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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 505 records · Page 28
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Spectral Signatures of a Negative Polaron in a Doped Polymer Semiconductor: Energy Levels and Hubbard U Interactions

The modern picture of negative charge carriers on conjugated polymers invokes the formation of a singly occupied (spin-up/spin-down) level within the polymer gap and a corresponding unoccupied level above the polymer conduction band edge. The energy splitting between these sublevels is related to on-site Coulomb interactions between electrons, commonly termed Hubbard U. However, spectral evidence for both sublevels and experimental access to the U value is still missing. Here, in this work, we provide evidence by n-doping the polymer P(NDI 2 OD-T 2 ) with [RhCp*Cp] 2 , [N-DMBI] 2 , and cesium. Changes in the electronic structure after doping are studied with ultraviolet photoelectron and low-energy inverse photoemission spectroscopies (UPS, LEIPES). UPS data show an additional density of states (DOS) in the former empty polymer gap while LEIPES data show an additional DOS above the conduction band edge. These DOS are assigned to the singly occupied and unoccupied sublevels, allowing determination of a U value of ~1 eV.

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

Mining for Metal–Organic Systems: Chemistry Frontiers of Th-, U-, and Zr-Materials

The conceptual framework presented in this Perspective overviews the design principles of innovative thorium-based materials that could address urgent needs of the medicinal, nuclear energy, and waste remediation sectors from the lens of zirconium and uranium analogs. We survey the intersections of Zr, Th, and U chemistry with a focus on how the intrinsic behavior of each metal translates to broader material properties, including, but not limited to, structural and topological diversity, preferential metal–ligand binding, and reactivity. On the example of several classes of materials, including organometallic complexes, polyoxometalates, and the primary focus of this Perspective, metal–organic frameworks (MOFs), the design principles that govern the preparation of Zr-, Th-, and U-compounds, including oxophilicity, variation in oxidation states, and stable coordination environments have been considered. Further, we highlight how the impact of the mentioned variables may shift throughout the progression from discrete molecular systems to extended structures. We discuss the common assumption that zirconium-organic materials are typically considered a close analog of thorium-based congeners in areas such as material design and preparation. Through consideration of fundamental chemistry principles, we shed light on the relationships between Zr-, Th-, and U-based materials and highlight how a critical analysis of their distinct properties can be used to target a desired material performance. Finally, we provide a detailed understanding of Th-based materials chemistry by anchoring their fundamental properties between two well-studied reference points, zirconium- and uranium-containing analogs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Effect of convective transport in edge and scrape-off-layer plasmas of ADITYA-U tokamak

The 2-D edge plasma fluid transport code, UEDGE has been used to simulate the edge and scrape-off layer regions of circular limiter plasmas of ADITYA-U. The computational mesh defining the limiter geometry of ADITYA-U has been introduced in the UEDGE code through an in-house developed routine. It has successfully been integrated with the UEDGE code and the measured radial profile of electron density (n e ) in the edge region is modelled using the simulations. The plasma discharge for the present study has plasma current I P ~ 130 kA, duration ~ 150 ms, chord-averaged electron density ~ 1.3 x 10 19 m -3 , and central electron temperature ~ 270 eV has been observed. The maximum toroidal magnetic field is ~ 1.2 T. It has been found that an inward convective velocity, v conv ~ 1.5 m/s is required in addition to the constant perpendicular diffusion coefficient, D ⟂ ~ 0.2 m 2 /s to adequately match the measured n e profile in typical discharges of ADITYA-U. The value of D ⟂ ~ 0.2 m 2 /s is found to lie between the estimated neoclassical diffusivity and Bohm diffusivity.

Physics - Plasma physics↗
DOE OSTI2026

An–imidophosphorane (An = U–Pu) bond covalency and proton-coupled electron transfer thermodynamics driven by orbital energy matching

