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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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This project improved the understanding of how electrochemical reactions cause degradation when perovskite solar cells are operated in reversed bias. Atomic layer deposition of
This project achieved its overarching goal of accelerating the discovery and validation of solar thermochemical hydrogen (STCH) materials through a tightly integrated approach that combined high-throughput computational screening, advanced machine learning (ML), and experimental testing. Guided by the objectives outlined in the Statement of Project Objectives (SOPO), our work fulfilled all major milestones across four technical tasks and delivered scientific breakthroughs and practical tools that significantly exceeded the original scope of the project. We began by addressing the challenge of predicting material phase stability through machine learning. A novel Python module was developed to generate thousands of meaningful features from composition, structure, and electronic properties, enabling rapid and reproducible ML model development. Using these tools, we trained a model to predict temperature-dependent Gibbs energies (G(T)) for inorganic crystalline materials with near-chemical accuracy—roughly 40 meV/atom—marking the first such descriptor of its kind. We also introduced a new machine-learned tolerance factor, τ, that accurately predicted perovskite formability with over 90% success, outperforming traditional heuristic models, such as the Goldschmidt tolerance factor. These capabilities allowed for rapid and accurate predictions of phase stability across a vast oxide composition space, setting the stage for high-throughput thermodynamic screening. Building on this foundation, we conducted an extensive computational screening of candidate STCH oxide materials. Over 1.1 million perovskite compositions were evaluated using the τ descriptor, leading to the identification of more than 27,000 predicted stable structures. Using density functional theory (DFT), we refined over 68,000 multinary perovskite structures and computed oxygen vacancy formation energies for over 1,300 ternary and double perovskites. These calculations enabled us to isolate compounds with redox behavior consistent with STCH requirements and resulted in a public dataset now hosted on the Materials Project. Recognizing that thermodynamic screening alone is insufficient, we addressed kinetic limitations by developing a suite of tools to estimate transition state (TS) energies for key redox reactions. We implemented a novel bounding approach that provides lower and upper estimates of TS energies with dramatically reduced computational cost, requiring less than 10% of the CPU time of a full nudged elastic band (NEB) calculation while maintaining high accuracy. This enabled rapid evaluation of over 200 reaction pathways across 90 materials. To further accelerate screening, we developed a SISSO-based ML model to predict diffusion barriers with a 96.7% success rate in classifying fast vs. slow materials, supporting a robust, data-driven framework for assessing redox kinetics. Experimental validation was critical to confirming the predictive power of our models. We synthesized and tested a wide array of candidate materials, including Mn-doped hercynite and several Gd- and La-based perovskites. Notably, Sr 0.4 Gd 0.6 Mn 0.6 Al 0.4 O 3 (SGMA) and Gd 0.5 La 0.5 Co 0.5 Fe 0.5 O 3 (GLCF) emerged as leading STCH materials, exhibiting robust redox cycling and high hydrogen yields exceeding 150 µmol H 2 /g per cycle. These materials also retained over 50% of their hydrogen productivity under high-conversion conditions (H 2 O:H 2 = 1333:1), demonstrating strong thermodynamic favorability and promising performance under industrially relevant scenarios. Additional candidates, such as La 2 MnNiO 6 (L2MN), were found to produce even higher yields than ceria under standard STCH conditions. Our collaborators at Sandia National Laboratories confirmed these findings using high-temperature X-ray diffraction and thermogravimetric analysis, observing stable phase evolution and reversible redox activity. In several respects, the project went beyond the goals initially outlined in the SOPO. We published 17 peer-reviewed articles, including a large dataset of over 66,000 theoretical perovskites and a new structure prediction method (SPuDS-DFT) that accurately identifies ground-state structures at a fraction of the cost of traditional DFT. We demonstrated that our machine-learned G(T) model offers accuracy rivaling quasiharmonic calculations while being orders of magnitude faster. In partnership with the Materials Project, we made our datasets openly available, providing a powerful new resource for the broader materials science community. The combined computational and experimental advances of this project represent a significant advance in STCH materials discovery. By creating a robust, generalizable, and open workflow for thermodynamic and kinetic screening, and validating key findings through synthesis and reactor testing, we have provided a practical and scalable pathway for the rapid identification of new redox-active materials. The tools, data, and materials developed under this project are already supporting ongoing research and have laid the groundwork for the next generation of solar fuel technologies.
