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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Bridging Additive Manufacturing and Electronics Printing in the Age of AI

Printing techniques have been instrumental in developing flexible and stretchable electronics, including organic light-emitting diode displays, organic thin film transistor arrays, electronic skins, organic electrochemical transistors for biosensors and neuromorphic computing, as well as flexible solar cells with low-cost processes such as inkjet printing, ultrasonic nozzle, roll-to-roll coating. The rise of additive manufacturing provides even more opportunities to print electronics in automated and customizable ways. In this work, we will review the current technologies of printing electronics (including printed batteries, supercapacitors, fuel cells, and sensors), especially with 3D printing. In this age of ongoing AI revolution, the application of AI algorithms is discussed in terms of combining them with 3D printing and electronics printing for a future with automated optimization, sustainable design, and customizable and scalable manufacturing.

Chemistry↗
DOE OSTI2024

A novel digital lifecycle for Material‐Process‐Microstructure‐Performance relationships of thermoplastic olefins foams manufactured via supercritical fluid assisted foam injection molding

Abstract This research significantly enhances the applicability of thermoplastic olefins (TPOs) in the automotive industry using supercritical N 2 as a physical foaming agent, effectively addressing the limitations of traditional chemical agents. It merges experimental results with simulations to establish detailed material‐process‐microstructure‐performance (MP2) relationships, targeting 5–20% weight reductions. This innovative approach labeled digital lifecycle (DLC) helps accurately predict tensile, flexural, and impact properties based on the foam microstructure, along with experimentally demonstrating improved paintability. The study combines process simulations with finite element models to develop a comprehensive digital model for accurately predicting mechanical properties. Our findings demonstrate a strong correlation between simulated and experimental data, with about a 5% error across various weight reduction targets, marking significant improvements over existing analytical models. This research highlights the efficacy of physical foaming agents in TPO enhancement and emphasizes the importance of integrating experimental and simulation methods to capture the underlying foaming mechanism to establish material‐process‐microstructure‐performance (MP2) relationships. Highlights Establishes a material‐process‐microstructure‐performance (MP2) for TPO foams Sustainably produces TPO foams using supercritical (ScF) N 2 with 20% lightweighting Shows enhanced paintability for TPO foam improved surface aesthetics Digital lifecycle (DLC) that predicts both foam microstructure and properties DLC maps process effects & microstructure onto FEA mesh for precise prediction

Engineering↗
DOE OSTI2024

REDOTHERM (Redox Countercurrent Thermodynamic Limits Model) [SWR-24-88]

REDOTHERM is an open-source, MATLAB-based thermodynamic modeling framework developed to evaluate the performance of redox-active materials for water (H2O) and carbon dioxide (CO2) splitting. It includes models of all major unit operations and supports comparative analysis of different redox-active material candidates. The model is tailored for systems of moving oxide under a parallel/cocurrent flow (PF) and countercurrent flow (CF) configurations. Unvalidated mixed flow reactor (MFR, also known as CSTR) model is also included as an optional addition.

Lidor, Alon [National Renewable Energy Laboratory ↗
DOE OSTI2026

Scintillator Library

This website provides measured scintillation properties of many inorganic and organic materials and citations to published papers in which the original measurements were reported. It is intended for two main uses: a web-accessible reference to useful scintillation detector materials and properties; an aid in developing fundamental theories or empirical relations between basic material properties and scintillation performance. To this end, both strong and weak scintillators have been included as well as those where sensitive measurements have not detected any scintillation emissions.

Shook, L. [University of California, Berkeley, CA ↗
DOE OSTI2025

Order–Disorder Phase Stabilization by Pressure‐Induced Charge Transfer Enhances the Ferroelectric Photovoltaic Effect in Multiferroic BaFe 4 O 7

Abstract Multiferroic ferroelectric photovoltaic (FPV) materials, combining magnetic and ferroelectric properties, are of paramount importance for optoelectronic and photovoltaic applications. However, optimizing both the remanent polarization and the optical bandgap—key factors for enhanced FPV performance—presents a significant challenge due to their trade‐off. This work shows that pressure‐induced charge transfer between different metal sites can break this trade‐off. Above ≈20 GPa, charge transfer between different trivalent iron (Fe) sites in the multiferroic material BaFe 4 O 7 leads to Fe valence disproportionation, FeO 4 tetrahedra disorder, and Jahn–Teller distortion of FeO 6 octahedra. These changes reduce the bandgap, lower resistivity, and enhance ferroelectric polarization, resulting in a 2.5‐fold increase in photocurrent. Upon decompression, BaFe 4 O 7 retains an order–disorder structure, optimal ferroelectric and optical properties at ambient conditions. This work provides a novel pathway to simultaneously optimizing ferroelectricity and bandgap via pressure‐induced charge transfer, overcoming the traditional trade‐off in FPV materials, and offers a promising approach for developing high polarization performance, narrow‐bandgap FPV materials.

