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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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Automated Redox Titrations via Interdigitated Electrode Arrays: Application to the Mediated Electron Transfer Interrogation of Charge and Rate on Electrodeposited Polymers

Mediated electron transfer (MET) plays a crucial role in energy storage and conversion technologies such as redox targeting flow batteries (RTFBs), yet its experimental investigation often requires labor-intensive and low-throughput setups. To address this, we developed a microfabricated interdigitated electrode array (IDA) platform that enables automated, high-throughput electrochemical redox titration measurement to be performed to study the MET process. Our redox titration method enables simultaneous measurement of the charge capacity and rate of MET processes on a material or surface. Automated redox titration (ART) facilitates systematic investigation of the MET process across a broad parameter space, exemplified through the study of polypyrrole (PPy) and a pyrene-4,5,9,10-tetrone azo group-based polymer (PTAP), both redox-active polymers relevant to various energy storage applications. Using PPy as a model material, 500 redox titration measurements were conducted within 50 h, varying the electrode gap widths, polymer charging potentials, voltammetric scan rates, and electrolyte concentrations. Finite-element simulations confirmed the electrochemical responses and elucidated the kinetics of the MET reactions. Our automated methodology was further tested with PTAP, revealing a surprising charging potential dependence on the rate of MET. The automation, flexibility, and scalability of our redox titration platform pave the way not only for advanced studies of MET processes relevant to RTFBs, but also with implications in the understanding of next-generation energy storage materials, molecular electrocatalysis, and biosensing.

electrochemical analysis↗
DOE OSTI2024

A Skipper-CCD Light Shield for X-Ray Detection in Space

We present advancements in the design of Skipper-CCD sensors for X-ray detection in environments with high optical backgrounds, such as those expected in space. These packages incorporate a custom-made aluminum shield on the CCD surface that blocks over 99% of visible light while preserving the efficiency for keV X-rays. These features allow us to perform precise X-ray measurements in environments challenged by visible light interference. Furthermore, we briefly discuss the potential implementation of this design concept in frame-transfer CCDs, opening opportunities for broader applications and advancements in imaging technologies.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Shear Assisted Processing and Extrusion of Magnesium Alloy Machining Chips

The Pacific Northwest National Laboratory (PNNL) utilized Shear Assisted Processing and Extrusion (ShAPE) to convert magnesium alloy machining chips directly into wrought material. PNNL fabricated 0.25” and 0.50” round rod from cold compacted briquettes pressed from dry-machined chips by Loukus Technologies. The alloy composition is proprietary and protected by a Materials Transfer Agreement (MTA) between PNNL and Loukus. Extrusions were fabricated using the ShAPE 2.0 machine, tooling, and process. PNNL is evaluating tensile properties per ASTM E8 and microstructure for grain size, texture, and porosity using Scanning Electron Microscopy (SEM) and Electron Backscatter Diffraction (EBSD). Tensile properties and microstructure results were not available at the time of writing this document. Extruded rods have also been sent to Loukus for evaluation.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Combining physics-based and data-driven models for quantitatively accurate plasma profile prediction that extrapolates well; with application to DIII-D, AUG, and ITER tokamaks

For design, scenario planning, and control, ITER and all other envisioned tokamaks rely on a variety of statistical and physics-based models to extrapolate to unseen regimes; most notably from low plasma current to high. A 'meta-learning' methodology for combining the accuracy of data-driven models with the generalizability of physics-based models is described and tested, yielding a 5–10 percent improvement in performance beyond either alone for the task of extrapolating time-dependent plasma profile prediction from low- to high- plasma current DIII-D tokamak discharges. Meanwhile, it is shown that both machine learning models extrapolated far-distribution and state-of-the-art 'physics-based' profile predictors fare worse than merely assuming plasma profiles do not change from their initial values. Finally, a variety of other mechanisms for helping data-driven models generalize—transfer learning, adding contextual information from physics simulators, and adding data from the ASDEX Upgrade tokamak—are attempted for similar extrapolation tasks but, in the methodology used in this paper, yield no significant improvement beyond simple data-driven models. Results are summarized in figures 15 and 16.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Dynamic Competition between Hubbard and Superexchange Interactions Selectively Localizes Electrons and Holes through Polarons