The overall goal is to probe electron transfer kinetics of the Marcus inverted region at interfaces. This project specifically uses a dye‐semiconductor interface with a reversible electron transfer reagent in solution where the semiconductor conduction band and electron transfer reagent ideally have a potential energy difference firmly within the Marcus inverted region. The goals of this project are: (Goal 1) Identify dye design elements that give dyes with low energy ground‐state oxidation potentials while retaining desirable electron transfer kinetics at the semiconductor interface. (Goal 2) Identify dye designs with excited‐state oxidation potentials set to fixed energies through molecular design while the dye ground‐state oxidation potentials are varied to allow for the evaluation of varied electron transfer reagents/redox shuttles (RS) with different free energies for electron transfer. (Goal 3) Within the context of the functionality identified in goals 1 and 2, goal 3 seeks to design dyes with features maximizing charge carrier lifetimes by minimizing recombination losses at metal oxide interfaces with high voltage systems. (Goal 4) Probe electron transfer kinetics in a high voltage‐dye sensitized solar cell with both the oxidized dye and RS firmly within the Marcus inverted region with regard to the TiO2 CB. (Goal 5) Identify tailored sensitizer/redox shuttle pairs with desirable electron transfer kinetics in defined spectral regions capable of “banding off” incident solar irradiation to give high voltage multijunction systems capable of exceeding the Shockley‐Queisser limit and powering catalytic processes.
Advanced nuclear fuel cycles rely on successful chemical separation of various elements in the used fuel. Numerous solvent extraction (SX) processes have been developed for the recovery and purification of metal ions from this used material. However, the predictability of process operations has been challenged by the lack of a fundamental understanding of the chemical interactions in several of these separation systems. For example, gaps in the thermodynamic description of the mechanism and the complexes formed will make predictions very challenging. Recent studies of certain extraction systems under development and a number of more established SX processes have suggested that aggregate formation in the organic phase results in a transformation of its selectivity and efficiency. Aggregation phenomena have consistently been interfering in SX process development, and have, over the years, become synonymous with an undesirable effect that must be prevented. This multiyear, multicollaborative research effort was carried out to study solvation and self-organization in non-aqueous solutions at conditions promoting aggregation phenomena. Our approach to this challenging topic was to investigate extraction systems comprising more than one extraction reagent where synergy of the metal ion could be observed. These systems were probed for the existence of stable microemulsions in the organic phase, and a number of high-end characterization tools were employed to elucidate the role of the aggregates in metal ion extraction. The ultimate goal was to find connections between synergy of metal ion extraction and reverse micellar formation. Our main accomplishment for this project was the expansion of the understanding of metal ion complexation in the extraction system combining tributyl phosphate (TBP) and dibutyl phosphoric acid (HDBP). We have found that for this system no direct correlation exists for the metal ion extraction and the formation of aggregates, meaning that the metal ion is not solubilized in a reverse micelle core. Rather we have found solid evidence that the metal ions are extracted and coordinated by the organic ligands as suggested by classic SX theories. However, we have challenged the existence of mixed complexes that have been suggested to exist in this particular extraction system. Most importantly we have generated a wealth of information and trained students on important lab techniques and strengthened the collaboration between the DOE national laboratories and US educational institution involved in this work.