Chemistry↗
DOE OSTI2024

Landmark Publications in Analytical Atomic Spectrometry: Fundamentals and Instrumentation Development

The almost-two-centuries history of spectrochemical analysis has generated a body of literature so vast that it has become nearly intractable for experts, much less for those wishing to enter the field. Authoritative, focused reviews help to address this problem but become so granular that the overall directions of the field are lost. This broader perspective can be provided partially by general overviews but then the thinking, experimental details, theoretical underpinnings, and instrumental innovations of the original work must be sacrificed. In the present compilation, this dilemma is overcome by assembling the most impactful publications in the area of analytical atomic spectrometry. Each entry was proposed by at least one current expert in the field and supported by a narrative that justifies its inclusion. The entries were then assembled into a coherent sequence and returned to contributors for a round-robin review. A total of 48 scientists participated in this endeavor, contributing a combined list of 1055 individual articles spanning 17 sub-disciplines of spectrochemical analysis into what the current community views as “key” publications. Of these cited articles, 60 received nominations from four or more scientists, establishing them as the most indispensable reading materials. The outcome of this collaborative effort is intended to serve as a valuable resource not only for current practitioners in atomic spectroscopy but also for present and future students who represent coming generations of analytical atomic spectroscopists.

Instruments & Instrumentation↗
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 OSTI2024

Autonomous phototaxis of hydrogel swimmers

The design of synthetic soft matter capable of emulating the complex behaviors of living organisms, such as sensing and adapting to their environment, remains an important challenge in developing biomimetic materials. Functionalized hydrogels are ideal candidates for such materials since they are highly responsive to their environment and can be operated in water. In this work, we investigate a hybrid bonding hydrogel composed of peptide amphiphile supramolecular nanofibers covalently attached to a photoresponsive network, in which high-aspect-ratio ferromagnetic nanowires are aligned along the length of the sample, designed to swim under oscillating magnetic fields. This hybrid hydrogel swimmer can autonomously swim toward a light source by utilizing photoinduced interactions between supramolecular and covalent networks reminiscent of phototactic swimming in living systems. Using a combination of experimental techniques and a continuum model incorporating photochemistry, magnetoelasticity, and hydrodynamics, we explain the swimming mechanism and predict phototactic behavior. Our work highlights the potential role of hybrid bonding polymers, which leverage the interplay between supramolecular assemblies and covalent networks. We demonstrate how these polymers can be tailored to react dynamically to their environment, paving the way for developing intelligent and autonomous robotic systems.

Science & Technology - Other Topics↗
DOE OSTI2024

Molecules to Masterpieces: Bridging Materials Science and the Arts

Art and materials innovation have always been intertwined, dating back to the earliest human creations. In modern times, however, the increasing specialization of materials science often restricts artists' access to cutting-edge materials. Here, the materials science aspects of an art-science collaboration between artist Kimsooja and the Wiesner Lab at Cornell University, are detailed. The project involves the development of a custom-made iridescent block copolymer coating by means of self-assembly, originally applied to transparent window panels of a façade for the ≈14 m tall art installation: A Needle Woman: Galaxy Is a Memory, Earth is a Souvenir by artist Kimsooja. After several exhibitions in the US and Europe, the installation is now part of the permanent museum collection at Yorkshire Sculpture Park in Wakefield, UK. Full characterization of the solution blade-cast coatings show shear aligned, standing up lamellar morphologies that behave as volume-phase gratings with periodicities between 300 and 400 nm. Coatings are also applied to foldable (origami) paper and converted into iridescent porous ceramic materials. Furthermore, it is hoped this work inspires and informs communities across materials science, the arts, and architecture.

