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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 829 records · Page 46
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Disruption modelling for engineering and physics design of ST-E1 fusion power plant

Plasma disruptions represent a critical challenge for high-performance tokamak operations, as they can compromise machine integrity and reduce operational availability. Although future fusion devices essentially need to incorporate strategies to minimise disruption occurrence, complete avoidance remains unattainable. Consequently, assessing and characterising unmitigated disruption consequences is fundamental for the design and qualification of next-generation fusion power plants. This work supports the pre-conceptual design of ST-E1, a low aspect-ratio Tokamak Fusion Power Plant developed by Tokamak Energy Ltd., by presenting a comprehensive disruption modelling approach applied across different design stages. The methodology integrates both physics and engineering considerations to evaluate the impact of disruptions on machine performance and structural integrity. From an engineering perspective, several ST-E1 layout options were analysed to investigate the electromagnetic response of key components under disruption-induced loads, enabling comparison between alternative design solutions. On the physics side, a broad set of disruption scenarios was explored, scanning operational space parameters, plasma-material interactions, and associated thermal loads. Furthermore, the study examined variations in disruption behaviour arising from different reference equilibria, focusing on a range starting from Double Null to Single Null configurations, reflecting the increasing up-down asymmetry consequences. The results reveal significant contrasts in plasma dynamics and structures electromagnetic behaviour between configurations, highlighting the importance of disruption modelling in guiding design choices. These analyses have proven instrumental in shaping ST-E1 development, offering critical insights for mitigating risks and optimising future fusion power plant designs.

Borowiec, Katarzyna [ORNL] (ORCID:0000000335911739↗
DOE OSTI2024

The cluster decomposition of the configurational energy of multicomponent alloys

Abstract The cluster expansion method (CEM) is a widely used lattice-based technique in the study of multicomponent alloys. Despite its prevalent use, a clear understanding of expansion terms is lacking. We present a modern mathematical formalism of the CEM and introduce thecluster decomposition—a unique and basis-independent decomposition for functions of the atomic configuration in a crystal. We identify the cluster decomposition as an invariant ANOVA decomposition; and demonstrate how functional analysis of variance and sensitivity analysis can be used to interpret interactions among species. Furthermore, we show how the mathematical structure of the cluster decomposition enables numerical evaluation that scales with the number of clusters and is independent of the number of species. Overall, our work enables rigorous interpretations of interactions among species, provides opportunities to explore parameter estimation beyond linear regression, introduces a numerical efficient implementation, and enables analysis of cluster expansions based on established mathematical and statistical principles.

Chemistry↗
DOE OSTI2022

A structure-based mechanism for displacement of the HEXIM adapter from 7SK small nuclear RNA

Productive transcriptional elongation of many cellular and viral mRNAs requires transcriptional factors to extract pTEFb from the 7SK snRNP by modulating the association between HEXIM and 7SK snRNA. In HIV-1, Tat binds to 7SK by displacing HEXIM. However, without the structure of the 7SK-HEXIM complex, the constraints that must be overcome for displacement remain unknown. Furthermore, while structure details of the Tat NL4-3 -7SK complex have been elucidated, it is unclear how subtypes with more HEXIM-like Tat sequences accomplish displacement. Here we report the structures of HEXIM, Tat G , and Tat Fin arginine rich motifs in complex with the apical stemloop-1 of 7SK. While most interactions between 7SK with HEXIM and Tat are similar, critical differences exist that guide function. First, the conformational plasticity of 7SK enables the formation of three different base pair configurations at a critical remodeling site, which allows for the modulation required for HEXIM binding and its subsequent displacement by Tat. Furthermore, the specific sequence variations observed in various Tat subtypes all converge on remodeling 7SK at this region. Second, we show that HEXIM primes its own displacement by causing specific local destabilization upon binding — a feature that is then exploited by Tat to bind 7SK more efficiently.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Production Operations Management System (POMS) for Fermilab Experiments

The Production Operations Management System (POMS) software allows production teams and analysis groups across multiple Fermilab experiments to launch, modify and monitor large scale campaigns of related Monte Carlo or data processing jobs, and currently manages the majority of production computing of experiments at Fermilab.POMS provides a web service interface that enables automated job submission on distributed resources according to customers’ requests, as well as subsequent monitoring of those submissions as well as recovery of failed submissions, debugging and record keeping.POMS interfaces with existing HEP data access, processing, movement and monitoring tools at Fermilab, including Jobsub (for job submission), SAM (for data management), and Landscape (for monitoring), and in combination with them handles the creation of intermediate datasets of files for multistage campaigns.POMS visualizes these campaigns with an interactive GUI interface. An important feature of POMS is a one-to-one connection between the GUI campaign visualizer and a text based representation of the complete campaign configuration. An extensible library of template campaign configurations is available. The templates are user modifiable and map cleanly to and from the GUI description of the campaign.This paper will discuss the current usage, history, and some technical details of POMS, as well as planned future extensions, particularly interfacing with Rucio as well as SAM for file movement.

