with the standard model expectation of unity.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2024

Measurement of the branching fractions of $$ \overline{B} $$ → D()K−$$ {K}_{(S)}^{\left(\ast \right)0} $$ and $$ \overline{B} $$ → D()$$ {D}_s^{-} $$ decays at Belle II

Abstract We present measurements of the branching fractions of eight$$ {\overline{B}}^0 $$ B ¯ 0 →D (*)+ K − $$ {K}_{(S)}^{\left(\ast \right)0} $$ K S ∗ 0 ,B − →D (*)0 K − $$ {K}_{(S)}^{\left(\ast \right)0} $$ K S ∗ 0 decay channels. The results are based on data from SuperKEKB electron-positron collisions at the Υ(4S) resonance collected with the Belle II detector, corresponding to an integrated luminosity of 362 fb −1 . The event yields are extracted from fits to the distributions of the difference between expected and observedBmeson energy, and are efficiency-corrected as a function ofm(K − $$ {K}_{(S)}^{\left(\ast \right)0} $$ K S ∗ 0 ) andm(D (*) $$ {K}_{(S)}^{\left(\ast \right)0} $$ K S ∗ 0 ) in order to avoid dependence on the decay model. These results include the first observation of$$ {\overline{B}}^0 $$ B ¯ 0 →D + K − $$ {K}_S^0 $$ K S 0 ,B − →D* 0 K − $$ {K}_S^0 $$ K S 0 , and$$ {\overline{B}}^0 $$ B ¯ 0 →D* + K − $$ {K}_S^0 $$ K S 0 decays and a significant improvement in the precision of the other channels compared to previous measurements. The helicity-angle distributions and the invariant mass distributions of theK − $$ {K}_{(S)}^{\left(\ast \right)0} $$ K S ∗ 0 systems are compatible with quasi-two-body decays via a resonant transition with spin-parityJ P = 1 − for theK − $$ {K}_S^0 $$ K S 0 systems andJ P = 1 + for theK − K* 0 systems. We also present measurements of the branching fractions of four$$ {\overline{B}}^0 $$ B ¯ 0 →D (*)+ $$ {D}_s^{-} $$ D s − ,B − →D (*)0 $$ {D}_s^{-} $$ D s − decay channels with a precision compatible to the current world averages.

Physics↗

DOE OSTI2025

Search for lepton-flavor-violating ${\tau }^{-}\to {{\ell}}^{-}{K}_{s}^{0}$ decays at Belle and Belle II

We present the results of a search for charged-lepton-flavor violating decays ${\tau }^{-}\to {{\ell}}^{-}{K}_{s}^{0}$, where ℓ − is either an electron or a muon. We combine e + e − data samples recorded by the Belle II experiment at the SuperKEKB collider (428 fb −1 ) with samples recorded by the Belle experiment at the KEKB collider (980 fb −1 ) to obtain a sample of 1.3 billion e + e − → τ + τ − events. We observe 0 and 1 events and set 90% confidence level upper limits of 0.8 × 10 −8 and 1.2 × 10 −8 on the branching fractions of the decay modes ${\tau }^{-}\to {e}^{-}{K}_{S}^{0}$ and ${\tau }^{-}\to {\mu }^{-}{K}_{S}^{0}$, respectively. These are the most stringent upper limits to date.

beyond Standard Model↗