Architectural nanomaterials↗
DOE OSTI2026

Operando microscopy for neuromorphic hardware

Microscopy techniques can uncover the physical properties and dynamic behaviours of materials, driving the discovery of emergent phenomena and guiding the design of next-generation computing hardware. As artificial intelligence becomes pervasive, the demand for high-performance materials to support sustainable information technologies is growing. Here, this Review highlights state-of-the-art imaging from electron and X-ray to optical techniques to probe the dynamics of neuromorphic materials, including operando characterization of devices. We examine design principles for neuromorphic materials, along with obstacles that hinder their development. Emphasis is placed on spatially and temporally resolved approaches that capture state changes including phase transitions, ferroic switching and spin-wave propagation that emulate biological components such as neurons, synapses and their connectivity. We discuss challenges in operando characterization and the integration of artificial intelligence-driven analysis for feedback-guided material discovery. Finally, we outline opportunities for real-time imaging of neuromorphic systems, paving the way towards adaptive, brain-inspired hardware.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Resonant Metasurfaces with Van Der Waals Hyperbolic Nanoantennas and Extreme Light Confinement

This work reports on a metasurface based on optical nanoantennas made of van der Waals material hexagonal boron nitride. The optical nanoantenna made of hyperbolic material was shown to support strong localized resonant modes stemming from the propagating high-k waves in the hyperbolic material. An analytical approach was used to determine the mode profile and type of cuboid nanoantenna resonances. An electric quadrupolar mode was demonstrated to be associated with a resonant magnetic response of the nanoantenna, which resembles the induction of resonant magnetic modes in high-refractive-index nanoantennas. The analytical model accurately predicts the modes of cuboid nanoantennas due to the strong boundary reflections of the high-k waves, a capability that does not extend to plasmonic or high-refractive-index nanoantennas, where the imperfect reflection and leakage of the mode from the cavity complicate the analysis. In the reported metasurface, excitations of the multipolar resonant modes are accompanied by directional scattering and a decrease in the metasurface reflectance to zero, which is manifested as the resonant Kerker effect. Van der Waals nanoantennas are envisioned to support localized resonances and can become an important functional element of metasurfaces and transdimensional photonic components. By designing efficient subwavelength scatterers with high-quality-factor resonances, this work demonstrates that this type of nanoantenna made of naturally occurring hyperbolic material is a viable substitute for plasmonic and all-dielectric nanoantennas in developing ultra-compact photonic components.

Chemistry↗
DOE OSTI2026

Analysis of an irradiated uranium sample for source attribution without chemical separation using microplasma ionization and ultrahigh resolution mass spectrometry

The use of element isotope ratios has great potential in not only determining the reactor type used to produce plutonium (Pu) but also in determining the burnup and the time since irradiation. While a powerful nuclear forensic technique, determining element isotope ratios is complicated by severe isobaric interferences when performed on typical inductively coupled plasma mass spectrometers. Such analyses require extensive chemical separations prior to analysis to alleviate the inter-elemental isobars. Ultrahigh mass resolution spectrometry provides a potential alternative, greatly reducing the complexity of sample preparation and turnaround times for these critical measurements. To demonstrate the power of the approach, a sample of irradiated, depleted uranium was analyzed with the liquid sampling—atmospheric pressure glow discharge ion source coupled to an Orbitrap mass spectrometer. The Orbitrap is augmented with an external data acquisition system, Spectroswiss’s FTMS-Booster X2T, allowing collection of extended ion transients, providing higher mass resolution. In using this approach, the 150 Sm/ 149 Sm and 152 Sm/ 149 Sm isotope ratios were found to be within 20% of predicted values without any chemical separations and without mass bias corrections. In addition, the 240 Pu/ 239 Pu isotope ratio was determined, free from the 238 UH + interferences common to the ICP-MS platforms, while at the same time allowing for the determination of U isotopic signatures. While these demonstrative results are from a single sample, the advantages of the microplasma/ultrahigh mass resolution approach to intra-element isotope ratio determinations are clear.