Mengel, Marc↗
DOE OSTI2026

Overview of the MAST Upgrade physics programme: testing novel concepts at low aspect ratio to inform future devices

The research programme performed on the Mega Amp Spherical Tokamak (MAST) Upgrade experiment has made significant advances in developing the physics understanding of low aspect ratio tokamaks in support of the operation of ITER and design of fusion powerplants. High performance plasma scenarios have been developed to facilitate a broad programme of experiments, in which confinement is constrained by the presence of m/n = 2/1 modes that cause substantial losses of fast ions. The onset of these modes coincides with the q = 2 surface residing in a local minimum in the toroidal current density profile. The maximum electron temperature at the pedestal top, T e,ped is limited with gas fuelling to ∼350 eV to maintain regular ELMs; higher T e,ped results in a transition to a non-stationary ELM-free regime. The operational space of spherical tokamaks has been expanded into small and ELM-free regimes. Strong shaping of the last closed flux surface can induce a transition from large to small ELMs, and ELM suppression with resonant magnetic perturbations has been observed for the first time in a low aspect ratio tokamak. Negative triangularity shaping has induced a transition from ELMy H-mode to a high-performance L-mode regime for the first time in a low aspect ratio tokamak. In studies of fast ion confinement, losses of fast particles due to Global Alfvén Eigenmodes have been identified. Interactions between fast ions generated by off-axis neutral beam injection and thermal neutrals can result in significant losses of fast ions. Experiments with on- and off-axis neutral beam injection exhibit a flux pumping mechanism, where the central safety factor is held to ∼1 in the absence of sawteeth. In studies of pedestal physics, it has been found that elevated main chamber neutral pressures result in an increase in the electron density and reduction in the temperature at the pedestal top. Advances in understanding plasma exhaust include the integration of a high-performance plasma core with detached outer divertors in the X-point target configuration. A newly commissioned lower divertor cryopump reduces the lower divertor neutral pressure by up to 50%, with minimal effect on the main chamber or upper divertor. New measurements and SOLPS-ITER simulations emphasise the importance of plasma–neutral interactions on divertor detachment in the conditions accessible in experiments. Real-time control of the ionisation front location in both divertor chambers independently has been demonstrated in double null experiments, enabled by the tightly baffled divertor chambers.

MAST Upgrade↗
DOE OSTI2022

Clogging, diode and collective effects of skyrmions in funnel geometries

Abstract Using a particle-based model, we examine the collective dynamics of skyrmions interacting with a funnel potential under dc driving as the skyrmion density and relative strength of the Magnus and damping terms are varied. For driving in the easy direction, we find that increasing the skyrmion density reduces the average skyrmion velocity due to jamming of skyrmions near the funnel opening, while the Magnus force causes skyrmions to accumulate on one side of the funnel array. For driving in the hard direction, there is a critical skyrmion density below which the skyrmions become trapped. Above this critical value, a clogging effect appears with multiple depinning and repinning states where the skyrmions can rearrange into different clogged configurations, while at higher drives, the velocity-force curves become continuous. When skyrmions pile up near the funnel opening, the effective size of the opening is reduced and the passage of other skyrmions is blocked by the repulsive skyrmion–skyrmion interactions. We observe a strong diode effect in which the critical depinning force is higher and the velocity response is smaller for hard direction driving. As the ratio of Magnus force to dissipative term is varied, the skyrmion velocity varies in a non-linear and non-monotonic way due to the pile up of skyrmions on one side of the funnels. At high Magnus forces, the clogging effect for hard direction driving is diminished.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Magnetic Materials: Chiral Spin Textures in Amorphous Iron–Germanium Thick Films (Adv. Mater. 8/2021)

