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DOE OSTI2026

Gold Catalyzed Polymerization Reactions of Unsaturated Substrates: Towards New Functional, Recyclable, and Upcycled Aromatic Polymers (Final Report)

The overarching goal of this project lied in the translation of gold (Au) catalyzed small molecule synthetic transformations to the field of polymer science, the generation of new macromolecular structures, and the application of the materials and methodologies produced toward sustainable polymer development and chemical upcycling. Specifically, this project aimed to polymerize monomers based on unsaturated precursors and access novel polymeric materials through the extension of Au catalyzed intermolecular processes. The specific objectives of this project comprised: (1) the extension of Au-catalyzed intermolecular reactions to bifunctional monomers and the polycondensation of diverse nucleophiles; (2) to gain fundamental mechanistic insight into Au-catalyzed polymerizations; (3) the application of these reactions to the synthesis of new classes of aromatic polymers that can be readily and/or selectively deconstructed; and (4) to apply these chemistries to post-polymerization modification (PPM) of commercially relevant polyaromatic substrates, including post-industrial plastics and post-consumer waste.

36 MATERIALS SCIENCE↗

DOE OSTI2024

N-Doped Graphene (N-G)/MOF(ZIF-8)-Based/Derived Materials for Electrochemical Energy Applications: Synthesis, Characteristics, and Functionality

In recent years, graphene-type materials originating from metal–organic frameworks (MOFs) or integrated with MOFs have exhibited notable performances across various applications. However, a comprehensive understanding of these complex materials and their functionalities remains obscure. While some studies have reviewed graphene/MOF composites from different perspectives, due to their structural–functional intricacies, it is crucial to conduct more in-depth reviews focusing on specific sets of graphene/MOF composites designed for particular applications. In this review, we thoroughly investigate the syntheses, characteristics, and performances of N-G/MOF(ZIF-8)-based/derived materials employed in electrochemical energy conversion and storage systems. Special attention is given to realizing their fundamental functionalities. The discussions are divided into three segments based on the application of N-G/ZIF-8-based/derived materials as electrode materials for batteries, electrodes for electrochemical capacitors, and electrocatalysts. As electrodes for batteries, N-G/MOF(ZIF-8) materials can mitigate issues like an electrode volume expansion for Li-ion batteries and the ‘shuttle effect’ for Li-S batteries. As electrodes for electrochemical capacitors, these materials can considerably improve the ion transfer rate and electronic conductivity, thereby enhancing the specific capacitance while maintaining the structural stability. Also, it was observed that these materials could occasionally outperform standard platinum-based catalysts for the electrochemical oxygen reduction reaction (ORR). The reported electrochemical performances and structural parameters of these materials were carefully tabulated in uniform units and scales. Through a critical analysis of the present synthesis trends, characteristics, and functionalities of these materials, specific aspects were identified that required further exploration to fully utilize their inherent capabilities.

Electrochemistry↗

DOE OSTI2026

Dopant adsorption as a function of bulk concentration at a near 42º (100) twist grain boundary in SrTiO3

The enrichment of grain boundaries with dopant atoms is of critical importance for the macroscopic physical properties of materials. In thermodynamic equilibrium the Gibbs adsorption isotherm relates grain boundary excess of dopant atoms, their chemical potential in the adjacent bulk, and the respective interface energy. This study has used bicrystals with a near 42º (100) twist grain boundary in SrTiO3 to demonstrate that different kinetic pathways of Fe dopant atom additions converge towards comparable grain boundary configurations. Despite differences in bulk chemical potentials remarkably similar grain boundary excess quantities were observed. The experimental results indicate the general experimental feasibility to establish quantitative relationships between variations of grain boundary energy, interfacial excess, and overall dopant concentration. Improved experimental counting statistics are needed to distinguish solute interface excess as a function of bulk chemical potential.

Hahn, William [University of California, Davis]↗

NASA NTRSDate not supplied

Predicting Team Functioning in Long Term Space Missions Using Acoustic and Linguistic Measures