A series of mid-actinide (An = U–Pu) tetrahomoleptic complexes supported by highly electron-donating imidophosphorane ligands, NPC ([NP t Bu(pyrr) 2 ] − , where t Bu = C(CH 3 ) 3 ; pyrr = pyrrolidinyl = N(C 4 H 8 )), are systematically investigated computationally and experimentally to elucidate the nature of actinide–ligand (An–L) covalency across the An 3+/4+/5+ oxidation states. Trends in An–L bonding and redox properties for these complexes, together with their protonated counterparts, are examined using orbital-, electron density-, and energy-decomposition-based methods. This integrated approach reveals progressively improved energy matching between α-spin An 5f and N im 2p orbitals with increasing atomic number and oxidation state, becoming particularly pronounced in the ligand-dominant π-bonding orbitals of An 4+ and An 5+ . In contrast to the An 3+ species, the enhanced An 5f π contributions in the higher-valent counterparts drive the increase in An–N im covalency for later An, thereby inverting the covalency trend to U < Np < Pu. Redistribution of electron density towards the An and N im atomic basins due to the growing energy-matching assisted covalency correlates with higher pKa values and increased N im –H bond dissociation free energies in protonated An 4+ complexes. Electron density at Nim in An 4+ shows a linear correlation with the p K a values calculated via the Bordwell equation. Calculations predict a cathodic shift of 0.84–1.00 V in the redox couples upon protonation, a trend validated when experimentally accessible. These findings demonstrate an increasing role of covalency driven by orbital energy matching from U to Pu in tuning the thermodynamic driving force for proton-coupled electron transfer in the An 5+ species.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2024

Predicted thermophysical properties of UN, PuN, and (U,Pu)N

Molecular dynamics and density functional theory simulations are used to predict the lattice and electronic contributions of thermophysical properties for UN, PuN, and mixed (U,Pu)N systems. The properties predicted include the lattice parameter, linear thermal expansion, enthalpy, and specific heat capacity, as a function of temperature. The simulation predictions for high temperature specific heat capacity are compared against experimental measurements to understand the behavior, and why differences in the experimental measurements are observed. The influence of adding U vacancies, N interstitials, and Pu to UN is also examined. For this, a new PuN potential parameter set is developed and used with the Kocevski UN potential, enabling the dynamics of mixed (U,Pu)N systems to be studied. How defects impact the thermophysical properties is important for understanding fuel behavior under different reactor conditions, and these mechanistic predictions can be used to support fuel performance codes where data is scarce.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

First measurements of energetic protons in Mega Amp Spherical Tokamak Upgrade (MAST-U)

First proton production rates from the d(d,p)t reaction in the Mega Amp Spherical Tokamak Upgrade (MAST-U) are measured. The data were taken during the MAST-U experimental campaign with an upgraded version of the proton detector (PD) previously used in MAST. The new detector array consists of three collimated silicon surface barrier detectors with a depletion depth of 300 μm and a collimated 120 μm thick diamond detector, mounted on the MAST-U reciprocating probe arm. This array measures the energies of unconfined energetic 3 MeV protons and 1 MeV tritons mainly produced by beam-thermal DD reactions during neutral beam injection heating. Diamond detectors have the potential to be uniquely suited to detect charged fusion products as they promise to be much more radiation resistant and much less sensitive to temperature variations compared to silicon-based detectors. Using silicon and diamond-based detectors simultaneously allowed us to directly compare the performance of these two detector types. PD particle rates measured during different plasma scenarios are presented and compared to neutron rates measured using the neutron camera upgrade and TRANSP predictions.

Instruments & Instrumentation↗
DOE OSTI2025

A comparative analysis of YOLOv8 and U-Net image segmentation approaches for transmission electron micrographs of polycrystalline thin films

Metallic thin films offer a platform to experimentally study the dynamics of microstructural evolution, but the required transmission electron microscopy (TEM)-based imaging generates complex images that are challenging to segment and quantify. This work provides a comparative analysis of a new YOLOv8 model and an established U-Net model for bright-field TEM images of polycrystals, employing a framework leveraging physical observables to evaluate performance against two hand-traced benchmark datasets. This methodology obviates the comparison of large, diversely structured, and manually labeled datasets that are required to assess performance on a per-image/per-pixel basis. It is found that the YOLOv8 model, adapted for real-time instance segmentation, has up to 43× faster inferencing (NVIDIA GeForce RTX 4090) compared to U-Net and reconstructs hand-traced grain size distributions (GSDs) with excellent fidelity, finding mean diameter within 3% for grains near an optimal magnification; for grains that deviate from the optimal pixel-diameter, the size of small- (large)-diameter grains is systematically over- (under)-estimated. This is partially mitigated by including scale-aware augmentations during training. Moreover, when the bias is corrected post-inference by a rigid shift in distribution, the YOLOv8 model reproduces ground truth GSDs with exceptional fidelity, with statistical tests indicating <5% probability that the distributions are distinct. Based on ground truth data, calibration curves pertaining to this shift can be constructed for a given model. This issue is not present in the U-Net model’s results, indicating that for quantitative measurements where the true size of objects is of interest, special procedures must be implemented for YOLO-based models.