The goal of this project was to integrate microorganisms capable of reversible energy transduction in response to changing relative humidity with non-biological materials to create hybrid energy conversion systems. While plants and many other biological organisms have developed structures that are extraordinarily effective in converting changes in relative humidity into mechanical energy, engineered energy transduction systems rarely take advantage of this powerful phenomenon. Rather than developing synthetic materials that can convert changes in relative humidity in to mechanical energy, we developed approaches to assemble bacterial spores into larger materials. These materials can convert energy from evaporation of water in dry atmospheric conditions, which we demonstrated by building energy harvesters from these materials. We have also developed experiments to investigate the interaction of water with the spore material, and to determine how this interaction imposes limits on energy conversion. In addition, we carried out theoretical calculations to investigate the limits imposed by the environmental conditions to the power available in the energy harvesting process. These calculations took into account heat and water vapor transfer in the atmosphere surrounding the spore based materials. Overall, our results suggest that biomolecular materials are promising candidates to convert energy from evaporation.
This is a presentation delivered at the 2024 FECM/NETL Spring Project Review Meeting as part of the Reversible Solid Oxide Fuel Cell track. The presentation highlights recent progress made in the system analysis efforts as part of the NETL SOFC Field Work Proposal in 2023-2024.
This project is part of a program to develop image discrimination models for the prediction of the detectability of objects in a range of backgrounds. We wanted to see if the models could predict parafoveal object detection as well as they predict detection in foveal vision. We also wanted to make our simplified models more general by local computation of luminance and contrast gain control. A signal image (0.78 x 0.17 deg) was made by subtracting a simulated airport runway scene background image (2.7 deg square) from the same scene containing an obstructing aircraft. Signal visibility contrast thresholds were measured in a fully crossed factorial design with three factors: eccentricity (0 deg or 4 deg), background (uniform or runway scene background), and fixed-pattern white noise contrast (0%, 5%, or 10%). Three experienced observers responded to three repetitions of 60 2IFC trials in each condition and thresholds were estimated by maximum likelihood probit analysis. In the fovea the average detection contrast threshold was 4 dB lower for the runway background than for the uniform background, but in the parafovea, the average threshold was 6 dB higher for the runway background than for the uniform background. This interaction was similar across the different noise levels and for all three observers. A likely reason for the runway background giving a lower threshold in the fovea is the low luminance near the signal in that scene. In our model, the local luminance computation is controlled by a spatial spread parameter. When this parameter and a corresponding parameter for the spatial spread of contrast gain were increased for the parafoveal predictions, the model predicts the interaction of background with eccentricity.
23rd Annual Solid Oxide Fuel Cell (SOFC) Project Review Meeting, Pittsburgh, PA, October 25-27, 2022
NMDA receptors, which regulate synaptic strength and are implicated in learning and memory, consist of several subtypes with distinct subunit compositions and functional properties. To enable spatiotemporally defined, rapid and reproducible manipulation of function of specific subtypes, we engineered a set of photoswitchable GluN subunits ('LiGluNs'). Photo-agonism of GluN2A or GluN2B elicits an excitatory drive to hippocampal neurons that can be shaped in time to mimic synaptic activation. Photo-agonism of GluN2A at single dendritic spines evokes spine-specific calcium elevation and expansion, the morphological correlate of LTP. Photo-antagonism of GluN2A alone, or in combination with photo-antagonism of GluN1a, reversibly blocks excitatory synaptic currents, prevents the induction of long-term potentiation and prevents spine expansion. In addition, photo-antagonism in vivo disrupts synaptic pruning of developing retino-tectal projections in larval zebrafish. By providing precise and rapidly reversible optical control of NMDA receptor subtypes, LiGluNs should help unravel the contribution of specific NMDA receptors to synaptic transmission, integration and plasticity.
The standard formula for the rotation measure (RM), which determines the position angle, {psi} = RM{lambda}{sup 2}, due to Faraday rotation, includes contributions only from the portions of the ray path where the natural modes of the plasma are circularly polarized. In small regions of the ray path where the projection of the magnetic field on the ray path reverses sign (called QT regions) the modes are nearly linearly polarized. The neglect of QT regions in estimating RM is not well justified at frequencies below a transition frequency where mode coupling changes from strong to weak. By integrating the polarization transfer equation across a QT region in the latter limit, I estimate the additional contribution {Delta}{psi} needed to correct this omission. In contrast with a result proposed by Broderick and Blandford, {Delta}{psi} is small and probably unobservable. I identify a new source of circular polarization, due to mode coupling in an asymmetric QT region. I also identify a new circular-polarization-dependent correction to the dispersion measure at low frequencies.