Maintaining optimal team functioning is critical for long-duration space exploration missions, yet traditional monitoring methods, such as self-reports and wearable sensors, often impose operational burdens or suffer from bias. This paper investigates a non-intrusive speech-based artificial intelligence (AI) framework to predict degradations in team functioning using data from the Human Exploration Research Analog (HERA) of the U.S. National Aeronautics and Space Administration (NASA). Using acoustic features, linguistic descriptors, and semantic embeddings, we evaluate static non-linear and temporal machine learning models to predict both objective (task accuracy) and subjective (self-reported efficacy and cohesion) team functioning outcomes. Results indicate that temporal models outperform static approaches, with prediction of objective task accuracy in Team Interaction Battery (TIB) improving from near chance to 71%. Self-reported outcomes, including team efficacy and cohesion, are predicted more reliably than task performance, achieving balanced accuracies of up to 85.56% and 78.12%, respectively, and are found to be most strongly associated with acoustic features. In a second interdependent task, the MMSEV–EVA, accuracies of up to 78% are achieved using temporal models with acoustic features. Furthermore, incorporating just 1–2 days of team-specific historical data systematically improved performance, and acoustic markers from informal pre-task interactions provided modest predictive gains. Finally, while automated preprocessing yielded viable accuracy, humancorrected data provided moderate performance gains, though transcription error rates did not significantly correlate with model performance. These findings highlight the potential of speech as a passive, high-fidelity monitoring tool for autonomous habitats.

Temporal modeling↗

NASA NTRS1992

Effect of Microgravity on Several Visual Functions During STS Shuttle Missions

Many astronauts and cosmonauts have commented on apparent changes in their vision while on-orbit. Comments have included statements of supposed improved distance acuity to decreased near vision capability. The purpose of this study was to assess not only changes in visual acuity, but expand the assessment to several other visual functions for a comprehensive battery of tests. Vision was assessed using an innovative device, the Visual Function Tester - Model 1 (VFT-1), which presents the tests at optical infinity and includes critical flicker fusion, stereopsis to 10 seconds-of-arc, visual acuity in small steps to 20/7.7, cyclophoria, lateral and vertical phoria, and retinal rivalry. Vision was assessed 2 times prelaunch at L-14 days and L-7 days, 3-4 times while on-orbit, at landing, and 2 times postlanding at L+3 days and L+7 days. There were 26 STS astronauts that participated, with data on 20 astronauts used for analysis. There was a typical wide variability between subjects in baseline visual performance for each parameter at the prelaunch sessions. There was a slight but statistically significant decrease in visual acuity while on-orbit that was not clinically significant. For stereopsis (i.e. depth perception), there was a small improvement on-orbit that was not statistically significant. There were no changes during space flight for any of the other visual parameters tested. A few individuals showed apparent changes in acuity and stereopsis. The possibility exists that microgravity affects the visual system of some individuals differently, as with space adaptation syndrome. Repeat data on 2 astronauts showed good repeatability between the 2 flights. These results pertain to only short term space flight on the STS shuttle, and longer flights are necessary to determine if there is any relationship between mission duration and these visual functions.

Melvin R O'Neal↗

DOE OSTI2026

Effect of Thermodynamic and Environmental Factors on Crystallization of DNA‐Origami Superlattices

The directed self‐assembly of nanoscale materials into ordered superlattices presents a powerful strategy for creating next‐generation materials with programmable mechanical, optical, and photonic properties. Deoxyribonucleic acid (DNA) origami has emerged as a versatile scaffold for encoding nanoscale geometry and guiding the crystallization of complex 3D architectures. However, a systematic understanding of the parameters that govern the efficiency and quality of superlattice formation remains limited. In this study, we utilize octahedral DNA nanoscale frames as a model system to investigate the relative influence of key factors, including buffer composition, ionic strength, frame concentration, and thermal annealing protocols, on the size, order, and reproducibility of the resulting superlattices. Our findings provide a quantitative framework to rationally optimize DNA‐based assembly pathways. Structural characterization via small‐angle x‐ray scattering (SAXS), scanning electron microscopy (SEM), and optical microscopy validates the quality and fidelity of the assembled lattices. Moreover, by templating these DNA frameworks into inorganic replicas, we establish general design principles that extend beyond biomolecular systems, providing a foundation for the synthesis of programmable materials in broader nanofabrication contexts.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2026

Linking Community‐Climate Disequilibrium to Ecosystem Function

Turnover in species composition often lags behind the pace of climate change, resulting in mismatches between climate and communities. However, the impact of these community‐climate disequilibria on ecosystem functions is rarely considered, and current methods for measuring disequilibria assume that species ranges were, until recently, in equilibrium with climate. Here, in this work, we develop a simple theoretical model to address both of these problems by linking community‐climate disequilibrium with ecosystem functioning. We show how disequilibrium can impair functioning in the near‐term even when climate change is expected to enhance functioning in the long‐term. Responses are most likely to change over time in communities where turnover is slow, the impact of disequilibrium counteracts the direct effects of climate on ecosystem function, and pre‐existing disequilibrium is large. These findings emphasise the importance of precise and unbiased estimates of community‐climate disequilibria for improving ecological forecasts. By fitting our model to time series of both climate and ecosystem function from a metacommunity simulation, we show the potential for community‐climate disequilibrium to be inferred without direct knowledge about species' distributions or climatic tolerances. We end by outlining a research agenda to apply dynamic disequilibrium concepts and test novel hypotheses across diverse ecosystems.