36 MATERIALS SCIENCE↗
DOE OSTI2026

A data-driven approach to real-time vertical position estimation for NSTX-U vertical stability control

In this paper, a database of 77 996 plasma equilibrium reconstructions from 727 discharges during the initial operation of the NSTX-U spherical tokamak is analyzed to develop a statistically robust model of the plasma vertical position for real-time control. A variety of regression models are developed and tested, ranging in complexity from linear models to deep neural networks, and including input signals ranging from the four pairs of flux loops used historically on NSTX-U up to the full set of 389 real-time signals available to the plasma control system. A linear model based on 140 real-time magnetics signals is found to offer excellent accuracy, with a coefficient of determination R 2 = 0.906. The robustness of this model to limited training data, new operating scenarios, and signal errors is tested, and a procedure is demonstrated to tune the model parameters to optimize its robustness. A time-dependent plasma equilibrium solver, TokaMaker, is used to simulate vertical stability control in NSTX-U, demonstrating that it should be possible to iteratively tune the parameters of a linear vertical position model to stabilize both positive and negative triangularity plasmas in future experiments.

magnetic diagnostics↗
DOE OSTI2025

Non-Gaussianity from explicit U(1)-breaking interactions

We investigate primordial non-Gaussianity (NG) arising from the explicit U(1) symmetry-breaking interactions during inflation involving a nearly massless axial component of a complex scalar field P. We analyze the induced NG parameter f NL under scenarios where the axial field functions as either a curvaton or cold dark matter (CDM). In the curvaton framework, there is a conventional contribution to the local NG of f NL ≃ -O(1). Additional positive local NG can result from either the self-interactions of axial field fluctuations, their interactions with a light radial partner, or kinetic mixing with the inflaton via U(1) symmetry-breaking terms. We identify parameter regions where the interactions lead to cancellations, suppressing the overall local NG to |f loc NL | ≲ O(0.1). In the CDM scenario, these interactions enhance the NG in the isocurvature fluctuations. Moreover, interactions between the axial field and another light scalar, such as a curvaton, can generate O(1) curvature NG signals and significant mixed curvature-isocurvature NGs that are within the reach of future experiments with σ(f loc NL ) ∼ 1. We also explore the role of a heavy radial field in generating oscillating correlation signals, noting that such signals can dominate the shape of the mixed adiabatic-isocurvature bispectrum. In certain cases, an oscillatory isocurvature bispectrum signal may be observable in the future, aiding in distinguishing between certain types of the U(1)-breaking self-interactions of the axial field.

axions↗
DOE OSTI2021

Outer midplane neutral density measurements and H-mode fueling studies in NSTX-U

Neutral density profiles are measured on the outboard midplane of the National Spherical Torus Experiment Upgrade (NSTX-U) using a two dimensional camera (ENDD, edge neutral density diagnostic) filtered for deuterium Balmer α (D α ) emission interpreted via simulations using the Monte Carlo neutral transport code DEGAS 2. Deuterium atomic densities n D are calculated by inverting the line-integrated D α brightness and using local measurements of electron density ne and temperature T e to determine atomic rate coefficients. The assumptions used in the derivation of n D from D α emissivity are validated using DEGAS 2 to estimate contributions to emissivity due to electron impact excitation and molecular processes. In this work, experimental measurements and DEGAS 2 simulations are compared over a database of L- and H-mode discharges, showing good agreement in D α emissivity profiles. Residual disagreement between experiment and simulations is suggestive of the possible role of intermittent transport and uncertainties in the molecular data. DEGAS 2 simulations are further used to complement the ENDD diagnostic, extracting neutral (atomic and molecular) densities at locations where the ENDD measurement are not made or where the assumptions used in the ENDD analysis are not valid. Deuterium atomic densities and ionization profiles on the outer midplane are compared for L-mode and H-mode discharges in NSTX-U. One-way coupling of DEGAS 2 to UEDGE multi-fluid simulations constrained by experimental data is used to study edge fueling and neutral penetration in NSTX-U discharges.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Prediction of electron density and pressure profile shapes on NSTX-U using neural networks

