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DOE OSTI2024

Pion gravitational form factors in the QCD instanton vacuum. I

The pion form factors of the QCD energy-momentum tensor (EMT) are studied in the instanton liquid model (ILM) of the QCD vacuum. In this approach, the breaking of conformal symmetry is encoded in the form of stronger-than-Poisson fluctuations in the number of instantons. For the trace of the EMT, it is shown that the gluonic trace anomaly term contributes half the pion mass, with the other half coming from the quark-mass-dependent σ term. The Q 2 dependence of the form factors is governed by glueball and scalar meson exchanges. For the EMT, the spin-0 (trace) and spin-2 (traceless rank-2 tensor) form factors are computed at next-to-leading order in the instanton density using effective quark operators. Relations between the gluon and quark contributions to the EMT form factors are derived. The form factors are also expressed in terms of the pion light-front wave functions in the ILM. The results at the low resolution scale of the inverse instanton size are evolved to higher scales using the renormalization group equation. The ILM results compare well with those of recent lattice QCD calculations. Published by the American Physical Society 2024

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2024

Qualitative Conditions for Reasonable Estimates of Kerma Using Total and Kerma Cross Section Attenuation of Photons

Performing a full adjoint simulation in the Integrated Tiger Series (ITS) can be time consuming to obtain statistically significant results. The ray-trace capability in ITS allows for rapid scoping calculations of the uncollided kerma from photon sources without needing to run a full adjoint simulation. However, the uncollided estimate will always underestimate the full-physics kerma since it neglects scattered radiation, and under certain conditions, the result from the capability may not provide a sufficiently accurate estimate of the full-physics kerma. To exemplify the conditions in which the capability provides reasonable estimates, two problem geometries with different materials are simulated using the full adjoint capability as well as the ray-trace capability with a total cross section treatment and a new kerma-attenuation cross-section treatment. The results are then compared to show under which conditions the estimates are accurate. Reasonable estimates are provided from the ray-trace feature when there is minimal scattering into a region of interest occurring, such as with low-Z material and when the photons travel through small amounts of material.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2026

Knowledge Graph for End-to-End Traceability of an Integrated Human-Earth System Model

Integrated human-Earth system models inform energy-water-land system dynamics and policies, yet their results are difficult to trace through input-data, model structure, scenario configurations, and solved outputs. Because this information is siloed across disconnected artifacts, process-based IAMs have historically lacked a unified, queryable representation. Such lack of traceability prevents researchers from systematically isolating the multi-sector drivers of complex outcomes (such as tracing water-scarcity results back to distant energy-system dynamics) or conducting holistic uncertainty attribution across hundreds of interacting parameters. To address this concern, our work documents the software engineering process of a knowledge graph that unifies these four layers for the Global Change Analysis Model (GCAM-USA_Reference scenario, GCAM v9.1). The graph was built as a relational property graph in DuckDB from the run’s own artifacts: the input-preparation dependency map (gcamdata chunk map), the model’s XML input files, the run configuration, and the results database (BaseX), successfully mapping the model’s declared structure. The resulting graph comprises 204,321 nodes and 1,687,814 edges across 16 node types and 15 edge types, with approximately 16.3 million time-series values stored separately to maintain structural efficiency. To ensure representation fidelity, every edge carries an epistemic-status annotation recording the warrant for the relationship (structural, provenance, dependency, or model-derived), and a machine-readable provenance ledger classifying the origin of every schema element. Evaluation against a fixed five-benchmark suite with locked baselines reports zero structural orphans, zero dangling edge endpoints, and 100% of output-producing technologies traceable to raw input files. Two interactive interfaces present the graph, including a serverless browser application built on DuckDB-Wasm. By establishing the first end-to-end provenance framework for an IAM, this work enables researchers and scientists to systematically audit complex policy scenarios, debug model structures, and trace policy-relevant outputs to their data origins in real time.