climate change↗

NASA NTRS2025

ISS Radiator Face Sheet Anomaly Investigation and Return to Function

Maintaining sufficient heat rejection on the International Space Station (ISS) is critical to the function of the Low-Earth Orbit station. The External Active Thermal Control System (EATCS) rejects the excess heat generated by the US On-Orbit Segment (USOS) modules. The system uses single-phase liquid ammonia to collect the heat and reject it to six radiators (three on the Starboard side, three on the Port side). Each radiator is made up of eight panels. In September 2008, imagery of the Starboard radiators was conducted and showed one of the panels’ face sheets had peeled up from the internal honeycomb core structure. Out of an abundance of caution, the radiator was isolated from the rest of the EATCS and the ammonia was vented to space. Since the radiator was vented, periodic imagery of all radiator panels was taken to monitor any changes in the face sheet and inspect for other radiator anomalies. In January 2025, after years of trending and inspections, the radiator was reintegrated into the system to increase heat rejection capabilities. This paper will document the multi-year investigation that took place to determine root cause and mitigations implemented to reduce risk to the system. A summary of the data since the investigation will show rationale for reintegrating the radiator even with the damaged panel. The goal of the paper is to document the investigation for historical purposes and provide future programs with findings discovered during the investigation.

Aaron Rodriguez↗

NASA NTRS2026

ISS Radiator Face Sheet Anomaly Investigation and Return to Function

Aaron Rodriguez↗

NASA NTRS2026

Electromagnetic Melt Processing: A Pathway to New Additive Manufacturing Technologies for Functional High-Performance Thermoplastics

In this study, we apply the electromagnetic (EM) melt processing of thermoplastics on an innovative EM field-driven powder bed fusion additive manufacturing (AM) concept for high-performance functional parts: Selective Microwave Melting/Sintering (SMM/SMS). This technique leverages the EM susceptibility of carbon nanotube-coated polymer micro-pellets to achieve rapid, localized heating and powder fusion. Thus, selective microwave melting (SMM) was used to fabricate multilayer specimens made of recycled polyphenylene sulfide (rPPS) and carbon nanotubes (CNTs). The resulting SMM specimens exhibited very good interlayer integrity, localized fusion at pellet boundaries, and tolerable residual porosity, indicating effective fusion and acceptable consolidation. CNT-rich interphases were retained after irradiation, generating anisotropic electrically active network pathways and enabling conductivity enhancement at low filler content. At only 1.0 wt% CNT, the specimens exhibited electrical conductivity approximately three orders of magnitude higher than neat rPPS. Dynamic mechanical analysis showed improved viscoelastic response relative to neat rPPS, while tensile testing confirmed that the SMM-processed specimens retained practical mechanical integrity despite localized voids. These results demonstrate that SMM can effectively consolidate EM susceptible thermoplastic powder beds while preserving their segregated conductive networks. This may become a scalable route for producing multifunctional thermoplastic parts with low filler loadings, tunable anisotropy, and structured materials and parts. Overall, the findings suggest that EM field-based AM can help overcome key limitations of conventional thermoplastic processing by enabling scalable, energy-efficient fabrication of nanostructured composites and expanding AM to a broader range of resins, including high-performance thermoplastics with customized functional properties.

Powder bed fusion↗

DOE OSTI2024

Thermal stability of 3D interface Cu/Nb nanolaminates

Nanocrystalline alloys are promising structural materials yet lack thermal stability in many cases. Recent work shows that interface structure has an outsize effect on the thermal behavior of nanostructured alloys. Here, this work focuses on the role of controlled heterophase interface structure in the thermal evolution of model Cu/Nb nanolaminates. We introduce 3D interfaces containing nanoscale heterogeneities in all spatial dimensions between Cu and Nb, forming 3D Cu/Nb. TEM, nanoindentation, and DSC are used in tandem to establish thermal stability and to identify shifts in microstructure as a function of static annealing temperature. 3D interfaces are shown to survive annealing to 300 °C for 1 hr., while 3D Cu/Nb microstructure evolves to form low-density and voided regions correlating to the onset of layer pinch-off between 500 and 600 °C annealing temperatures. A diffusivity- and vacancy energetics-based mechanism is developed to explain void formation driven by 3D interface degradation at elevated temperature.

