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DOE OSTI2024

Optimization of the artificial viscosity in Lagrangian staggered discretization codes. Modeling 1D stand-alone shock - case study

We have developed new measures of errors for numerical shock. The new approach is based on analysis of the structure function, and separation of the errors related to oscillations and shock width, which also include error in the position of the ”center” of the numerical shock. We have demonstrated that those measures correctly characterize the numerical solution. We introduced an objective function in, which both types of errors are weighted, and presented optimal values of the coefficients of the linear and quadratic viscosity for different weights and different Mach numbers.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

Summary of Expansions and Updates in R&D GREET ® 2024

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2025

Summary of Expansions and Updates in R&D GREET® 2024 Rev.1

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2025

Summary of Expansions and Updates in R&D GREET® 2025

The research and development (R&D) version of Greenhouse gases, Regulated Emissions, and Energy use in Technologies (GREET®) model, or R&D GREET, is developed by Argonne National Laboratory (Argonne) with the support of the U.S. Department of Energy (DOE) and other federal agencies. R&D GREET is a life cycle analysis (LCA) model, structured to systematically examine the energy and environmental effects of a wide variety of transportation fuels and vehicle technologies in all transportation sub-sectors (i.e., road, air, marine, and rail) and other end-use sectors, and energy technology systems. Argonne has expanded and updated the model in many areas in R&D GREET 2025. This report provides a summary of the expansions and updates. R&D GREET is designed as an attributional LCA model, but specific consequential effects for certain pathways are included by default when they are scientifically important and/or highly policy relevant. For example, two major consequential elements – induced land use change (ILUC) for biofuels and avoided emissions for certain RNG-based pathways – are implemented by default in R&D GREET because they are highly relevant to our user base and crucial for a comprehensive evaluation of the environmental effects of these technologies. In a future version of R&D GREET, these consequential elements for biofuels and RNG could be more clearly distinguished from core attributional results. We will consider adding a highly visible toggle that would allow users to turn off or adjust these consequential impacts.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2026

Principles and Options for Designing Battery Energy Storage Zoning Ordinances

Deployment of battery energy storage (BESS) systems, both standalone and as part of hybrid systems paired with generation, has rapidly increased in the United States in recent years as utilities and communities have deployed storage to improve electric grid reliability and act as a cost-effective alternative to larger grid infrastructure. The modular nature of BESS technologies means systems may be built near other existing land uses, creating the potential for conflicts with neighboring landowners that can be managed and mitigated through zoning and permitting requirements established by local jurisdictions. While many cities and counties have adopted ordinances specific to BESS into their local zoning codes, these ordinances vary significantly in their requirements and level of detail. Meanwhile, many other jurisdictions, including those home to proposed or existing BESS projects, lack any specific language related to BESS in their zoning codes. Local planning and zoning officials have limited capacity and may lack the familiarity with BESS technologies needed to develop ordinances or otherwise make reasonable zoning decisions that balance safety, community impacts, and other goals. The resulting uncertainty at the local zoning level has led developers to withdraw projects in some areas and has spurred moratoria or bans on energy storage projects in others. This report intends to provide practical resources for practitioners interested in reasonable and effective local regulation of battery energy storage. It does not present a model zoning ordinance, but rather is intended to complement model ordinances developed by others by providing additional context and analysis regarding the structure of energy storage zoning ordinances and the decision points for local officials. Zoning ordinances at the city, town, and county level across the U.S. were surveyed alongside two template model ordinances to identify common elements and options for regulating the zoning and siting of BESS. Common elements identified and analyzed include definitions and general requirements, including cutoffs or tiers used to apply regulations to different system sizes and the permitted zones where jurisdictions allow BESS to be sited; visual, noise, and aesthetic requirements, including property line setbacks, fencing and visual screening, noise, and lighting requirements; and safety and planning requirements, such as site plans, decommissioning plans or funds, and requirements for access by emergency services. The report also summarizes some of the more unique regulations, including those that place additional restrictions on BESS at the local level.