Artifical Intelligence↗

DOE OSTI2025

Kinematic Evidence for Bipolar Ejecta Flows in the Galactic Supernova Remnant W49B

W49B is a unique Galactic supernova remnant with centrally peaked, “bar”-like ejecta distribution, which was once considered evidence for a hypernova origin that resulted in a bipolar ejection of the stellar core. However, chemical abundance measurements contradict this interpretation. Closely connected to the morphology of the ejecta is its velocity distribution, which provides critical details for understanding the explosion mechanism. We report the first ever observational constraint on the kinematics of the ejecta in W49B using the Resolve microcalorimeter spectrometer on the X-ray Imaging and Spectroscopy Mission (XRISM). Using XRISM/Resolve, we measured the line-of-sight velocity traced by the Fe Heα emission, which is the brightest feature in the Resolve spectrum, to vary by ±300 km s −1 with a smooth east-to-west gradient of a few tens of kilometers per second per parsec along the major axis. Similar trends in the line-of-sight velocity structure were found for other Fe-group elements Cr and Mn, traced by the Heα emission, and also for intermediate-mass elements Si, S, Ar, and Ca, traced by the Lyα emission. The discovery of the east–west gradient in the line-of-sight velocity, together with the absence of a twin-peaked line profile or enhanced broadening in the central region, clearly rejects the equatorially expanding disk model. In contrast, the observed velocity structure suggests bipolar flows reminiscent of a bipolar explosion scenario. An alternative scenario would be a collimation of the ejecta by an elongated cavity sculpted by bipolar stellar winds.

High resolution spectroscopy↗

DOE OSTI2025

The Elements of Life, Photosynthesis and Genomics

I am a Professor of Biochemistry, Biophysics and Structural Biology and Plant and Microbial Biology at the University of California in Berkeley. I was born and raised in India, emigrated to the United States to attend university, earning a B.S. in Molecular Biology and a Ph.D. in Biochemistry at the University of Wisconsin in Madison. Following post-doctoral studies with Lawrence Bogorad at Harvard University where I became interested in genetic control of trace element quotas, I joined the department of Chemistry and Biochemistry at UCLA. One of the first to appreciate essential trace metals as potential regulators of gene expression, I articulated the details of the nutritional Cu regulon in Chlamydomonas. In parallel, I used genetic approaches to discover the genes governing missing steps in tetrapyrrole metabolism, including the attachment of heme to apocytochromes in the thylakoid lumen and the factors catalyzing the formation of ring V in chlorophyll. After biochemistry and classical genetics, I embraced genomics, taking a leadership role on the Joint Genome Institute’s efforts on the Chlamydomonas genome and more recently, contributing to high quality assemblies of several genomes in the green algal radiation, and large transcriptomic and proteomic datasets — focusing on the diel metabolic cycle in synchronized cultures and acclimation to key environmental and nutritional stressors — that are well-used and appreciated by the community. Finally, a new venture in Berkeley is the promotion of Auxenochlorella protothecoides as the true “green yeast” and as a platform for engineering algae to produce useful bioproducts.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2025

Effect of seasonal anoxia on geochemical cycling in a stratified pond: Comparison to cooler pond conditions 40 years ago

Seasonal stratification in temperate lakes deeper than a few meters creates favorable conditions for pronounced vertical redox zones, often resulting in anaerobic hypolimnions and significant geochemical changes. Here, this study examined thermocline formation and trace element behavior in a seasonally stratified pond amid rising air temperatures. Over two years, data were collected from Pond B at the US Department of Energy Savannah River Site in Aiken, South Carolina. Pond B, a man-made monomictic reservoir, received cooling water from a nuclear reactor from 1961 to 1964. Strong thermal stratification forms a distinct thermocline in May and progresses downward until November. Compared to the 1980s, this study shows a delayed onset and extended duration of stratification. The prolonged summer stratification reduces deep water oxygen replenishment, extending hypoxic conditions. Trace and major elements sampled in the water column revealed strong correlations between As, Fe, and Mn profiles, with concentrations increasing by 1–2 orders of magnitude in the anaerobic hypolimnion. This period captured the seasonal transition from winter mixing to summer stratification to fall overturn. Under anoxic conditions, Fe(III) reduces to Fe(II) in the sediment, releasing dissolved iron into the water column. The extended anoxic periods likely promoted arsenic release from sediments. Prolonged anoxia may enhance arsenic mobilization and solubility in the lake. This study illustrates how climate-induced changes in seasonal stratification of contaminated waters can convert contaminant sinks into sources, offering insights into the cycling of arsenic and other dissolved ions in stratified lakes and their implications for water quality management.