3D interfaces↗

NASA NTRS1992

Comparison between the PISO algorithm and preconditioning methods for compressible flow

Two widely used family of algorithms, pressure-based and density-based methods, have been developed for computational fluid dynamics (CFD) problems over the years. Pressure-based methods (such as SIMPLE and PISO) use a Poisson-like equation for updating pressure instead of the continuity equation, while density-based methods use the continuity equation to update density (an equation of state is used to provide density in pressure based schemes and pressure in density based schemes). Pressure-based methods were developed originally for incompressible flows at low Reynolds numbers and were then extended to high Reynolds numbers and compressible applications. On the other hand, density based methods were originally developed for transonic flows and have been extended down to low Mach numbers through the use of preconditioning techniques. We compare these two very different approaches to solving the Navier-Stokes equations in order to gain an understanding of their similarities and differences. Specifically, we consider the PISO scheme as a representative pressure-based method and contrast it with a recently developed preconditioning scheme. We also compare the relative performance of the PISO algorithm with a Euler implicit algorithm that is employed to solve the preconditioned equations by means of a vector stability analysis.

Charles L Merkle↗

DOE OSTI2026

The high-valent vanadium chemistry of isoindoline chelates

Isoindoline-based chelates, in particular bis(arylimino)isoindolines, have shown extensive metal binding chemistry. Although this chemistry has been explored for the middle and late transition metal ions, little work has been carried out on early transition metal complexes. In this article, we present the first examples of vanadium coordinated using four bis(arylimino)isoindolines, in which the aryl groups are pyrazole, indazole, benzimidazole, and pyridine (ligands 1–4 , respectively). We isolated five complexes using vanadyl sulfate or vanadyl acetylacetonate as the vanadium source. In all cases, the ligands bound in a meridional mode, and for four of the complexes, the vanadium ion was observed in the V(v) oxidation state. Three of the ligands ( 1–3 ) formed VO 2 complexes with vanadyl sulfate and vanadyl acetylacetonate, but the bis(pyridylimino)isoindoline (ligand 4 ) formed a V(v) oxosulfonato complex with the former starting material and a vanadyl V(iv) acetylacetonate with the latter starting material. All metal compounds were structurally elucidated by X-ray crystallographic methods, and we probed their electronic structures using DFT methods.

Bore, Joan C. [Univ. of Akron, OH (United States)]↗

DOE OSTI2026

Activating magnetite ores for aqueous ironmaking at high current densities

Low-temperature electrochemical cells reducing iron oxides to metal in alkaline electrolytes can support fully electrified steelmaking processes. Previous studies on these cells have primarily focused on high-surface-area hematite, Fe 2 O 3 , reactants whereas attempts to reduce suspensions of magnetite, Fe 3 O 4 —one of the two feedstocks for existing ironmaking reactors—have generally been limited to low rates of reaction (<30 mA cm −2 ). Here, in this study, we control the crystalline domain size of Fe 2 O 3 and Fe 3 O 4 particles in 10 M NaOH electrolytes to study how the nanoscale morphology of oxides controls the rate of electrochemical ironmaking. Rotating-ring disk electrode measurements of Fe 2+ , in situ Raman spectroscopy of the electrode surface, and ex situ electron microscopy were consistent with a hypothesized passivation process at Fe 3 O 4 surfaces that may prevent the continuous formation of soluble intermediates. Sufficiently small (<100 nm diameter) oxide particles yielded Fe partial current densities >160 mA cm −2 , a fivefold increase relative to previously reported rates for Fe 3 O 4 suspensions and comparable to active Fe 2 O 3 . Electron microscopy revealed that electrodeposited films were composed of micron-scale crystalline Fe domains with a porous film of Fe 3 O 4 nanoparticles and supports a model where Fe is grown primarily from soluble Fe 2+ intermediates. Based on these insights, inactive blast-furnace-grade iron-oxides were transformed into high surface area nanoparticles (1.6 to 229.2 m 2 g −1 ) via reprecipitation, leading to a ninefold enhancement in faradaic efficiency and an Fe partial current density of 120 mA cm −2 . When integrated with chlor-iron cells producing reagents for reprecipitation, this approach could lead to a cost-competitive process for electrochemical ironmaking from industrially relevant feedstocks.