A new model for prediction of electron density and pressure profile shapes on NSTX and NSTX-U has been developed using neural networks. The model has been trained and tested on measured profiles from experimental discharges during the first operational campaign of NSTX-U. By projecting profiles onto empirically derived basis functions, the model is able to efficiently and accurately reproduce profile shapes. In order to project the performance of the model to upcoming NSTX-U operations, a large database of profiles from the operation of NSTX is used to test performance as a function of available data. The rapid execution time of the model is well suited to the planned applications, including optimization during scenario development activities, and real-time plasma control. Finally, a potential application of the model to real-time profile estimation is demonstrated.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Current ramp-up studies for NSTX-U in support of the development of non-inductive current ramp-up scenarios in STs

The Spherical Tokamak (ST) is a low-aspect-ratio tokamak projected to enable simultaneous operation at high normalized toroidal beta and high bootstrap current fraction. However, a compact ST reactor cannot be built with a full-sized solenoid. The remaining current required for sustained operation must be ramped up non-inductively. Sustained 100% non-inductive current drive at the MA level has not yet been demonstrated on an ST. Non-inductive current ramp-up is therefore a more challenging objective that the NSTX-U research program aims to address. In support of this development, free-boundary TRANSP simulations have been used to develop a current ramp-up scenario in which a significant fraction of the current is driven non-inductively by a combination of neutral-beam and bootstrap current drive. The resulting discharge has properties favorable for non-inductive current drive, such as a low normalized internal plasma inductance of approximately 0.45, a minimum safety factor exceeding 2, and a slightly reversed-shear q-profile. In these discharges, the plasma current ramps to 900 kA within 250 ms in an L-mode configuration, with varying electron density and density profiles. These discharges should be suitable for next-step NSTX-U experiments aimed at generating a robust L-mode fiducial scenario with low central solenoid flux consumption, which could be progressively improved as new NSTX-U experimental discharges are developed.

Raman, Roger [Univ. of Washington, Seattle, WA (Un↗
DOE OSTI2020

Pressure dependence of antiferromagnetic and superconducting phases in U 2 Rh 1–x Pt x C 2

In this work, we report temperature (T)- and pressure (P)-dependent resistivity measurements on the isostructural compounds U 2 Rh 1–x Pt x C 2 (x = 0, 0.5, and 0.9) from which we construct a T–P–x phase diagram. Compounds with x = 0 and x = 0.5 are antiferromagnets below 22.1 and 9.4 K, respectively, and their Néel temperature (T N ) decreases under applied pressure. For x = 0, the critical pressure P c required to suppress T N to zero temperature is projected to be about 8.8 GPa, but P c for x = 0.5 is between 1.6 and 2.1 GPa. At atmospheric pressure, increasing Pt concentration in U 2 Rh (1–x) Pt x C 2 tunes magnetic transition temperatures to zero at a critical value of x c ≈ 0.7, and, consequently, we surmise the existence of a quantum-phase boundary in the P–x plane at T = 0 K that extends from (P = 0, x = xc) to (P c ≈ 8.8 GPa, x = 0). For x = 0.9, superconductivity appears at T c = 1.09 K , which decreases at a rate of ≈ –1 K/GPa that is nearly twice that found for U 2 PtC 2 whose T c is 1.47 K. Together, these results indicate that domes of magnetism and superconductivity formed with T–P–x variations are detached and that the two broken symmetries are independent of each other. Fluctuations in average composition produce rare regions that play an important role in determining physical properties of materials with noninteger x.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Measurement of U 238 ( n , n ' γ ) cross section data and their impact on reaction models