Anoxic conditions↗

DOE OSTI2025

Fast physics-based launcher optimization for electron cyclotron current drive

With the increased urgency to design fusion pilot plants, fast optimization of electron cyclotron current drive (ECCD) launchers is paramount. Traditionally, this is done by coarsely sampling the 4D parameter space of possible launch conditions consisting of (1) the launch location (constrained to lie along the reactor vessel), (2) the launch frequency, (3) the toroidal launch angle, and (4) the poloidal launch angle. For each initial condition, a ray-tracing simulation is performed to evaluate the ECCD efficiency. Unfortunately, this approach often requires a large number of simulations (sometimes millions in extreme cases) to build up a dataset that adequately covers the plasma volume, which must then be repeated every time the design point changes. Here we adopt a different approach. Rather than launching rays from the plasma periphery and hoping for the best, we instead directly reconstruct the optimal ray for driving current at a given flux surface using a reduced physics model coupled with a commercial ray-tracing code. Repeating this throughout the plasma volume requires only hundreds of simulations, constituting a significant speedup. The new method is validated on two separate example tokamak profiles, and is shown to reliably drive localized current at the specified flux surface with the same optimal efficiency as obtained from the traditional approach.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2024

Development and Experimental Optimization of High-Temperature Modeling Tools and Methods for Concentrated Solar Power Particle - Systems

A novel, open-source radiative modeling toolset was developed to extend the functionality of particle-based modeling software (e.g. discrete element method (DEM)) to environmental conditions relevant to concentrated solar power applications. This toolset was optimized for deployment on desktop workstations instead of high-performance computing systems, to render such tools more accessible to the research community. Both particle-based modeling and radiative exchange modeling are computationally expensive and often require specialized programming expertise, making these methods cumbersome to use. Recent developments in DEM software by DCS Computing have greatly reduced these challenges, providing a graphical-user-interface based platform and modeling optimization for desktop workstations, HPCs, and cloud computing. The University of Dayton leveraged the experience of DCS Computing in developing a user-friendly, open-source radiative heat transfer expansion for DEM modeling. The University of Dayton DEM+ radiative modeling toolset was developed using a combination of fundamental experimental measurements, modeling, and simplified flow experiments over a range of temperatures and flow conditions. The toolset provides researchers with access to multiple radiative models including an accelerated Monte-Carlo Ray Tracing (application agnostic, highly computationally expensive), an expanded database of distance-based approximations (application limited, computationally light), and a weighted blending of the two methods capable of achieving over 90% reduction in computation time with equivalent accuracy compared to Monte-Carlo Ray Tracing. Through a graphical user interface, users can customize the radiative models to match their desired accuracy and available computational resources, improving access to particle based modeling for the research community. Ceramic sintered bauxite proppants were used in modeling and experimentally as a baseline. Both the radiative heat transfer and flow properties for particulate systems were investigated at elevated temperatures up to 800 °C. The major accomplishments for this work include a verified, open-source radiative modeling toolset to be distributed amongst the research community and the fabrication of three small-scale test facilities to investigate particle behavior and tune DEM flow properties for operation up to 800 °C. The findings have been shared with the research community via conference modeling workshops, deployment of the tools in DCS Computing Aspherix®, and open-source access to the developed radiative modeling tool. The development of next-generation CSP facilities and thermal energy storage systems based on ceramic particles requires providing access to computationally efficient and accurate modeling tools. Particles will experience a wide range of environments (20-800 °C) and handling conditions (dilute curtains or dense packing), requiring specially designed and optimized equipment. Optimizing solid particle physics models and establishing best-practices for particle modeling in CSP environments will assist researchers with designing optimized equipment, accelerating the deployment of more economically-competitive CSP facilities.