Fuel burnup↗
DOE OSTI2024

Mechanically and Thermally Robust Gel Electrolytes Built from A Charged Double Helical Polymer

Polymer electrolytes have received tremendous interest in the development of solid-state batteries, but often fall short in one or more key properties required for practical applications. Herein, a rigid gel polymer electrolyte prepared by immobilizing a liquid mixture of a lithium salt and poly(ethylene glycol) dimethyl ether with only 8 wt% poly(2,2′-disulfonyl-4,4′-benzidine terephthalamide) (PBDT) is reported. The high charge density and rigid double helical structure of PBDT lead to formation of a nanofibrillar structure that endows this electrolyte with stronger mechanical properties, wider temperature window, and higher battery rate capability compared to all other poly(ethylene oxide) (PEO)-based electrolytes. The ion transport mechanism in this rigid polymer electrolyte is systematically studied using multiple complementary techniques. Li/LiFePO 4 cells show excellent capacity retention over long-term cycling, with thermal cycling reversibility between ambient temperature and elevated temperatures, demonstrating compelling potential for solid-state batteries targeting fast charging at high temperatures and slower discharging at ambient temperature.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Theoretical design and performance of three-dimensional, pillared FeS 2 cathodes

Three-dimensional (3D) electrode design can provide improved capacities and rate capabilities over conventional two-dimensional electrodes by enhancing electrical and ionic transport. Here, expanding upon our previous modeling efforts for conversion chemistry lithium-ion batteries, we develop a pseudo-four-dimensional (P4D) approach that is subsequently used to investigate the design of a pillared FeS 2 electrode. The model considers transport in three dimensions with an additional “fourth” dimension corresponding to the solid-state lithium transport within the active material particles. Additionally, we allow for expansion of the active material during the conversion reaction to understand how internal stresses impact the electrochemical performance of the cell. By optimizing the model with respect to areal capacity, we are able to predict areal capacities up to 16.8 mAh/cm 2 for an areal current density of 1.78 mA/cm 2 and a 103% improvement for the three-dimensional electrodes over planar electrodes of equal volume. Despite the promising results, our simulations suggest that 3D design may be difficult for conversion cathode materials due to the large internal stresses that arise during conversion. Nevertheless, the model is robust and adaptable to other materials that may be more suitable for 3D electrodes due to a lesser change in volume during discharge.

Conversion cathode materials↗
DOE OSTI2026

Associative polymers with controlled sticker placement: How reversible bond distribution and density govern polymer dynamics

Associative polymers with precisely arranged stickers offer opportunities to program material properties with molecular precision. Yet, it remains unclear how the placement and fraction of stickers dictate structure, dynamics, and macroscopic properties. By developing a model unentangled polymer system with hydrogen-bonding stickers, we show that randomly distributed stickers neither form clusters nor change flow properties, whereas stickers placed at chain ends drive nanocluster formation even at low concentrations. Adding more end stickers produces a rubbery plateau spanning eight decades in frequency with two distinct relaxation timescales, in contrast to the single plateau predicted by the classic sticky Rouse model. These results demonstrate that sticker distribution dictates whether associative polymers undergo nanocluster formation or microphase separation, while substantial alterations in dynamics and viscoelasticity require both sticker aggregation and thermomechanical stability of associated domains. Our findings resolve a longstanding debate on associative polymer dynamics and provide molecular design rules for programmable soft materials.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Answering old questions with new techniques: Understanding performance-limiting factors in transition metal dichalcogenide photoelectrochemical solar cells

In the late 1970s and early 1980s, several research groups reported high-efficiency and stable photoelectrochemical solar cells based on transition metal dichalcogenides (TMDS; e.g., MoS 2 , WSe 2 , and MoSe 2 ) immersed in iodide/tri-iodide electrolytes. A consensus emerged that smooth crystals were necessary for high efficiency based on significant evidence that rough crystals with exposed edge sites produced lower photocurrents and fill factors. However, anecdotal observations in the literature hinted at significant performance variation among apparently smooth crystals with the possibility of highly active “hot” edge sites. Furthermore, this mini-review article is a case study on how spatially resolved photoelectrochemical techniques developed in the 2020s are answering old questions regarding the origin of performance variation in high efficiency n-type TMD|I – ,I 3 – |Pt photoelectrochemical solar cells.