A better knowledge of (n,xn) reaction cross sections is important for both reaction modeling and energy applications. This article focuses on inelastic scattering of neutrons off 238 U for which improvements are needed to better constrain evaluations and solve inconsistencies in nuclear power reactor calculations. A new precise measurement of (n,xnγ) reaction cross sections on 238 U has been performed at the GELINA (Geel Electron LINear Accelerator) neutron facility operated by EC-JRC-Geel (Belgium) with the GRAPhEME (GeRmanium array for Actinides PrEcise MEasurements) setup. The prompt γ-ray spectroscopy method coupled to time-of-flight measurements is used to extract (n,xnγ) cross section values which can be further combined to infer the total neutron inelastic scattering cross section. Cross section data for 18 γ transitions (five never measured before) are presented and compared to the data in the literature. Here, emphasis is especially given to the uncertainty determination to produce partial cross section data as accurate as possible. Due to intrinsic limitations of the experimental method, the use of additional nuclear structure information coupled with theoretical modeling is required to determine the total (n, n') cross section over the whole neutron energy range. We have investigated modeling aspects of the 238 U(n,n'γ) cross sections related to the description of compound nucleus and preequilibirum mechanisms as well as the discrete part of nuclear structure. Through comparison between experimental and calculated (n,n'γ) cross sections, we pinpoint inaccuracies in the description of specific reaction mechanisms and challenge recently implemented models. This helps improving the whole modeling of the (n, n') reaction.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Digitization and subduction of S U ( N ) gauge theories

The simulation of lattice gauge theories on quantum computers necessitates digitizing gauge fields. One approach involves substituting the continuous gauge group with a discrete subgroup, but the implications of this approximation still need to be clarified. To gain insights, we investigate the subduction of S U ( 2 ) and S U ( 3 ) to discrete crystal-like subgroups. Using classical lattice calculations, we show that subduction offers valuable information based on subduced direct sums, helping us identify additional terms to incorporate into the lattice action that can mitigate the effects of digitization. Furthermore, we compute the static potentials of all irreducible representations of Σ ( 360 × 3 ) at a fixed lattice spacing. Our results reveal a percent-level agreement with the Casimir scaling of S U ( 3 ) for irreducible representations that subduce to a single Σ ( 360 × 3 ) irreducible representation. This provides a diagnostic measure of approximation quality, as some irreducible representations closely match the expected results while others exhibit significant deviations. Published by the American Physical Society 2024

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

First Simultaneous Determination of Inclusive and Exclusive | V u b |

The first simultaneous determination of the absolute value of the Cabibbo-Kobayashi-Maskawa matrix element V ub using inclusive and exclusive decays is performed with the full Belle data set at the $Υ$(4S) resonance, corresponding to an integrated luminosity of 711 fb -1 . We analyze collision events in which one B meson is fully reconstructed in hadronic modes. This allows for the reconstruction of the hadronic X u system of the semileptonic b → $πℓe_ℓ$ decay. We separate exclusive B → $πℓ\overline{ν}_ℓ$ decays from other inclusive B → $X_uℓ\overline{ν}_ℓ$ and backgrounds with a two-dimensional fit that utilizes the number of charged pions in the X u system and the four-momentum transfer q 2 between the B and X u systems. Combining our measurement with information from lattice QCD and QCD calculations of the inclusive partial rate as well as external experimental information on the shape of the B → $πℓe_ℓ$ form factor, we determine |$V^{excl}_{ub}$| = (3.78 ± 0.23 ± 0.16 ± 0.14) × 10 -3 and |$V^{incl}_{ub}$| = (3.88 ± 0.20 ± 0.31 ± 0.09) x 10 -3 , respectively, with the uncertainties being the statistical error, systematic errors, and theory errors. The ratio of |$V^{excl}_{ub}$|/|$V^{incl}_{ub}$| 0.97 ± 0.12 is compatible with unity.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

LDA + $U_{sc}$ calculations of phase relations in FeO

Using the LDA + $U_{sc}$ method, we present calculation phase relations of iron monoxides involving five polytypes in multiple spin-state configurations. In this work, the Hubbard parameter $\textit{U}$ is determined self-consistently simultaneously with the occupation matrix and structures at arbitrary pressures. The Hubbard parameter strongly depends on pressure, structure, and spin state. Comparison with experimental structural data indicates the LDA + $U_{sc}$ can predict structure, compression curves, phase relations, and transition pressures very well for the insulating $\textit{B}$1 and $\textit{iB}$8 states. However, it requires additional calculations using the Mermin functional that includes the electronic entropic contribution to the free energy to obtain an $\textit{nB}$8 metallic state and a consistent $\textit{iB}$8 to $\textit{nB}$8 insulator to metal transition pressure.

36 MATERIALS SCIENCE↗