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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 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Effective optimization of atomic decoration in giant and superstructurally ordered crystals with machine learning

Crystals with complicated geometry are often observed with mixed chemical occupancy among Wyckoff sites, presenting a unique challenge for accurate atomic modeling. Similar systems possessing exact occupancy on all the sites can exhibit superstructural ordering, dramatically inflating the unit cell size. In this work, a crystal graph convolutional neural network (CGCNN) is used to predict optimal atomic decorations on fixed crystalline geometries. This is achieved with a site permutation search (SPS) optimization algorithm based on Monte Carlo moves combined with simulated annealing and basin-hopping techniques. Our approach relies on the evidence that, for a given chemical composition, a CGCNN estimates the correct energetic ordering of different atomic decorations, as predicted by electronic structure calculations. This provides a suitable energy landscape that can be optimized according to site occupation, allowing the prediction of chemical decoration in crystals exhibiting mixed or disordered occupancy, or superstructural ordering. Verification of the procedure is carried out on several known compounds, including the superstructurally ordered clathrate compound Rb8Ga27Sb16 and vacancy-ordered perovskite Cs2SnI6, neither of which was previously seen during the neural network training. In addition, the critical temperature of an order–disorder phase transition in solid solution CuZn is probed with our SPS routines by sampling site configuration trajectories in the canonical ensemble. This strategy provides an accurate method for determining favorable decoration in complex crystals and analyzing site occupation at unprecedented speed and scale.

Chemistry↗
DOE OSTI2025

Spectral Clustering-Based Partitioning of Large-Scale Power Electronics-Based Power Systems for Small-Signal Stability Analysis

The nodal admittance matrix (NAM)-based approach is well-suited for small-signal stability analysis of large-scale power electronics-based power systems (PEPSs), as it preserves the system structure through its admittance matrix. Previous studies have explored partitioning such systems into subareas and interconnections to reduce computational burden; however, they lacked a formal algorithmic procedure for determining feasible partitions. While several grid partitioning methods, such as those based on graph theory or machine learning, exist in the literature, they cannot be directly applied to NAM-based analysis due to differing objectives and constraints. Here, this paper addresses this gap by presenting a systematic, step-by-step procedure for applying a spectral partitioning algorithm that yields a division of the system into subareas suitable for NAM-based analysis. The computational complexity of the proposed method is also derived to demonstrate its efficiency and justify the practicality of the resulting subarea decomposition. The performance of the partitioning method is evaluated by applying the spectral clustering-derived subareas and interconnections to the NAM-based partitioning approach on a 140-bus system. Computational times for the full-system and partitioned NAM analyses are compared using MATLAB. Additionally, PSCAD simulations of the complete system and partitioned subareas are carried out to verify the effectiveness of the proposed method.

Nupur [Univ. of Tennessee, Knoxville, TN (United S↗
DOE OSTI2025

A Bayesian framework to investigate radiation reaction in strong fields

Recent experiments aiming to measure phenomena predicted by strong-field quantum electrodynamics (SFQED) have done so by colliding relativistic electron beams and high-power lasers. In such experiments, measurements of collision parameters are not always feasible. However, precise knowledge of these parameters is required to accurately test SFQED. Here, we present a novel Bayesian inference procedure that infers collision parameters that could not be measured on-shot. This procedure is applicable to all-optical non-linear Compton scattering experiments investigating radiation reaction. The framework allows multiple diagnostics to be combined self-consistently and facilitates the inclusion of known information pertaining to the collision parameters. Using this Bayesian analysis, the relative validity of the classical, quantum-continuous and quantum-stochastic models of radiation reaction was compared for several test cases, which demonstrates the accuracy and model selection capability of the framework and highlight its robustness if the experimental values of fixed parameters differ from their values in the models.