14 SOLAR ENERGY↗
DOE OSTI2025

Fluidized Bed Gasification For Conversion of Biomass and Waste Materials to Renewable Hydrogen

This project was undertaken in order to study the potential for hydrogen production, at low cost, from mixtures of biomass and municipal solid waste (MSW). This approach allows for the production of hydrogen with a very low fossil carbon burden, while taking advantage of tipping fees (associated with MSW) to improved process economics. The team sourced three primary feedstocks (wood, MSW, and waste plastics) and characterized them comprehensively using established techniques with a long track record in the field of gasification. All three primary feedstocks were highly reactive and lost most of their mass during initial devolatilization. The production of tars, including heavy tars, was quite high, and was most problematic in the case of the MSW and Waste Plastics feedstocks. Little practical difference was identified between the MSW and Waste Plastics materials, and the addition of bed-forming materials (dolomite and brown alumina) to the feedstocks was found to reduce production of tars during devolatilization under thermogravimetric analysis and/or Fischer Assay conditions. A series of four tests in a lab-scale bubbling-fluidized-bed gasifier, at 50 psig of pressure and about 825 C, confirmed these findings. Pellet feedstocks, broken into fragments, were used for these tests, and pellets comprised of 50% MSW and 50% biomass were found to be the best option in terms of fossil carbon burden, economic potential, and gasification characteristics. Tests were then undertaken in a pilot-scale gasifier facility based on the GTI U-Gas fluidized-bed gasification technology. The feedstock handling train of the 20 TPD U-Gas pilot-scale gasifier located in Des Plaines, IL, was operated under simulated gasification conditions, and the 50/50 pellets were found to be very robust and unproblematic. An improved design for the forward end of the feedstock injection screw of the gasifier was developed and installed. The design approach was based on improved passive cooling of the front-most shroud at the end of the screw, since this approach was found in comprehensive modeling studies to be more than sufficient to accomplish the project objectives associated with this phase of the work, while also avoiding thermal gradients that could have caused heat-stress-induced damage to the refractory around the feedstock inlet if an active cooling approach had been applied. Careful technoeconomic analysis (TEA) of two possible 1000 TPD facilities was carried out. The TEA of conversion of MSW with corn stover in one case, and MSW with woody feedstock in the other case, showed that both had the potential to provide hydrogen at about $1/kg (minimum selling price, 2018 dollar basis). Of the two TEA cases, the one that was based on the conversion of wood in the southeastern USA was found to have slightly better economic potential. The other TEA case was based on a real location in Nebraska and called for corn stover feedstock conversion along with MSW. An underserved communities outreach program plan was developed in cooperation with personnel from the Nebraska Public Power District.

08 HYDROGEN↗
DOE OSTI2026

Effects of Composition and Oxidation States on the Structures of Chromium-Containing Sodium Silicate Glasses: Molecular Dynamics Simulations using Machine Learning Interatomic Potentials

Chromium represents a significant challenge for the vitrification of high-level nuclear waste into silicate and borosilicate glasses due to its low solubility and variable oxidation states, which can limit the waste loading due to promotion of crystallization or phase separation during processing. In this study, we modeled chromium containing silicate glasses using molecular dynamics simulations with three machine learning interatomic potentials (MLIPs), MACE, CHGNet, and PFP were employed, to gain insights on glass composition and oxidation states on the structures of these glasses. One of the goals is to evaluate their ability of these MLIPs to accurately represent the general structure of silicate glasses and chromium local environments as a function of chromium oxidation states. Density Functional Theory (DFT) based calculations and experimental data such as neutron structure factors were used to validate the structural models. It was found that the foundation models of all three MLIPs are able to reproduce general structural features of the sodium silicate glass structure consistent with experimental and DFT data, but only CHGNet and PFP can accurately capture the oxidation states and local environment of chromium: tetrahedral for Cr6+ and octahedral for Cr3+. Furthermore, we studied the effect of varying Cr3+/ Cr6+ (Cr3+/Crtotal) ratio and total chromium content using PFP. Our results show that Cr6+ enhances network polymerization by reducing non-bridging oxygens through Na? charge compensation required due to the formation of chromate (CrO42-) species, while Cr³? acts as a network modifier that disrupts connectivity. System size effects on the structural characteristics and chromium environments were also tested using the PFP potential. This work highlights the importance of careful validation on the precision, transferability, and potential of MLIPs for modeling glasses containing transition metal elements that can exist in multiple oxidation states. It is also encouraging to see the foundational models are all three MLFFs are able to reproduce the basic sodium silicate glass structures, while suggesting additional training or refining is needed to improve the description of more complex systems containing transition metals.

Puga, Christina L.↗