25 ENERGY STORAGE↗

DOE OSTI2026

Quantum science with arrays of metastable helium-3 atoms

The motion of atoms in programmable optical tweezer arrays offers many new opportunities for neutral atom quantum science. These include inter- and intra-site atom motion for resource-efficient implementations of fermionic and bosonic modes, respectively, as well as tweezer transport for efficient compilation of arbitrary circuits. However, the exploitation of atomic motion for all three purposes and others is limited by the inertia of the atoms. We present a comprehensive architectural blueprint for the use of fermionic metastable helium-3 (He) atoms -- the lightest trappable atomic species -- in programmable optical tweezer arrays. This includes a concrete analysis of atomic structure considerations as well as Rydberg-mediated interactions. We show that inter-tweezer hopping of He atoms can be faster than previous demonstrations with lithium-6. We also demonstrate a new toolbox for encoding and manipulating qubits directly in the tweezer trap potential, uniquely enabled by the light mass of He. Finally, we provide several examples of new opportunities for fermionic quantum simulation and computation that leverage the transport and inter-tweezer hopping of He atom arrays. These tools present new methods to improve the resource efficiency of neutral atom quantum science that may also enable quantum simulations of lattice gauge theories and quantum chemistry outside the Born-Oppenheimer approximation

Li, Zheyuan↗

DOE OSTI2025

InterGraph-CPS: A Graph-Theoretic Approach to Characterize Cross-Domain Cyber-Physical Interdependencies and Uncertainties in Electric Grid Systems for Improved Decision-Making in Operation and Response

Critical infrastructure systems such as the electric grid are increasingly cyber-physical; yet, despite the cyber-physical characteristics of critical infrastructure systems, the physical process system and communication/control network system are traditionally analyzed in siloes. As these systems become more cyber-physical, it is crucial that models and methods are available to assess the cyber physical system (CPS) interdependencies, characteristics, and event propagation for improved planning, operation, and response. Thus, we proposed an integrated structural and temporal CPS interdependency analysis framework, InterGraph-CPS, that provides insight into the CPS function during normal operation as well as disturbances. This integrated structural and temporal interdependency framework is uniquely designed for assessing CPSs by account for the challenges of analyzing cyber and physical data streams together due to data availability, data type, and time scale differences. By leveraging both structural (e.g., graph analysis) and temporal (e.g., data analytics) techniques, different CPS behaviors and configurations can be accounted for.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2026

The incommensurate modulation of tetragonal tungsten bronze quantified by high resolution 4D STEM

Many members of the tetragonal tungsten bronze (TTB) family of oxides display an incommensurate periodic lattice distortion, the nature of which has been the subject of some controversy. Here we present a study of this structural modulation in the relaxor ferroelectric Ba 5 SmSn 3 Nb 7 O 30 (BSSN) by quantitative scanning transmission electron microscopy (STEM). Additionally, we characterize the modulation in BSSN by employing a fast, pixelated direct electron detector to perform high resolution phase contrast STEM imaging of the crystalline lattice. By quantitatively analyzing the images, we visualize the atomic structural correlations present in the material on both the cation and anion sublattices. This analysis reveals the incommensurate structure to have an octahedral tilting pattern and cooperative A2 site cation displacements, analogous to an Ama2 commensurate cell. Finally, we show that the modulation is composed of a structural motif with a period of 3 x $d_{1\bar{1}0}$ and modified by discommensurations, likely arise from frustrated octahedral tilting in the odd-valued periodicity.

Differential phase contrast↗

DOE OSTI2025

ThinCurr: An open-source 3D thin-wall eddy current modeling code for the analysis of large-scale systems of conducting structures

In this paper we present a new thin-wall eddy current modeling code, ThinCurr, for studying inductively-coupled currents in 3D conducting structures -- with primary application focused on the interaction between currents flowing in coils, plasma, and conducting structures of magnetically-confined plasma devices. The code utilizes a boundary finite element method on an unstructured, triangular grid to accurately capture device structures. The new code, part of the broader Open FUSION Toolkit, is open-source and designed for ease of use without sacrificing capability and speed through a combination of Python, Fortran, and C/C++ components. Scalability to large models is enabled through use of hierarchical off-diagonal low-rank compression of the inductance matrix, which is otherwise dense. Ease of handling large models of complicated geometry is further supported by automatic determination of supplemental elements through a greedy homology approach. Here, a detailed description of the numerical methods of the code and verification of the implementation of those methods using cross-code comparisons against the VALEN code and Ansys commercial analysis software is shown.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2025