Topological solitary fields, such as magnetic and polar skyrmions, are envisioned to revolutionize microelectronics. These configurations have been stabilized in solid-state materials with a global inversion symmetry breaking, which translates in magnetic materials into a vector spin exchange known as the Dzyaloshinskii–Moriya interaction (DMI), as well as spin chirality selection and isotropic solitons. This work reports experimental evidence of 3D chiral spin textures, such as helical spins and skyrmions with different chirality and topological charge, stabilized in amorphous Fe–Ge thick films. These results demonstrate that structurally and chemically disordered materials with a random DMI can resemble inversion symmetry broken systems with similar magnetic properties, moments, and states. In conclusion, disordered systems are distinguished from systems with global inversion symmetry breaking by their degenerate spin chirality that allows for forming isotropic and anisotropic topological spin textures at remanence, while offering greater flexibility in materials synthesis, voltage, and strain manipulation.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Effects of lead and lean in multi-axis directed energy deposition

Here, the present study examines the effect of varying laser incidence angles on textural, microstructural, and geometric characteristics of directed energy deposition (DED) processed materials, providing a more comprehensive outlook on participating laser-matter interaction phenomena and ultimately devising strategies to ameliorate print performance. In this study, single-layer, single-/multi-track specimens were processed to examine the effect of non-orthogonal angular configurations on bead morphology, microstructure, phase composition, and textural representation of DED-processed 316L stainless steel materials. It was observed that bead size decreased at increasing lead and lean angles. Asymmetry in the distribution of the bead morphology as a function of lead angle indicates better catchment for acute lead angle configurations over obtuse configurations. No significant differences in phase composition, texture, and microstructure were observed in moderate off-axis configurations. When the penetration depth for the deposits was below 20 μm, columnar structures dominated the microstructure of the deposited material. At deeper penetration depths, columnar and equiaxed structures were observed at the bead-substrate interface and center of the bead, respectively. Compared to powder-blown DED, wire-DED dilution profiles were found to be asymmetric in both orthogonal and non-orthogonal wire DED samples.

36 MATERIALS SCIENCE↗
DOE OSTI2020

False metals, real insulators, and degenerate gapped metals

This paper deals with a significant family of compounds predicted by simplistic electronic structure theory to be metals but are, in fact, insulators. This false metallic state has been traditionally attributed in the literature to reflect the absence of proper treatment of electron-electron correlation (“Mott insulators”) whereas, in fact, even mean-field like density functional theory describes the insulating phase correctly if the restrictions posed on the simplistic theory are avoided. Such unwarranted restrictions included different forms of disallowing symmetry breaking described in this article. As the science and technology of conductors have transitioned from studying simple elemental metals such as Al or Cu to compound conductors such as binary or ternary oxides and pnictides, a special class of degenerate but gapped metals has been noticed. Their presumed electronic configurations show the Fermi level inside the conduction band or valence band, yet there is an “internal band gap” between the principal band edges. The significance of this electronic configuration is that it might be unstable toward the formation of states inside the internal band gap when the formation of such states costs less energy than the energy gained by transferring carriers from the conduction band to these lower energy acceptor states, changing the original (false) metal to an insulator. The analogous process also exists for degenerate but gapped metals with the Fermi level inside the valence band, where the energy gain is defined by transfer of electrons from the donor level to the unoccupied part of the valence band. We focus here on the fact that numerous electronic structure methodologies have overlooked some physical factors that could stabilize the insulating alternative, predicting instead false metals that do not really exist (note that this is in general not a physical phase transition, but a correction of a previous error in theory that led to a false prediction of a metal). Such errors include: (i) ignoring spin symmetry breaking, such as disallowing magnetic spin ordering in CuBi2O4 or disallowing the formation of polymorphous spin networks in paramagnetic LaTiO 3 and YTiO 3 ; (ii) ignoring structural symmetry breaking, e.g., not enabling energy-lowering bond disproportionation (Li-doped TiO 2 , SrBiO 3 , and rare-earth nickelates), or not exploring pseudo-Jahn–Teller-like distortions in LaMnO 3 , or disallowing spontaneous formation of ordered vacancy compounds in Ba 4 As 3 and Ag 3 Al 22 O 34 ; and (iii) ignoring spin–orbit coupling forcing false metallic states in CaIrO 3 and Sr 2 IrO 4 . The distinction between false metals vs real insulators is important because (a) predicting theoretically that a given compound is metal even though it is found to be an insulator often creates the temptation to invoke high order novel physical effects (such as correlation in d-electron Mott insulators) to explain what was in effect caused by a more mundane artifact in a lower-level mean-field band theory, (b) recent prediction of exotic physical effects such as topological semimetals were unfortunately based on the above compounds that were misconstrued by theory to be metal, but are now recognized to be stable insulators not hosting exotic effects, and (c) practical technological applications based on stable degenerate but gapped metals such as transparent conductors or electrides for catalysis must rely on the systematically correct and reliable theoretical classification of metals vs insulators.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Rationalizing Calcium Electrodeposition Behavior by Quantifying Ethereal Solvation Effects on Ca 2+ Coordination in Well-Dissociated Electrolytes