47 OTHER INSTRUMENTATION↗
DOE OSTI2024

ATLAS-MAP: An Automated Test Station for Gated Electronic Transport Measurements

The diversification of electronic materials in devices provides a strong incentive for methods to rapidly correlate device performance with fabrication decisions. In this work, we present a low-cost automated test station for gated electronic transport measurements of field-effect transistors. Utilizing open-source PyMeasure libraries for transparent instrument control, the “ATLAS-MAP” system serves as a customizable interface between sourcemeters and samples under test and is programmed to conduct transfer curve and van der Pauw methods with static and sweeping gate voltages. Zinc oxide transistors of variable thickness (5, 10, and 20 nm) and channel size (50 μm to 3 mm, of equal length and width) were fabricated to validate the design. Standardization of testing procedures and raw data formatting enabled automated data analysis. A detailed list of parts and code files for the system are provided.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Technology readiness assessment of magnetohydrodynamic stability control

The technology readiness level scale is revised with clear definitions for magnetohydrodynamic stability control technologies for magnetic confinement fusion. The definitions are in the form of a sentence with three dimensions, which are the system complexity, the test environment, and the cost. A clear and simple definition is sought after to make an assessment based on the evidence which is agreeable to the fusion energy development community. A sample technology readiness assessment (TRA) for the electron cyclotron current drive-based control of neoclassical tearing mode for ST Advanced Reactor, using the proposed scale, reveals that the risk of a TRA being misinterpreted is high, which can only be avoided with an understanding of the procedure described in this paper.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Static Subspace Approximation for Random Phase Approximation Correlation Energies: Applications to Materials for Catalysis and Electrochemistry

Modeling complex materials using high-fidelity, ab initio methods at low cost is a fundamental goal for quantum chemical software packages. The GW approximation and random phase approximation (RPA) provide a unified description of both electronic structure and total energies using the same physics in a many-body perturbative approach that can be more accurate than generalized-gradient density functional theory (DFT) methods. However, GW/RPA implementations have historically been limited to either specific materials classes or application toward small chemical systems. Here, the static subspace approximation allows for reduced cost full-frequency GW/RPA calculations and has previously been benchmarked thoroughly for GW calculations. Here, we describe our approach to including partial occupations of electronic orbitals in full-frequency GW and RPA calculations for the study of electrocatalysts. We benchmarked RPA total energy calculations using the subspace approximation across a diverse test suite of materials for a variety of computational parameters. The benchmarking quantifies the impact of different extrapolation procedures for representing the static polarizability at infinite screened cutoff, and shows that using screened cutoffs above 20-25 Ryd result in diminishing accuracy returns for predicting RPA total energies. Additionally, for moderately sized electrocatalytic models, 2-3 times fewer computational resources are used to compute RPA total energies by representing the static polarizability with 20-30% of the static subspace basis, with an error of approximately 0.01 eV or better in RPA adsorption energy calculations. Finally, we show that for these electrochemical models RPA can shift DFT adsorption energy shifts by up to 0.5 eV and that GW can frequently shift DFT eigenvalues of surface and adsorbate states by approximately 0.5-1 eV.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Development of PNNL’s Plutonium Metallography Capability

The goal of this project was to develop plutonium metallography capabilities and establish workflows for characterization at PNNL’s Radiological Processing Facility (RPL). Developing and expanding on this capability opens more opportunities for PNNL to better support science through collaborations with other labs, plants, and sites withing the Department of Energy Complex and through programs within the National Nuclear Security Administration. This project established metallography equipment in an air glovebox, polishing protocols, as well as radiological and facility controls and procedures so that gram quantities of plutonium metal could be analyzed on multiple characterization tools. Data was collected and analyzed on two different delta phase plutonium - Gallium samples and a calciothermically reduced alpha plutonium metal using a combination of optical and electron microscopy, powder X-ray diffraction, and atom probe tomography. This report highlights the metallography capabilities, some preliminary data collections, and plans at PNNL to support plutonium material science.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Polymer nanoparticle photocatalysts realized in non-aqueous solvents