Controlling the effects of photoexcited polarons in transition metal oxides can enable the long time-scale charge separation necessary for renewable energy applications and controlling new quantum phases through dynamically tunable electron–phonon coupling. In previously studied transition metal oxides, polaron formation is facilitated by a photoexcited ligand-to-metal charge transfer (LMCT). When the polaron is formed, oxygen atoms move away from iron centers, which increases carrier localization at the metal center and decreases charge hopping. Studies of yttrium iron garnet and erbium iron oxide have suggested that strong electron and spin correlations can modulate photoexcited polaron formation. To understand the interplay between strong spin and electronic correlations in highly polar materials, we studied gadolinium iron oxide (GdFeO 3 ), which selectively forms photoexcited polarons through an Fe–O–Fe superexchange interaction. Excitation-wavelength-dependent transient extreme ultraviolet (XUV) spectroscopy selectively excites LMCT and metal-to-metal charge transfer (MMCT) transitions. Here, the LMCT transition suppresses photoexcited polaron formation due to the balance between superexchange and Hubbard interactions, while MMCT transitions result in photoexcited polaron formation within 250 ± 40 fs. Ab initio theory demonstrates that electron and hole polarons localize on iron centers following MMCT. In addition to understanding how strong electronic and spin correlations can control strong electron–phonon coupling, these experiments separately measure electron and hole polaron interactions on neighboring metal centers for the first time, providing insight into a large range of charge-transfer and Mott–Hubbard insulators.

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

Advancements in Heat Transfer and Fluid Mechanics (Fundamentals and Applications)

Thermo-fluid science is a foundational discipline for numerous mechanical systems, particularly in energy production and building equipment, where thermal and mechanical energy transfer play critical roles. Advancements in heat transfer and fluid mechanics have significantly enhanced these systems, driving progress in associated market sectors. For instance, evaporator and condenser coils are essential for optimizing vapor compression cycles in building equipment. Heat pumps used for space and water heating constitute a major share of building systems, with microchannel heat exchanger technology at the forefront of these innovations. It is worth mentioning that advancements in heat transfer and fluid mechanics significantly alleviate the challenge of designing energy-efficient building equipment. The development of research techniques has contributed significantly to the advancement of science; for example, in the experimental field, non-intrusive measurement techniques such as Particle Image Velocimetry (PIV) are now capable of resolving flow behavior in a 3D format for different length and time scales.

42 ENGINEERING↗
DOE OSTI2026

Scaling dynamics in low-salt-rejection reverse osmosis for high-salinity produced water desalination: Mechanistic modeling and membrane autopsy

Membrane scaling remains a critical barrier to the reliable operation of desalination systems, particularly for hypersaline produced water (PW) treatment. This study fills the knowledge gap of autopsy-based model validation for PW desalination by elucidating scaling mechanisms in a Low-Salt-Rejection Reverse Osmosis (LSRRO) system through the integration of pilot-scale experimentation and complementary modeling approaches. A semi-empirical modeling framework was developed and applied to a multistage pilot LSRRO system equipped with nanofiltration and RO membranes treating high-salinity PW from the Permian Basin. Water quality analysis showed that total dissolved solids decreased from ~130,000 mg/L to ~1900 mg/L in the permeate, then further reduced to ~300 mg/L by a second-pass RO. Two different thermodynamic modeling approaches were evaluated: the first extends the LSRRO framework by incorporating system complexity and scaling phenomena, whereas the second method explicitly captures concentration polarization in localized supersaturation. Both methods illustrate the tendency for carbonate and sulfate scaling throughout the stages. Membrane autopsies revealed a silica-dominated deposit matrix, localized CaSO 4 at Stage 2, and minor barite/celestite despite their prominence in model predictions. Quantum-chemical calculations indicated silica scaling can be rationalized by favorable adsorption of H 4 SiO 4 on Fe-oxide surfaces (ΔG ≈ −44 kJ/mol), providing a kinetic pathway for interfacial inorganic polymerization even when bulk equilibrium predictions are conservative. Overall, the thermodynamic scaling modeling and membrane autopsy revealed heterogeneous, localized deposits with limited impact on LSRRO performance, while quantum analysis rationalized the thermodynamically unfavorable precipitation formation under bulk equilibrium, reconciling model–autopsy discrepancies. These insights support targeted pretreatment and silica-specific antiscalants to extend membrane lifetime and increase recovery, providing a transferable framework for hypersaline water desalination systems. The combined experimental–computational approach provides new mechanistic insight into scaling in hypersaline membrane systems and establishes a transferable framework for predicting and mitigating scaling in next-generation desalination technologies.