Ca-ion electrochemical systems have been pushed to the forefront of recent multivalent energy storage advances due to their use of earth-abundant redox materials and their high theoretical specific densities in relation to monovalent or even other more widely explored multivalent-charge carriers. However, significant pitfalls in metal plating and stripping arise from electrolyte decomposition and can be related to the coordination environment around Ca 2+ with both the negatively charged anion and the organic–aprotic solvent. Here, we apply multiple spectroscopic techniques in conjunction with density functional theory to evaluate the coordination environment of Ca 2+ across a class of ethereal solvents. Through the combination of X-ray absorption fine structure and time-dependent density functional theory, descriptive measures of the local geometry, coordination, and electronic structure of Ca–ethereal complexes provide distinct structural trends depending on the extent of the Ca 2+ –solvent interaction. Finally, we correlate these findings with electrochemical measurements of calcium tetrakis(hexafluoroisopropoxy)borate (CaBHFIP 2 ) salts dissolved within this class of solvents to provide insight into the preferred structural configuration of Ca 2+ electrolytic solutions for optimized electrochemical plating and stripping.

25 ENERGY STORAGE↗
DOE OSTI2023

Layer structured bifunctional monolith catalysts for energy-efficient conversion of CO 2 to dimethyl ether

A monolith supported bifunctional catalyst for the direct conversion of CO 2 to dimethyl ether was developed and evaluated. The catalyst consists of a layer structured configuration, in which a CuO/ZnO/ZrO 2 component for methanol synthesis using CO 2 as feedstock and a Ferrierite zeolite component for the subsequent dehydration reaction are washcoated onto the channel surfaces of a metallic monolith substrate as two consecutive layers. The metal substrate provides heat conduction to regulate the catalyst bed temperature. The layered configuration significantly improves the synergistic effects of the two components, resulting in a 20% increase in the productivity for dimethyl ether at 240 °C as compared with the conventional catalysts with the two components being blended in various levels of proximity. Furthermore, the layer structured design minimizes the undesirable interaction between the two components and drastically improves the on-stream durability of the catalyst. No activity decline was observed in a 146-h performance test.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
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

Integration and Optimization of Loads, and Renewables for Grid-Interactive Efficient Buildings

Deploying advanced building control strategies in small- and medium-sized commercial buildings (SMBs) is critical but constrained by two major challenges: (1) the lack of sensor and control infrastructure (SCI) and (2) the significant engineering effort required for implementation and configuration. While these barriers limit large-scale adoption in SMBs, they remain underexplored in the literature, which has largely emphasized feasibility over scalability.

25 ENERGY STORAGE↗
DOE OSTI2023

Dynamics of quarks and gauge fields in the lowest-energy states in QED and QCD interactions

We examine the dynamics of quarks and gauge fields in the lowest energy states in the QED and QCD interactions by combining Schwinger’s longitudinal confinement in (1+1)D with Polyakov’s transverse confinement in (2+1)D in a “stretch (2+1)D” flux tube model in (3+1)D. For such QED and QCD systems in the flux tube configuration with cylindrical symmetry, we separate out the transverse and longitudinal degrees of freedom, approximate the non-Abelian QCD in the quasi-Abelian approximation, and solve the derived equations to study the collective excitations. Here, we find stable collective QED and QCD excitations showing up as confined QED and QCD mesons, in support of previous theoretical studies and recent observations of the anomalous hypothetical X17 and E38 particles. Future theoretical lattice gauge calculations of QED in (3+1)D with the inclusion of the Schwinger longitudinal confinement mechanism and experimental confirmation of the hypothetical X17 and E38 particles will shed definitive light on quark confinement in the QED interaction in (3+1)D.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

From predicting to learning dissipation from pair correlations of active liquids

Active systems, which are driven out of equilibrium by local non-conservative forces, can adopt unique behaviors and configurations. Towards designing such materials, an important challenge is to precisely connect the static structure of active systems to the dissipation of energy induced by the local driving. Here, we use tools from liquid-state theories and machine learning to take on these challenges. We first demonstrate analytically for an isotropic active matter system that dissipation and pair correlations are closely related when driving forces behave like an active temperature. We then extend a nonequilibrium mean-field framework for predicting these pair correlations which, unlike most existing approaches, is applicable even for strongly interacting particles and far from equilibrium, to predict dissipation in these systems. Based on this theory, we reveal analytically a robust relation between dissipation and structure which holds even as the system approaches a nonequilibrium phase transition. Finally, we construct a neural network which maps static configurations of particles to their dissipation rate without any prior knowledge of the underlying dynamics. Furthermore, our results open novel perspectives on the interplay between dissipation and organization out-of-equilibrium.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Chiral Spin Textures in Amorphous Iron–Germanium Thick Films