14 SOLAR ENERGY↗

DOE OSTI2026

Elevating SolTrace's Capabilities for the Next Generation of Concentrating Solar Analysis

SolTrace is an open-source Monte Carlo ray tracing software developed at NREL. SolTrace can characterize concentrating solar thermal (CST) collector optical performance and is CST technology agnostic. Shown in Fig. 1, SolTrace is a foundational tool in NREL's CST system and component modeling suite. SolTrace's generic surface elements can flexibly model novel collector and receiver designs to predict spatial and temporal flux distributions - critical to understand for CST component design, performance prediction, and system integration. Since its initial development, SolTrace has over 1,650 references on Google Scholar, over 9,800 downloads since 2017, and has served the CST research and development community as a benchmark of 3rd party verification. SolTrace provides users with many options for defining surface shape and boundaries. However, SolTrace provides limited documentation which can result in a steep learning curve for new users. Additionally, SolTrace lacks the computational performance required to evaluate optical performance of a CST system over the course of a year and/or iteratively over design parameters in a timely manner. To address this, we are working towards a new release of SolTrace that enables increased computational throughput by implementing ray tracing acceleration structures and enabling GPU parallelization. Additionally, we are working to improve SolTrace's usability, accessibility, and maintainability by (1) automating solar position time-dependent simulation processes, (2) creating general CST collector templates of grouped elements, (3) updating the user interface to better visualize model inputs and outputs, and (4) creating a user support network through forums, "how to" videos, and documentation.

14 SOLAR ENERGY↗

DOE OSTI2024

First Principles Study of Aluminum Doped Polycrystalline Silicon as a Potential Anode Candidate in Li‐ion Batteries

Addressing sustainable energy storage remains crucial for transitioning to renewable sources. While Li‐ion batteries have made significant contributions, enhancing their capacity through alternative materials remains a key challenge. Micro‐sized silicon is a promising anode material due to its tenfold higher theoretical capacity compared to conventional graphite. However, its substantial volumetric expansion during cycling impedes practical application due to mechanical failure and rapid capacity fading. A novel approach is proposed to mitigate this issue by incorporating trace amounts of aluminum into the micro‐sized silicon electrode using ball milling. Density functional theory (DFT) is employed to establish a theoretical framework elucidating how grain boundary sliding, a key mechanism involved in preventing mechanical failure is facilitated by the presence of trace aluminum at grain boundaries. This, in turn, reduces stress accumulation within the material, reducing the likelihood of failure. To validate the theoretical predictions, capacity retention experiments are conducted on undoped and Al‐doped micro‐sized silicon samples. In conclusion, the results demonstrate significantly reduced capacity fading in the doped sample, corroborating the theoretical framework and showcasing the potential of aluminum doping for improved Li‐ion battery performance.

25 ENERGY STORAGE↗

DOE OSTI2025

The no boundary density matrix

We discuss a no-boundary proposal for a subregion of the universe. In the classical approximation, this density matrix involves finding a specific classical solution of the equations of motion with no boundary. Beyond the usual no boundary condition at early times, we also have another no boundary condition in the region we trace out. We can find the prescription by starting from the usual Hartle-Hawking proposal for the wavefunction on a full slice and tracing out the unobserved region in the classical approximation. We discuss some specific subregions and compute the corresponding solutions. These geometries lead to phenomenologically unacceptable probabilities, as expected.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2025

Absolute entropy and the observer’s no-boundary state

We investigate the no-boundary proposal for closed universes with an observer. We argue that the observer’s no-boundary state is the identity operator on the physical Hilbert space, i.e., the maximum entropy state and show this explicitly in Jackiw-Teitelboim gravity. Geometrically, the no-boundary state is a bra-ket wormhole. Expectation values in the no-boundary state provide a trace for the observer’s algebra, which allows one to define von Neumann entropy for observers in different universes as the relative entropy with respect to the no-boundary state. This result is consistent with all previously discussed cases of traces for invariantly defined regions.

Cosmological models↗

DOE OSTI2025

Sample screening of uranium ore concentrates using portable spectrophotometers: investigating the correlation between visible colors and chemical signatures