Electromagnetic Analysis of ITER Electron Cyclotron Emission Components and Support Structures for the Preliminary Design Review

The ITER electron cyclotron emission (ECE) diagnostic system is located at Design Shield Module (DSM) 2, Equatorial Port (EP) 9 to measure electron temperature profile and electron temperature fluctuations and also to assess nonthermal electron distributions via the oblique view. Therefore, ECE has both radial and oblique views with two couples of mirrors for two different optical views. This ECE diagnostic system shall be exposed to significant power due to unabsorbed electron cyclotron heating power in the plasma. It shall also receive large electromagnetic (EM) loads up to 100 MN/m 3 force density due to the eddy currents generated by the short 16-ms transient plasma disruption. The global EM models of EP12 and EP11 with the worst case of plasma disruption Major Disruption Downward Exponential 16 ms Category III (MD_DW_EXP16MS_CATIII) have been provided by ITER. However, the support structure for these critical components, including four mirrors, is still under the design and development phase, especially during the period of preliminary design reviews (PDRs). For those small in-vessel components that are not modeled explicitly for the PDRs, we can extract the magnetic field (B) data and flux variations (dB/dt) at those locations from the global model and then use the B and dB/dt method to calculate the eddy currents, EM forces, and torques on those components in the local submodels. In conclusion, this paper will present the detailed PDR EM analysis results of the ECE components and support structures.

Electromagnetic↗

DOE OSTI2025

Comparative Analysis of TCR and TCR-pMHC Complex Structure Prediction Tools

The rapid development of computational approaches for predicting the structures of T cell receptors (TCRs) and TCR-peptide-major histocompatibility (TCR-pMHC) complexes, accelerated by AI breakthroughs such as AlphaFold, has made it feasible to calculate these structures with increasing accuracy. Although these tools show great potential, their relative accuracy and limitations remain unclear due to the lack of standardized benchmarks. Here, we systematically evaluate seven tools for predicting isolated TCR structures together with six tools for predicting TCR-pMHC complex structures. The methods include homology-based approaches, general prediction tools using AlphaFold, TCR-specific tools derived from AlphaFold2, and the newly developed tFold-TCR model. The evaluation uses a post-training data set comprising 40 αβ TCRs and 27 TCR-pMHC complexes (21 Class I and 6 Class II). Model accuracy is assessed at global, local, and interface levels using a variety of metrics. We find that each tool offers distinct advantages in various aspects of its predictions. AlphaFold2, AlphaFold3, and tFold-TCR excel in overall accuracy of TCR structure prediction, and TCRmodel2 and AlphaFold2 perform well in overall accuracy of TCR-pMHC structure prediction. However, TCR-specific tools derived from AlphaFold2 show lower accuracy in the framework region than both homology-based methods and general-purpose tools such as AlphaFold, and challenges remain for all in modeling CDR3 loops, docking orientations, TCR-peptide interfaces, and Class II MHC-peptide interfaces. Furthermore, these findings will guide researchers in selecting appropriate tools, emphasize the importance of using multiple evaluation metrics to assess model performance, and offer suggestions for improving TCR and TCR-pMHC structure prediction tools.

Chemical structure↗

DOE OSTI2025

High-resolution neutron diffraction determination of noncollinear antiferromagnetic order in the honeycomb magnetoelectric Fe 4 ⁢Nb 2⁢ O 9

Magnetoelectric systems offer potential for device applications exploiting coupled states between electric and magnetic properties. Among magnetoelectric materials, Fe 4 ⁢Nb 2 ⁢O 9 has attracted special attention because of its pronounced dielectric signal at high magnetic transition temperatures. However, the magnetic ground state, which is essential information for understanding its unusual magnetoelectricity, remains unclarified. Here, we report a noncollinear magnetic ground state of Fe 4 ⁢Nb 2 ⁢O 9 . To examine the magnetoelectric effect associated with sequential magnetic and structural transitions upon cooling, we conducted combined x-ray diffraction, magnetic susceptibility, magnetization, dielectric constant, and magnetodielectric experiments. Powder neutron diffraction experiments revealed a series of magnetic Bragg peaks and clear splitting of peaks via structural transition. Magnetic Rietveld refinements, combined with group theory analysis, determined a noncollinear antiferromagnetic structure including a significant 𝑐-axis moment component at 1.5 K. This article provides insights into the understanding of its magnetoelectric properties.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2025