TEM↗

DOE OSTI2025

Lepto-axiogenesis with light right-handed neutrinos

We study lepto-axiogenesis in theories where the right-handed neutrino is light enough that its dynamics affect the determination of the baryon asymmetry. When compared with theories of high-scale lepto-axiogenesis where the Majorana neutrino mass may be treated as an effective dimension-five operator, we find that the predicted saxion mass is lower. Two distinct scenarios emerge. In the first, processes that generate the baryon asymmetry are in equilibrium down to the mass of the right-handed neutrino. In the second, the relevant processes never reach equilibrium; the baryon number freezes in. We comment on implications for supersymmetric spectra and discuss constraints on late decays of supersymmetric relics and from dark radiation. In contrast to high-scale lepto-axiogenesis, which predicts superpartners with masses of 10–100 TeV or more, we find this scenario is consistent with a wider range of superpartner masses, all the way down to current direct search bounds.

Axions and ALPs↗

DOE OSTI2023

Atomistic‐Level Effects of Noncovalent Interactions and Crystalline Packing for Organic Material Structural Integrity upon Exposure to Gamma Radiation

Developing an atomistic understanding of ionizing radiation induced changes to organic materials is necessary for intentional design of greener and more sustainable materials for radiation shielding and detection. Cocrystals are promising for these purposes, but a detailed understanding of how the specific intermolecular interactions within the lattice upon exposure to radiation affect the structural stability of the organic crystalline material is unknown. This study evaluates atomistic-level effects of γ radiation on both single- and multicomponent organic crystalline materials and how specific noncovalent interactions and packing within the crystalline lattice enhance structural stability. Dose studies were performed on all crystalline systems and evaluated via experimental and computational methods. Changes in crystallinity were evaluated by p-XRD and free radical formation was analyzed via EPR spectroscopy. Type of intermolecular interactions and packing within the crystal lattice was delineated and related to the specific free radical species formed and the structural integrity of each material. Periodic DFT and HOMO-LUMO surface mapping calculations provided atomistic-level identifications of the most probable sites for the radicals formed upon exposure to γ radiation and relate intermolecular interactions and molecular packing within the crystalline lattice to experimental results.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Precise Modeling of a Complex Solenoidal Magnetic Field Using a Combination of Analytic Functions and a PINN

We demonstrate an iterative approach to modeling a sparsely measured magnetic field in a large-bore solenoid. This approach uses a hybrid of traditional and machine learning techniques. The traditional technique is a linear least-squares fit using a series solution to Laplace's equation, while the machine learning technique involves the training of a physics-informed neural network (PINN) on the least-squares fit residuals. We use a newly defined activation function "DELTAsnake," a modification to the snake activation function proposed by Ziyin et al. that allows for stronger curvature and non-monotonicity. The combined model approximately obeys Maxwell's equations to a level sufficient for producing high quality physics simulations and analysis. Our approach is applied to a highly realistic calculation of the expected magnetic field in the Mu2e experiment's Detector Solenoid which includes a simple model for the expected statistical measurement uncertainties. Using ten toy measurement simulations, we demonstrate the capabilities of our model in comparison to the least-squares method alone; the least-squares method alone results in a reduced chi-squared statistic of ${2.15 \pm 0.01}$, while our approach improves the reduced chi-square to ${1.034 \pm 0.005}$. Furthermore, for an average toy simulation, we show that the range of the RMS of the three field component residuals reduces from ${0.07-0.37}$ Gauss to ${0.05-0.07}$ Gauss. We find that this novel method is robust against a realistic systematic uncertainty deriving from Hall probe calibration bias and can be used to significantly reduce the number of measurements required to achieve an accurate model.

Kampa, Cole [Caltech] (ORCID:0000000192972920)↗

NASA NTRSDate not supplied

Design and Analysis of Battery Thermal Management Systems

Thermal management of battery cell packs is a critically needed technology. The purpose of this work is to design new and improved Battery Thermal Management Systems (BTMS) for use in electric airplanes. The BTMS should be 3D printable and hold twelve to sixteen 18650 batteries. To minimize aircraft’s weight, an actively air-cooled battery pack was chosen to avoid the excess weight of water-cooled and phase change material (PCM) cooled packs. As a result, significant changes were made to remove all metal in the pack and replace it with lower density polymer matrix composites (PMCs) which can be additively manufactured. Two air cooled battery pack configurations (traditional propeller fans & bladeless fans) were designed, modeled, and compared. These packs were first modeled in SolidWorks 2021 3D CAD, then imported into COMSOL MultiPhysics to be studied using the “Heat Transfer in Solids and Fluids” module. The design with the bladeless fans eliminated the need to use high conductivity heavy metal to remove unwanted thermal energy. These bladeless fans were designed entirely out of PMCs. This thermal pack design weighs 0.04 kg less than that of the traditional propeller fans design and has increased the battery pack energy density by 8.25 Wh/kg.

Thermal Management System for Battery Packs↗