The Research Aircraft for eVTOL Enabling TechNologies (RAVEN) Subscale Wind-Tunnel and Flight Test (SWFT) model is a subscale aircraft built for flight dynamics and controls research demonstrated in wind-tunnel and flight-test experiments. The intent of this paper is to provide a summary of past, current, and future efforts being pursued by the RAVEN-SWFT project. Initially, vehicle development guidelines were crafted by a multidisciplinary team to ensure that the RAVEN-SWFT vehicle was well suited for research in multiple areas, including aero-propulsive modeling, flight controls, and autonomy, among others. The vehicle has been used to obtain extensive wind-tunnel data, enabling aero-propulsive model development across the transition flight envelope and validation of computational tools. The vehicle will be used to conduct flight testing in order to evaluate modeling strategies and flight control logic. The RAVEN-SWFT model also serves as a risk reduction activity for a conceptual, full-scale vehicle in the 1000-lb class. The next steps in the project are to successfully demonstrate free flight in hover, transition, forward flight, and the reverse thereof, utilizing custom control laws integrated onto the RAVEN-SWFT avionics hardware. The project intends to publicize all of the geometry, data, and methods in future reports.
The overall objective of the project was to conduct a comprehensive Research & Development (R&D) program to demonstrate the suitability and future advancement and integration of reversible methane protonic ceramic electrochemical reactors (PCERs) as an efficient Energy Storage System (ESS) with fossil fuel power plants. Fundamental process and system models are developed to conduct a preliminary conceptual study and investigate the power plant system integration requirements, performance requirements, and technical and non-technical gaps for eventual implementation at system level. Technology maturation requirements is also investigated through identifying the critical technical elements and networking with industrial technology developers and end-users.
Here, we study the honeycomb lattice with a single magnetic impurity modeled by adding imaginary next-nearest-neighbor hopping 𝑖ℎ on a single hexagon. This Haldane defect gives a topological mass term to the gapless Dirac cones and generates chirality. For a small density of defects, Neehus et al. [Phys. Rev. Lett. 135, 126604 (2025)] found that the system's chirality reverses at a critical ℎ 𝑐 ≈ 0.95 associated with an unexpected tricritical point of Dirac fermions at zero defect density. We investigate this zero-density limit by analyzing a single defect and computing two experimentally relevant measures of chirality: (1) orbital magnetization via local Chern marker, a bulk probe of all occupied states; and (2) electronic currents of low-energy states. Both probes show a chirality reversal at a critical ℎ 𝑐 ≈ 0.9–1.0. Motivated by this consistency, we propose a defect-scale toy model whose low-energy states reverse their chirality at ℎ$^{'}_{c}$ ≈ 0.87. Remarkably, the same pair of zero-energy bound states also generates the critical point ℎ 𝑐 in the full impurity projected T-matrix. Our results show how the chirality reversal produced by an impurity can be observed either in local probes or in the global topology, and suggest a possible role of the microscopic defect structure at the critical point.
High voltage diodes are desired for many high power switching applications. GaN pin diodes have the potential to replace conventional silicon diodes for applications requiring very low size and weight, and high power. GaN diodes have several advantages including the ability to operate at high temperatures and a higher tolerance to radiation damage. The focus of this exploratory express LDRD is to develop a detailed understanding of GaN pin diodes with the goal of demonstrating devices with a reverse breakdown voltage of greater than 5 kV. Although the breakdown voltage is nominally determined by the thickness and doping of the drift region, it is known that the edge termination of the device is of critical importance in achieving the optimum reverse bias characteristics. Therefore, as a part of this project, edge termination effects were carefully investigated both experimentally and theoretically in order to understand GaN pin device operation. Specifically, we investigated the impact of the thickness of the implanted region in the p-type GaN layer and its effect on reverse bias characteristics. Through proper design and fabrication of GaN pin diodes it is possible to demonstrate devices with a 5 kV or greater reverse bias breakdown voltage.