Impact of the isotope effect on divertor detachment and pedestal structure in DIII-D

Dedicated H-mode hydrogen experiments have been conducted at DIII-D and are compared to similar deuterium plasmas under a range of divertor conditions, revealing significant effects of the isotope mass on divertor and pedestal conditions. H-mode confinement is found to be systematically lower in hydrogen and experiences a worse degradation with increased fueling. This coincides with a higher ne,sep in hydrogen for similar fueling rates. When ne,ped is matched in hydrogen and deuterium as are the ne and Te pedestal structures, the target conditions deviate strongly from each other. An analysis of two major factors in the pedestal structure, pedestal stability and neutral fueling, shows they are not sufficient to explain either the pedestal differences between isotopes or the hydrogen pedestal structure respectively. An analysis of hydrogen and deuterium density ramps demonstrates a 20% higher ion current and a 30% higher upstream density at detachment onset in hydrogen. The characteristics of target heat flux and divertor radiation are shown to change significantly with the isotope mass in each divertor operational regime. The results shown here indicate divertor conditions trend with ion mass in a manner beneficial for divertor performance in future devices.

Mattes, Ray [Univ. of Tennessee, Knoxville, TN (Un↗

DOE OSTI2026

Simulations of a hypersonic turbulent boundary layer over wavy surfaces

Here, we conduct large-eddy simulations of a Mach 5.84 cold wall turbulent boundary layer over one-dimensional wavy walls with varying amplitudes and wavelengths. Across all wall topologies, a series of alternating shock and expansion waves is shown to influence the entire boundary layer, and generate repeating wave patterns in the turbulent stresses, dispersive stresses, and turbulent kinetic energy budget. The series of alternating shocks and expansions imposes repeating adverse and favourable pressure gradients across the wavy wall, and at sufficient wall amplitude, triggers flow separation in the trough of the wave. Flow separation is demonstrated to influence the behaviour of wall pressure fluctuations over the wavy wall. In attached flows, the prominent frequencies are consistent with integral-scale boundary layer turbulence, whereas in separated flows, a two-decade frequency range is present, akin to two-dimensional shock–boundary layer interactions. Counter-rotating streamwise-oriented structures are observed on the windward side of the wave, which diminish over the wave crest. A conditional analysis demonstrates that these structures are present in the upstream boundary layer, and are amplified with increasing wall amplitude. An examination of the Görtler number and probability density function (PDF) of the fluctuating lateral wall shear stress demonstrates the strong correlation between a large Görtler number and growth of the PDF tail density, suggesting that the amplification of the counter-rotating streamwise-oriented structures are linked to centrifugal instabilities in regions of streamline concavity.

boundary layers↗

DOE OSTI2026

Assessing the Application of a Genomic Network Analysis in Population Ecology: Inferring Patterns of Dispersal and Geographic Structure in the Emerging Pathogen, Coccidioides

A challenge in population ecology studies is identifying how to best group individuals into populations, especially when individual origin is unknown. Machine learning has improved upon traditional methods of identifying population structure and is more efficient at handling large, complex datasets. We demonstrate the applicability of a machine learning method to identify hierarchical population structure in an emerging pathogen, Coccidioides spp., the causative agent of Valley fever. We compared the network clusters to structure identified by traditional tools as a validation of the network performance. We used publicly available whole-genome data for 48 C. immitis and 102 C. posadasii, resulting in 168,211 genome-wide SNPs among the two species. The network analysis grouped samples into populations comparable to the literature for these species but also identified fine-scale geographic structure and travel-associated cases not reported thus far. Exploring different resolutions in the network made it easy to identify unique genotypes specific to California and possibly Nevada, as well as Phoenix- and Tucson-acquired infections in non-endemic areas, regardless of reported travel history. The present study provides a promising example of how a ML-based network analysis can improve our ability to understand pathogen ecology, group cases into populations and infer travel-associated infections.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2026