Low-salt-rejection reverse osmosis↗
DOE OSTI2025

Mechanical-Bond-Enabled Highly Efficient Charge Separation in a Light-Harvesting Hetero[2]Catenane

Photodriven charge separation is a key process for converting solar energy into chemical energy. However, it remains a challenge to develop artificial light-harvesting materials that can simultaneously achieve ultrafast charge separation and a long-lived charge-separated state with low energy loss. In contrast to conventional strategies based on covalent or noncovalent interactions, we employed a mechanical bond to forcibly assemble two strongly electron-deficient cationic chromophores (TTzBo x4+ and PDI-C 2+ ), which have very similar reduction potentials and exhibit limited noncovalent interactions, into a hetero[2]catenane (TTzPCat 6+ ). This design provides efficient π electronic couplings, enabling ultrafast charge separation (<2.3 ps) even with a low driving force (|ΔG CS | ≈ 160 meV). Furthermore, the adaptive molecular conformation of TTzPCat 6+ , in combination with the Marcus inverted region effect, successfully prolongs the charge-separated state lifetime (k CS /k CR > 1000), surpassing the conventional trade-off between driving force and charge separation efficiency in heterogeneous donor–acceptor systems. The photocatalytic system based on TTzPCat 6+ exhibits an over 2-fold enhancement in selective oxidation of aryl sulfides under mild conditions, demonstrating the potential of mechanical bonding for preparing photocatalytic materials. This investigation not only highlights a strategy for achieving highly efficient charge separation with low energy loss but also offers fresh insights into developing efficient solar energy conversion systems.

Charge transfer↗
DOE OSTI2024

Directly driven magnetized fast-ignition targets with steep density gradients for inertial fusion energy

The development of advanced targets capable of achieving ignition with improved energy gain at lower driver energies is one of four key technical challenges to be solved in order to realize economical inertial fusion energy. We report the minimum energy necessary for a small hemispherical mass of fast-ignited high-density deuterium–tritium fuel to explosively ignite a significantly larger hemispherical mass of assembled cold fuel with much lower mass density, both with and without a flux-compressed magnetic field connecting the two regions. With the magnetic field, the burn rate improves, and lower energy states become more effective. The imploded fuel reservoir available in the lower-density, larger-mass region of the steep density gradient determines whether the fusion yield is several hundred MJ or up to a few GJ. We report a case wherein the cold reservoir ignited and produced high gain with the assistance of only ~700 kJ of hotspot yield, an amount that has already been demonstrated as feasible in laboratory experiments using indirect-drive targets.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

A review on charged-particle transport modeling for laser direct-drive fusion

Inertial confinement fusion (ICF) with the laser-indirect-drive scheme has recently made a tremendous breakthrough recently after decades of intensive research effort. Taking this success to the next step, the ICF community is coming to a general consensus that laser direct-drive (LDD) fusion might be the viable way for enabling inertial fusion energy (IFE) and high-gain targets for other applications. Designing and understanding LDD fusion targets heavily rely on radiation-hydrodynamic code simulations, in which charged-particle transport plays an essential role in modeling laser-target energy coupling and bootstrap heating of fusion-produced α-particles. To better simulate charged-particle transport in LDD targets, over the past four decades the plasma physics community has advanced transport calculations from simple plasma physics models to sophisticated computations based on first-principles methods. In this review, we give an overview of the current status of charged-particle transport modeling for LDD fusion, including what challenges we still face and the possible paths moving forward to advance transport modeling for ICF simulations. We hope this review will provide a summary of exciting challenges to stimulate young minds to enter the field, facilitate further progress in understanding warm-dense matter physics, and ultimately bridge toward the success of reliable LDD fusion designs for IFE and other high-gain ICF applications.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Effect of self-generated magnetic fields on x-ray emission in Kr-filled targets at the National Ignition Facility