A research collaboration between the Japan Atomic Energy Agency and the Department of Energy’s National Nuclear Security Administration examined nuclear forensic signatures and analytical methods for tracing the origins of uranium ore concentrates (UOCs). Here, this study focuses on utilizing portable spectrophotometers capable of reflectance measurements in the visible light spectrum as a potential rapid screening tool for nuclear forensics analysis. Unlike laboratory-based near-infrared spectroscopy or digital image analysis, this research investigated the potential to correlate visible color measurements with key nuclear forensics signatures using seven types of UOC samples with known origins and three UOC certified reference materials. Results demonstrated that distinct color groups, quantified using CIELAB values, correlated with major uranium compounds. Furthermore, the findings indicated that trace elements can influence the UOC colors, providing additional insights into material characteristics. Although this approach requires further validation across a broader range of UOC species, this study demonstrated that simple colorimetric analysis using visible spectrophotometry, which does not require complex sample preparation or data processing, can serve as a practical and novel rapid tool for preliminary screening and attribution in nuclear forensics investigations.

and nuclear chemistry↗

DOE OSTI2026

A case study on the use of carbon sticky tabs for microbeam uranium isotope measurement with an emphasis on understanding the influence of subtle variations in substrate composition

In this paper we integrate laser induced breakdown spectroscopy (LIBS), large geometry secondary ion mass spectrometry (LG-SIMS), laser ablation—multi collector—inductively coupled plasma—mass spectrometry (LA-MC-ICP-MS), and trace elemental compositions obtained by bulk digestion from a suite of commercially available carbon sticky tabs to determine if subtle variations in the tab’s composition can be tied to shifts in the observed uranium isotopic composition of the IRMM-2020 standard relative to its ‘true’ value. The results suggest that, although clear differences exist in the relative abundances of carbon and hydrogen across the various carbon sticky tabs examined, as well as differences in their trace elemental and total uranium concentrations, these differences do not appear to influence the LG-SIMS or LA-MC-ICP-MS uranium isotope ratio measurements, or the appearance of the uranium mass spectrum scans. Instead, the quality (i.e., precision and accuracy) of the LG-SIMS and LA-MC-ICP-MS results are directly proportional to the observed signal intensity at the time of analysis. For the LG-SIMS measurements, there does appear to be a direct correlation between 235U1H hydride formation rates and vacuum conditions within the instrument’s analytical chamber. Furthermore, none of the carbon sticky tabs examined by LG-SIMS displayed evidence of elevated background uranium content. While a preliminary correlation was observed between the uranium isotope background signal during LA-MC-ICP-MS and the total uranium concentrations determined by isotope dilution, none of the tabs displayed a high enough analytical background to affect the isotope ratio measurements.

Zirakparvar, Alex [ORNL] (ORCID:0000000337797730)↗

DOE OSTI2025

Smart culture medium optimization for recombinant protein production: Experimental, modeling, and AI/ML-driven strategies

Recombinant protein production (RPP) is central to biotechnology, where recombinant proteins are used as either end products or catalysts in the synthesis of chemicals, fuels, and materials. Among the major cost drivers, culture medium plays a pivotal role in determining protein yield and quality. This review presents a comprehensive perspective on the critical stages of “smart” culture medium optimization: planning, screening, modeling, optimization, and validation. In the planning stage, we examine the nutritional and energetic roles of medium components, including carbon, nitrogen, amino acids, salts, and trace metals, and their impacts on culture parameters such as pH, oxidative state, and osmolality. We highlight the variability in trace metal content due to water sources, culture vessels, and raw materials, which can substantially influence RPP. The screening stage covers Design of Experiments (DoE) approaches, assessing their theoretical basis, implementation, and limitations. For modeling, we describe methods that integrate experimental data to develop predictive models for smart medium formulation. Model-based optimization strategies can then be employed to select optimal media compositions for a given application. The validation stage aims to evaluate model predictions and provide feedback for model training and refinement. Finally, we survey mechanistic and artificial intelligence/machine learning (AI/ML)-driven models as integrated, transformational tools for predictive modeling of bioprocess conditions, nutrient availability, cellular metabolism, and protein quality, with the goal of optimizing culture media to enhance protein yields while reducing costs and environmental impact. We conclude by addressing the challenges of translating laboratory-scale medium optimization to industrial-scale settings and exploring future AI/ML-driven approaches that may overcome current bottlenecks and accelerate medium design for RPP. Overall, this review provides a unified framework for advancing smart medium design in RPP.