Colloidal organic nanoparticles (oNPs) have emerged as a promising category of photocatalyst, thanks to their long-lived surface-bound charges, electronic tunability, and strong absorption in the visible spectrum. Our previous research has established a direct correlation between charge generation in oNPs and their photocatalytic activity, highlighting their effectiveness as a framework for stable, long-lived free carriers. However, oNPs have been restricted to use only in aqueous environments as a result of being synthesized via either nano-emulsion or nano-precipitation procedures. Herein, we present a method for transferring oNP photocatalysts from water into polar non-aqueous solvents while retaining their long-term colloidal stability. We observed that the polymer chains in the solvent-transferred oNPs rearrange from a predominantly H-aggregate structure in water to a combination of H- and J-aggregate characteristics in N,N-dimethylformamide, suggesting a dynamic rearrangement in response to the new solvent environment. Importantly, transient absorption and time-resolved microwave conductivity measurements confirm that the solvent-transferred oNPs maintain their ability to generate free charges at an internal heterojunction. This development opens unique opportunities for eventually leveraging light-generated, long-lived electrons and holes in synthetic redox chemistry across diverse solvent environments, a direction that will be explored in future studies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

NOCI-F Electronic Couplings in Assemblies of Indolonaphthyridine Molecules: From Dimers to the Full Stack

Key electronic processes related to molecular excitonic states of finite stacks of indolonaphthyridine molecules are analyzed via the non-orthogonal configuration interaction with fragments (NOCI-F) method. Indolonaphthyridine is an organic chromophore that can undergo several electronic photoexcitation-related intermolecular processes, such as exciton and electron transfer. The structures studied here are noncrystalline arrangements built as either ordered stacks of indolonaphthyridine or stacks extracted from molecular dynamics simulations including thermal disorder. Taking dimers or trimers from either model, we performed CASSCF and NOCI-F calculations to quantify the intermolecular electronic couplings governing singlet fission, excited singlet and triplet diffusion, and hole and electron diffusion processes. Also, comparing the results for the different models, we studied the effect of structural disorder and distortion on these couplings. Finally, we present a newly developed, advanced postanalysis tool. It takes the NOCI-F data as input to carry out a multifragment full Hamiltonian procedure that involves the complete stack, providing physical information not available from the dimer/trimer models, hence giving access to additional insight into the material’s properties.

coupling reactions↗
DOE OSTI2026

Demonstration of a diamond anvil cell platform at the Linac Coherent Light Source: capabilities and outlook

A novel X-ray free electron laser (XFEL) diffraction setup for use with diamond anvil cells (DACs) at the Linac Coherent Light Source (LCLS) is described. The new diamond window at the Matter at Extreme Conditions (MEC) instrument allows hard X-ray experiments on DACs to be performed in air. The platform is described along with alignment and calibration procedures, and details of the X-ray beam and diagnostics. Example data are presented, including a reversible XFEL-induced phase transition in CsPbI 3 . The DAC setup was commissioned at MEC, but is applicable to most LCLS instruments where the unique pulse structures available at LCLS offer access to new ultrafast experimental techniques at high pressure.

Linac Coherent Light Source (LCLS)↗
DOE OSTI2026

Organo-catalyzed deamination of polystyrene sulfonamide for diverse post-polymerization modification of styrenic polymers

Post-polymerization modification allows for the incorporation of functional groups that would otherwise be incompatible with polymerization conditions, enhancing synthetic efficiency and facilitating the creation of complex polymer architectures for specialized applications, such as biomedical devices, electronics, and advanced coatings. Herein, we report a method inspired by late-stage functionalization of small molecules for the post-polymerization modification of aromatic polymers, specifically polystyrene (PS), under mild reaction conditions. First, PS was converted to polystyrene sulfonamide (PSSNH 2 ) with an 85% yield using established procedures. PSSNH 2 was subsequently transformed into a reactive sulfinate by deamination using an N-heterocyclic carbene (NHC) catalyst and benzaldehyde. The catalytic process was optimized by varying catalysts, solvents, bases, temperatures, and reaction times. The highest degree of deamination was 88% with a bicyclic NHC and K 2 CO 3 base in DMSO for 18 hours at 120 °C. The reactive sulfinate was then treated with various functional reagents, resulting in a library of aromatic polymers with different substituents with high degrees of functionalization ranging from 74% to 98%. Similarly, we modified expanded PS waste with trifluorobutyl iodide with a degree of functionalization of 72%, highlighting a new avenue for plastic upgrading. This approach could be used to rapidly generate functionalized polymers from PS with potential applications, including antibacterial properties and flame retardancy.