We examine the effects of self-generated magnetic fields in a Kr gas pipe x-ray source platform. X-ray emission from Kr plasma is dependent on the plasma conditions, as the ionization state is largely a function of temperature. Magnetic fields are known to limit heat conduction, which increases temperature. We show that the emission in simulations of the gas pipe x-ray source is dependent on how self-generated magnetic fields are modeled. The inclusion of self-generated magnetic fields in simulations more accurately captures the emission of lower energy x-ray emission (L-shell), bringing results closer to experiments. The modeled x-ray emission and self-generated magnetic fields are shown to be particularly sensitive to the inclusion of the Nernst effect in simulations. Severely limiting the Nernst effect leads to a hotter Kr plasma, which can account for the discrepancy seen in earlier studies. By modifying the Nernst effect multiplier, we can achieve better experimental agreement in x-ray emission from gas pipes; the value of the multiplier that leads to the best agreement is dependent on the laser power of the drive. Currently, the suppression factor of the Nernst effect needed for high power drives (PL>200 TW) is more restrictive than what is currently put forward by non-local models.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

An experimentally informed design process for future inertial confinement fusion facilities

The achievement of ignition in the laboratory has renewed interest in defining the requirements for a future high-gain inertial confinement fusion (ICF) facility. Our best chance of predicting future ICF performance is with 3-D radiation hydrodynamic simulations that have been benchmarked against experimental data, but their high computational cost is prohibitive for use in practical design studies. We introduce a hierarchical approach where 3-D simulations are tuned to match experimental measurements and used to train 3-D degradation models in 1-D simulations allowing for accurate predictions over the entire OMEGA direct-drive database. A genetic algorithm was used in combination with the trained 1-D simulations to search for optimal direct-drive implosion designs at driver energies ranging from 20 kJ to 10 MJ. As the fidelity of 3-D codes improves, this approach will provide a viable experimentally informed tool for defining the next ICF facility.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Transferable GeSn ribbon photodetectors for high-speed short-wave infrared photonic applications

We experimentally demonstrate a low-cost transfer process of GeSn ribbons to insulating substrates for short-wave infrared (SWIR) sensing/imaging applications. By releasing the original compressive GeSn layer to nearly fully relaxed state GeSn ribbons, the room-temperature spectral response of the photodetector is further extended to 3.2 μm, which can cover the entire SWIR range. Compared with the as-grown GeSn reference photodetectors, the fabricated GeSn ribbon photodetectors have a fivefold improvement in the light-to-dark current ratio, which can improve the detectivity for high-performance photodetection. The transient performance of a GeSn ribbon photodetector is investigated with a rise time of about 40 μs, which exceeds the response time of most GeSn (Ge)-related devices. In addition, this transfer process can be applied on various substrates, making it a versatile technology that can be used for various applications ranging from optoelectronics to large-area electronics. These results provide insightful guidance for the development of low-cost and high-speed SWIR photodetectors based on Sn-containing group IV low-dimensional structures.

42 ENGINEERING↗
DOE OSTI2025

Levelized cost and carbon intensity of solar hydrogen production via water splitting using a scalable and intrinsically safe photocatalytic Z-scheme raceway system

Generating hydrogen from local energy resources such as solar or wind would unlock a low-carbon energy carrier that could be used to reduce greenhouse gas emissions in sectors such as industry and transportation. Yet, the allocation of new or existing power generation solely to hydrogen production remains contentious due to disputes regarding emissions accounting. Photocatalytic (PC) hydrogen production technologies offer a unique solution, as hydrogen is produced directly from solar energy and water, without the need for electricity generation. However, cost projections for all photocatalytic designs to date have suggested that they are not cost competitive compared to conventional electrolysis systems manufactured at scale. Herein, we offer the first illustrative benchmark of cost and carbon intensity of hydrogen produced in a type 2 “Z-scheme” photocatalytic reactor design, which employs suspended semiconducting nanoconductor particles organized into two stacked volumes in a raceway design. The “Z-scheme” system utilizes two separate photoabsorber particles, tuned to drive either the hydrogen evolution reaction or the oxygen evolution reaction individually, connected via a reversible, charge transfer redox couple in solution. Furthermore, the results suggest a highly competitive and scalable technology, that justifies further experimental validation and prototyping in the field.