Topological solitary fields, such as magnetic and polar skyrmions, are envisioned to revolutionize microelectronics. These configurations have been stabilized in solid-state materials with a global inversion symmetry breaking, which translates in magnetic materials into a vector spin exchange known as the Dzyaloshinskii-Moriya interaction (DMI), as well as spin chirality selection and isotropic solitons. This work reports experimental evidence of 3D chiral spin textures, such as helical spins and skyrmions with different chirality and topological charge, stabilized in amorphous Fe-Ge thick films. Overall, these results demonstrate that structurally and chemically disordered materials with a random DMI can resemble inversion symmetry broken systems with similar magnetic properties, moments, and states. Disordered systems are distinguished from systems with global inversion symmetry breaking by their degenerate spin chirality that allows for forming isotropic and anisotropic topological spin textures at remanence, while offering greater flexibility in materials synthesis, voltage, and strain manipulation.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Thermodynamic Basis for the Stabilization of Helical Peptoids by Chiral Sidechains

Peptoids are a class of highly customizable biomimetic foldamers that retain properties from both proteins and polymers. It has been shown that peptoids can adopt peptide-like secondary structures through the careful selection of sidechain chemistries, but the underlying conformational landscapes that drive these assemblies at the molecular level remain poorly understood. Given the high flexibility of the peptoid backbone, it is essential that methods applied to study peptoid secondary structure formation possess the requisite sensitivity to discriminate between structurally similar yet energetically distinct microstates. In this work, a generalizable simulation scheme is used to robustly sample the complex folding landscape of various 12mer polypeptoids, resulting in a predictive model that links sidechain chemistry with preferential assembly into one of 12 accessible backbone motifs. Using a variant of the metadynamics sampling method, four peptoid dodecamers are simulated in water: sarcosine, N-(1-phenylmethyl)glycine (Npm), (S)-N-(1-phenylethyl)glycine (Nspe), and (R)-N-(1-phenylethyl)glycine (Nrpe)–to determine the underlying entropic and energetic impacts of hydrophobic and chiral peptoid sidechains on secondary structure formation. Our results indicate that the driving forces to assemble Nrpe and Nspe sequences into polyproline type-I helices in water are found to be enthalpically driven, with small benefits from an entropic gain for isomerization and steric strain due to the presence of the chiral center. The minor entropic gains from bulky chiral sidechains in Nrpe- and Nspe-containing peptoids can be explained through increased configurational entropy in the cis state. However, overall assembly into a helix is found to be overall entropically unfavorable. Furthermore, these results highlight the importance of considering the many various competing interactions in the rational design of peptoid secondary structure building blocks.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Directing Charge Carriers and Ferroelectric Domains at Lateral Interfaces in van der Waals Heterostructures

Emergent phenomena in traditional ferroelectrics are frequently observed at heterointerfaces. Accessing such functionalities in van der Waals ferroelectrics requires the formation of layered heterostructures, either vertically stacked (similar to oxide ferroelectrics) or laterally stitched (without equivalent in 3D-crystals). Here, we investigate lateral heterostructures of the ferroelectric van der Waals semiconductors SnSe and SnS. A two-step process produces ultrathin crystals comprising an SnSe core laterally joined to an SnS edge-band, as confirmed by Raman spectroscopy, transmission electron microscopy (TEM) imaging, and electron diffraction. TEM shows a moiré pattern across the SnSe core due to coverage by an ultrathin SnS layer. The ability of the lateral interface (IF) to direct excited carriers, probed by cathodoluminescence, shows electron transfer over 560 nm diffusion length from the SnS edge-band. Large, thin flakes supporting ferroelectricity allow investigating domains and domain wall interactions in uniform crystals and lateral heterostructures. Polarized optical microscopy of sub-20 nm flakes consistently shows ⟨110⟩ oriented stripe domains with mirror-twin domain walls. Heterostructures adopt two domain configurations, with domains either constrained to the SnSe core or propagating across the entire SnSe–SnS flakes. Furthermore, the combined results demonstrate multifunctional van der Waals heterostructures with high-quality IFs presenting extraordinary opportunities for manipulating carrier flows and ferroelectric domain patterns.

2D ferroelectrics↗