Shrestha, Tulaja [Univ. of Delaware, Newark, DE (U↗
DOE OSTI2025

Polarized Photocathodes development for the EIC: Optimizing Spin and Quantum Efficiency

GaAs/GaAsP superlattice photocathodes play a critical role for producing highly polarized electron beams for the Electron-Ion Collider (EIC) at Brookhaven National Laboratory. The electron pre-injector for the EIC requires electron bunches with high bunch charge (1-2 nC) and high polarization, from GaAs-based superlattice photocathode. Herein, we have systematically investigated a range of GaAs/GaAsP superlattice photocathodes fabricated via molecular beam epitaxy (MBE) and metal-organic chemical vapor deposition (MOCVD). Through optimization of pre-cleaning procedures and surface doping conditions, we aim to identify the most promising photocathode configurations for future EIC operations. To enhance the quantum efficiency (QE), a Distributed Bragg Reflector structure is frequently incorporated beneath the superlattice. While this approach effectively increases QE, it also introduces additional complexities that can adversely influence spin polarization and the spectral response at specific laser wavelengths. This note provides an overview of superlattice GaAs development and outlines the EIC team’s ongoing efforts to address related challenges and advance high-performance photocathode development tailored for the EIC. Over five years of multi-institutional collaboration and measurements of about 50 SL-GaAs samples, our analysis presents statistics on samples exhibiting high ESP and high QE. It will help to set the initial ESP requirements for the EIC project.

43 PARTICLE ACCELERATORS↗
DOE OSTI2025

The ATLAS Inner Tracker Strip Detector System for the Phase-II Large Hadron Collider Upgrade

ATLAS is currently preparing for the HL-LHC upgrade, with an all-silicon Inner Tracker (ITk) that will replace the current Inner Detector. The ITk will feature a pixel detector surrounded by a strip detector, with the strip system consisting of four barrel layers and 12 endcap disks. After successful completion of a large-scale prototyping program, final design reviews have been completed in key areas, such as sensors, modules, front-end electronics, and ASICs. We present an overview of the strip system and highlight the final design choices of sensors, modules, and ASICs. We summarize the results achieved during prototyping and the current status of production and pre-production on various detector components, with an emphasis on QA and QC procedures.

Duden, Emily (ORCID:0000000290929344)↗
DOE OSTI2025

Reversed magnetic shear scenario development in NSTX-U using TRANSP

Abstract Understanding and control of electron thermal transport is a critical point of research in magnetic fusion experiments. Previous experiments have shown that operation with reversed magnetic shear (RMS) can suppress electron thermal transport, resulting in the generation of internal transport barriers (ITBs), with the location of the ITB correlated with the location of minimum magnetic shear. The recent upgrades to NSTX—increased magnetic field up to 1 T, increased plasma current up to 2 MA, 2nd neutral beam—present an increased operating space in which to explore electron thermal transport in RMS plasmas. Utilizing TRANSP, we have developed operating scenarios by which to generate RMS in NSTX-U. The results suggest that RMS in NSTX-U can be generated through fast current ramp and early beam injection into a large plasma volume. This is very similar to the procedure that was followed in both TFTR and NSTX to generate RMS. Sustainment of RMS, disregarding non-( q min = 1) MHD events, requires maintaining a large plasma volume, and increasing the core T e , either via increased plasma current and/or adding heating power. Using this procedure, RMS was sustained for ∼1 s, with q min > 1 for that period.