Carbon↗
DOE OSTI2025

Development and transferability of neural-network models for plasma-surface interactions

Plasma-surface interactions are increasingly critical to modern technologies; yet, accurate molecular dynamics simulations remain limited by the capabilities of interatomic potentials. Deep Potentials (DPs) promise to revolutionize the field by providing a systematic method for producing accurate interatomic potentials. The primary challenge of DP development is selecting a dataset, which efficiently spans the set of atomic environments one expects to encounter in the subsequent molecular dynamics simulations. The computational cost of density functional theory calculations, which are the typical basis for DP development, makes it impossible to directly verify the quality of a given DP. To address this challenge, we explore the development of a deep-learned interatomic potential, “DeepREBO,” trained to reproduce the behavior of the REBO2 empirical potential, enabling direct validation of training methodology and transferability. Using an active learning framework, we begin with a minimal dataset and iteratively expand it to train a Deep Potential-Smooth Edition model that faithfully reproduces REBO2 results for 25 eV hydrogen bombardment of diamond (001), a particularly challenging case. We show that small, carefully curated datasets can outperform large, unguided ones, with effective models requiring fewer than 15 000 snapshots. Subsequent transferability tests demonstrate that while DeepREBO generalizes well to diamond (111) surfaces, performance degrades for amorphous carbon or higher-energy impacts, highlighting the need for use-case-specific training data. We also evaluate methods to improve short-range repulsion. This study outlines best practices for training robust deep potentials and underscores the importance of dataset design for predictive plasma simulations.

Ab-initio molecular dynamics↗
DOE OSTI2025

Understanding the Conductivity and Transference Trade-Off in Polymer Electrolytes Using a Robeson-Inspired Upper Bound

The development of high-performance electrolytes is crucial for advancing next-generation lithium and sodium battery technologies. Since the cation is the working ion in both technologies, electrolytes exhibiting the rapid cation transport are essential for making progress. Pathways to optimize electrolytes are unclear due to the inherent trade-off between conductivity and cation transference. While this trade-off is sometimes recognized, there are no well-accepted methodologies for quantifying it. Inspired by the Robeson upper bound for the permeability–selectivity trade-off in gas separation membranes, we propose an approach for quantifying the trade-off in electrolytes using Newman’s concentrated solution theory. We suggest calling this the Newman upper bound. By analyzing published data from 30 polymer electrolytes containing univalent lithium and sodium salts, the Newman upper bound is expressed as κ = 2.0­(1/ρ+ – 1) where κ (mS/cm) is conductivity and ρ+ is the current fraction measured in a symmetric cell as first described by Bruce et al. [J. Electroanal. Chem. Interfacial Electrochem. 1987, 225 (1), 1–17]. This formulation of the upper bound introduces a critical guiding metric for designing next-generation polymer electrolytes; it highlights factors underlying the trade-off, including the salt diffusion coefficient (D), cation transference number relative to solvent velocity ( t + 0 ), and thermodynamic factor (1 + (d lnγ+–)/(d lnm)), where γ+– is the mean molar activity coefficient and m is the molality. These parameters have been measured for very few electrolytes. We posit that establishing the molecular properties that govern these parameters will lead to improved electrolytes that greatly exceed the current upper bound.

He, Zirong↗
DOE OSTI2026

CRADA Number NFE-22-09333 with Holocene Climate Corporation (CRADA Final Report:)

Holocene Climate Corporation has developed and scaled up a novel technology for Direct Air Capture (DAC) that is based on cutting-edge research initiated at Oak Ridge National Laboratory (ORNL). According to the IPCC, carbon dioxide capture from the air and its sequestration are necessary to keep global temperature rise below 1.5°C by 2050. DAC is a viable and practical way to reach this goal. DAC can happen anywhere in the world, takes up a fraction of the land of forests, and along with the sequestration of CO 2 , provides permanent and verifiable removal of carbon from the atmosphere. The proposed project aimed to facilitate knowledge transfer from ORNL to Holocene focusing on (i) the synthesis of the ORNL patented material which builds the cornerstone of the DAC technology, and (ii) required analytical methods needed to conduct crystallization bench-scale experimentation and technology development. Furthermore, ORNL conducted research centered around CO 2 absorption using an air-liquid contacting structure with an aqueous amino acid solution. The achievements under this project comprise successful knowledge transfer from ORNL to the entire Holocene team to jump-start their internal R&D and technological development activities.

54 ENVIRONMENTAL SCIENCES↗