Artificial Intelligence/Machine Learning (AI/ML)↗

DOE OSTI2026

Adsorption-based direct air capture using hierarchical porous composites prepared via confined-space crystallization

Capturing CO₂ at trace concentration remains a critical challenge in sustainable carbon management via adsorption, as conventional adsorbents suffer from low CO₂ selectivity, poor moisture tolerance, and energy-intensive regeneration requirements. Here, we report a hierarchical Ba²⁺-exchanged silicoaluminophosphate (Ba²⁺-CSAPO-34) composite synthesized via confined-space crystallization within an activated carbon matrix. Comprehensive characterization revealed a confined nucleation mechanism and the successful incorporation of Ba²⁺ active sites within the SAPO-34 framework, achieved via a two-step liquid ion-exchange protocol. The core-shell architecture combines the selective CO₂ binding of Ba²⁺-functionalized SAPO-34 with the hydrophobic protection of the carbon shell. Fixed-bed adsorption tests demonstrated strong CO₂ binding (at 500-2500 ppm), no roll-up, and effective suppression of water affinity, while maintaining high selectivity even at 90% relative humidity. A phenomenological adsorption model, validated against dynamic breakthrough data, accurately predicted dynamic adsorption behavior under real-world operating conditions, enabling rational process design for direct air capture (DAC) and closed-loop life support systems. Furthermore, these results establish Ba²⁺-CSAPO-34 as a scalable, moisture-resistant adsorbent that addresses key limitations in trace CO₂ capture, advancing practical implementation of carbon removal technologies.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2025

Probing Cretaceous-Paleogene crustal thickness in southern Tibet using quartz-zircon chronobarometry

Knowledge of the crustal thickness history of southern Tibet during the India-Asia collision is key to understanding what deformation mechanisms accommodated northward propagating crustal shortening. Thermoisotopic models suggest that a relatively thin margin of southern Asia persisted from ca. 200 to 45 Ma whereas trace element paleodepth proxies are interpreted to indicate a thinning phase from ca. 100 to 65 Ma when the crust reached ∼30 km-thickness. As neither of these methods directly measures crustal thickness, resolution of this conflict awaits development of a method that can. Here, in this study, we place bounds on the thickening history of southern Tibet using coupled quartz-zircon thermobarometry and U-Pb geochronology of granitoid plutons in the Gangdese batholith. We find that crustal thicknesses were as high (or higher) as 60–75 km at 65 Ma, or 10–15 Ma prior to the onset of hard continental collision. Magmatic inflation in the lower crust likely contributed to crustal thickening and thermal weakening of the lower crust, suggesting that pure shear in the lower crust was likely the primary accommodation mechanism for N-S shortening during collision. These data are in partial agreement with results of thermoisotopic models of crustal thickness but contradict thickness histories derived from empirical trace element proxies.

Chronobarometry↗

DOE OSTI2026

In-situ observations of cyclic deformation in an extruded Mg-2Nd-1Y-0.1Zr-0.1Ca alloy

In this study, the evolution of deformation mechanisms during cyclic loading in an extruded, solution-treated Mg–2Nd–1Y–0.1Zr–0.1Ca alloy was investigated using a combination of in-situ loading, scanning electron microscopy (SEM), electron backscatter diffraction (EBSD), and focused ion beam (FIB) nanofabrication. The initial microstructure exhibited a random crystallographic texture with no preferred grain orientation. Flat, rectangular dog-bone specimens were subjected to load-controlled, fully reversed fatigue for 50 cycles, during which the same region was sequentially mapped to track microstructural changes. After 10 cycles of loading deformation twins were observed. During tensile reloading detwinning or narrowing of those twinned regions occurred. After 20 cycles, detwinning ceased and residual twins remained in the material. SEM imaging revealed numerous surface slip traces after cyclic loading. EBSD-assisted slip trace analysis identified the activation of prismatic and pyramidal < c+a> slip systems during low-cycle fatigue. Site-specific scanning transmission electron microscopy (STEM) further revealed that deformation was also accommodated by basal < a> slip and the dissociation of < c+a> dislocations. Center-of-symmetry (COS) analysis confirmed that the dissociation of < c+a> dislocations resulted in the formation of I₁ intrinsic stacking faults after cyclic loading. These findings provide new insights into the complex interplay of dislocation mechanisms governing fatigue deformation in rare-earth-containing Mg alloys.

Cyclic deformation↗