Galante, M. E. (ORCID:0009000098149425)↗
DOE OSTI2025

Magnetic Field Mapping Design for the MOLLER Spectrometer Magnets at Jefferson Lab

The Thomas Jefferson National Accelerator Facility (JLab) has developed a unique spectrometer system to study the weak interaction between electrons. The "Measurement of Lepton-Lepton Electroweak Reaction" (MOLLER) experiment, utilizing JLab's recent 12 GeV electron beam upgrade, is scheduled to operate for three years. Central to the MOLLER experiment are five water-cooled toroidal magnets, each with a unique geometry and seven-fold symmetry, designed to focus the particles. These magnets generate the magnetic field needed to separate incident beam electrons scattered from target electrons (Møller scattering) and protons (elastic e-p scattering) within a liquid hydrogen target. Here, this paper details the magnet field measuring technique developed to map all five MOLLER toroidal magnets at multiple locations inside and along the bore. It covers the design, mounting, and operation of the probe, along with the calibration procedure to determine the field and to prepare a field map for GEANT4 analysis. Additionally, the paper addresses the challenges of accurately measuring low magnetic fields.

Ghoshal, Probir K. [Thomas Jefferson National Acce↗
DOE OSTI2026

Demonstration of a diamond anvil cell platform at the Linac Coherent Light Source: Capabilities and Outlook

A novel x-ray free electron laser (XFEL) diffraction setup for use with diamond anvil cells (DACs) at the Linac Coherent Light Source (LCLS) is described. Using the new diamond window at the Matter at Extreme Conditions (MEC) instrument, it allows hard x-ray experiments on DACs to be performed in air. The platform is described along with alignment and calibration procedures and details of the x-ray beam and diagnostics. Example data are presented, including a reversible XFEL induced phase transition in CsPbI3. The DAC setup was commissioned at MEC, but is applicable to most LCLS instruments where the unique pulse structures available at LCLS offer access to new ultrafast experimental techniques at high pressure.

Diamond Anvil Cells, LCLS, XFEL, High-Pressure↗
DOE OSTI2024

Three-wave coupling observed between a shear Alfvén wave and a kink-unstable magnetic flux rope

Results from a laboratory experiment are presented in which, for the first time, a shear Alfvén wave is launched using an antenna in a current-carrying plasma column that is tailored to be either stable or unstable to the kink oscillation. As the plasma is driven kink unstable, the frequency power spectrum of the Alfvén wave evolves from a single peak to a peak with multiple sidebands separated by integer multiples of the kink frequency. The main sidebands (one on either side of the launched wave peak in the power spectrum) are analyzed using azimuthal wavenumber matching, perpendicular and parallel wavenumber decomposition, and bispectral time series analysis. The dispersion relation and three-wave matching conditions are satisfied, given each sideband is a propagating Alfvén wave that results from the interaction of the pump Alfvén wave and the co-propagating component of a half-wavelength, standing kink mode. The interaction is shown to generate smaller perpendicular wavelength Alfvén waves that drive energy transport to scales that will approach the dissipation scale of k⊥ρs=1, with k⊥ being the perpendicular wavenumber and ρs being the ion gyroradius at the electron temperature.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Aerosol-Jet Printed Transferable Millimeter-Wave Circuits

Printed millimeter wave (mmW) electronics have been of high interest in the field of communications for some time now due to the potential ability to fabricate mmW systems that utilize 3-Dimension Heterogeneous Integration (3DHI) to improve performance beyond traditional systems. Here, in this paper, a method for fabricating transferable mmW structures via aerosol-jet printing (AJP) is presented. A PDMS stamp assisted liftoff procedure is developed to separate the printed part from a rigid printing support surface and apply it to an adhesive target surface. Several microstrip (MS) line structures are demonstrated to characterize the effect of stamp transfer on the RF performance of the printed circuits. The effects of printed vias on RF probe pads and shifts in the resonant frequencies of a Beatty standard line after transfer are considered and characterized using S-parameter measurements.

42 ENGINEERING↗