Comparison of the Arrhenius parameters between conventional hydrothermal and microwave-assisted synthesis methods for tin oxide nanoparticles

Microwave (MW) irradiation has emerged as a powerful tool for accelerating materials synthesis, yet the origins of its specific influence on reaction kinetics remain elusive. While multiple studies have attributed the observed enhancements in reaction rates under MW heating to reduced activation energies, other accounts have suggested modifications to the Arrhenius pre-exponential factor as the predominant cause. Distinguishing between these parameters in modern applications of MW processing in nanomaterials requires experimental approaches capable of resolving the dynamic and nuanced structural kinetics that govern MW-assisted chemistry. Here, we combine in-situ synchrotron X-ray total scattering with pair distribution function (PDF) analysis to track the structural evolution of SnO 2 nanoparticles synthesized via MW-assisted and conventional hydrothermal conditions. Avrami modeling and Arrhenius analysis suggest that although MW irradiation yields a higher apparent activation energy, the enhanced crystallization is better explained by a pre-exponential factor several orders of magnitude larger than that of conventional heating. These findings suggest that the MW field induces a higher frequency of successful molecular rearrangements rather than lowering the intrinsic activation barrier. The results contribute further insights clarifying the role of the applied MW field for materials design where MW-specific effects can be deliberately harnessed. Furthermore, this work presents a framework promoting the utility of in-situ PDF characterization coupled with kinetic analysis for developing more sophisticated descriptions of nanoscale transformations for MW-driven reaction kinetics.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Structural and functional dynamics of human cone cGMP-phosphodiesterase important for photopic vision

Cone cGMP-phosphodiesterase (PDE6) is the key effector enzyme for daylight vision, and its properties are critical for shaping distinct physiology of cone photoreceptors. We determined the structures of human cone PDE6C in various liganded states by single-particle cryo-EM that reveal essential functional dynamics and adaptations of the enzyme. Our analysis exposed the dynamic nature of PDE6C association with its regulatory γ-subunit (Pγ) which allows openings of the catalytic pocket in the absence of phototransduction signaling, thereby controlling photoreceptor noise and sensitivity. We demonstrate evolutionarily recent adaptations of PDE6C stemming from residue substitutions in the Pγ subunit and the noncatalytic cGMP binding site and influencing the Pγ dynamics in holoPDE6C. Thus, our structural analysis sheds light on the previously unrecognized molecular evolution of the effector enzyme in cones that advances adaptation for photopic vision.

Science & Technology - Other Topics↗

DOE OSTI2025

Siderophores and secondary metabolites produced by Ganoderma adspersum

Ganoderma adspersum is a white-rot wood-degrading basidiomycete of ecological, biotechnological and medicinal interest. In addition to its role in lignin degradation, it produces bioactive metabolites with reported antimicrobial and antioxidant activities. However, the mechanisms of iron acquisition, including siderophore-mediated pathways, remain poorly characterized in Ganoderma species. Improved understanding of these systems is essential to elucidate their contributions to fungal physiology, secondary metabolism and ecological adaptation. In this study, the genome of G. adspersum was sequenced for the first time and screened for genes that may be involved in the production of secondary metabolites. A gene cluster was identified as potentially involved in iron uptake. In particular, genes related to non-ribosomal peptide synthetases were detected next to a gene encoding a monooxygenase and indicated a potential hydroxamate-family siderophore. Liquid chromatography (LC)-ES-MS analysis of secondary metabolites secreted by G. adspersum into the growth medium under iron-limiting conditions revealed a group of previously undescribed siderophores. Genome and MS/MS analysis suggested that these structures might be related to the coprinoferrin family of siderophores. Aside from siderophores, the genome and LC-MS analysis revealed G. adspersum to be a prolific producer of a variety of triterpenoids and sesquiterpenoids, in agreement with previous findings. This is the first description of the genome sequence of G. adspersum and its siderophores.

Reyes, Carolina [Laboratory for Cellulose and Wood↗