The Reverse Water Gas Shift process is a candidate technology for water and oxygen production on Mars under the In-Situ Propellant Production project. This report focuses on the operation and analysis of the Reverse Water Gas Shift (RWGS) process, which has been constructed at Kennedy Space Center. A summary of results from the initial operation of the RWGS, process along with an analysis of these results is included in this report. In addition an evaluation of a material balance model developed from the work performed previously under the summer program is included along with recommendations for further experimental work.
The objective of this project was the development of a two-way liquid hydrogen carrier having a greater energy efficiency and lower delivery costs than either existing hydrogen carriers or conventional compressed H 2 gas transport technology. It was hypothesized that a hydrogen carrier consisting of solutions of furans and pyrroles containing Mg(BH 4 ) 2 and pincer complex catalyst, would have more than twice the volumetric available hydrogen density of the conventional two-way liquid hydrogen carrier, methylcyclohexane. Most notably the envisioned liquid hydrogen carrier would: 1) maintain high product selectivity through multiple cycles of dehydrogenation and hydrogenation; and 2) undergo rapid dehydrogenation and re-hydrogenation. The project was specifically aimed at the demonstration of at least one LOHC solution of Mg(BH 4 ) 2 and pincer catalyst that releases ≥ 50 g H 2 /L at ≤ 200 °C upon dehydrogenation and undergoes ≥ 25% rehydrogenation under 100 atm of H 2 at ≤ 200 °C.
The aim of this project is to realize a low-cost, safe, reversible, high-areal capacity lithium metal electrode though the use of scalable, low-cost Lithium Electrode Sub-Assembly (LESA). At its core, the LESA applies novel polymer scaffolds to nanostructure inorganic ionic materials into high-conductivity composites that stabilize lithium anodes during high-rate, high-capacity cycling in lithium metal batteries. Fundamental investigations from this project identified a newly defined region of stability for composites with respect to the shear modulus and lithium molar volume ratio which have been broadly applied in the scientific literature for a multitude of different systems. The advancements achieved in this field have furthered the fundamental understanding of lithium metal electrode chemistry and degradation mechanisms and resulted in a lithium metal anode with improved cycle life.
Joining of materials and components is inevitable as it allows versatility in assembly and repair along with reduction in time and cost of manufacturing. However, joints are mostly considered the ‘weak-links’ of the structure due to the complex phenomena and interactions of several elements of either similar or dissimilar materials. These complexities combined with the need for lightweight structures and increased safety require better understanding and development of robust dissimilar material joints. The proposed technique uses ‘active adhesives’ and inherits all the advantages of bonded joints, such as lightweight, elimination of holes and associated stress-concentrations, and overcomes its shortcomings of disassembly and repair. Thermoplastic adhesives modified by the incorporation of electrically conductive graphene nanoplatelets at a concentration above the percolation point provide a unique synergy of mechanical, thermal and electrical properties. While the choice of the thermoplastic is governed by the desired application, the addition of the graphene nanoplatelets allows energy to be deposited primarily in the adhesive. The percolated network of graphene particles in the adhesive can quickly couple to microwave (MW) radiation via non-contact methods and increase the adhesive temperature to above the required processing temperatures. The adhesive melts and flows over the adherends and upon cooling forms a structural adhesive bond. Furthermore, the process can be used to disassemble the adhesive joint if repair or reworking is required. The dissimilar material joints in this study include fiber reinforced polymer composites (FRP) made of glass and carbon fibers being joined with metals such as advanced high strength steel (AHSS) and aluminum (Al). The global objectives of the proposed work were achieved through: a) processing, material development and optimization of the active adhesive, b) lab-scale evaluation and detailed material characterization and, c) design, testing and applications. An integrated experimental and numerical approach that used novel non-destructive evaluation techniques to validate the simulations were used. Such experimentally validated simulations could be used to predict designs beyond the experimental matrix. Overall, this project showed the feasibility and robustness of ‘active’, ‘reversible’ thermoplastic adhesives and their use in large-scale multi-material joints.