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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 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

High-Strength, High-Ductility, High Entropy Alloys with High-Efficiency Native Oxide Solar Absorbers for Concentrating Solar Power Systems

This EPSCoR Project has been investigating the synergy between the excellent high-temperature mechanical behavior of FeMnNiAlCr high entropy alloys (HEA) and the high solar absorptance of their native oxides for high efficiency concentrated solar thermal power (CSP) systems working at >700°C. While HEAs have attracted substantial interest in recent years, most investigations have focused on their applications as structural materials rather than functional materials. This EPSCoR project discovered that FeMnNiAlCr HEAs can potentially be applied synergistically as both a structural and functional material for high-efficiency concentrating solar thermal power (CSP) systems working at >700°C. The HEA itself would be used in high-temperature tubing to carry molten salts or supercritical CO 2 , while its surface oxide would act as a high-efficiency solar thermal absorber. With Fe and Mn being the major components in these HEAs (adding up to ~70 at.% of the alloy), these materials are much more cost-effective than the Ni-based superalloys currently being investigated for high-temperature CSP systems. Through this research, these Fe-Mn based HEAs have demonstrated yield strengths 2-3x greater than that of stainless steel at 700°C and a creep lifetime >800 h at 700ºC under a typical CSP tubing mechanical load of 35 MPa. Their Mn-rich surface oxides maintain a high optical-to-thermal conversion efficiency of ~87% under 1000x solar concentration ratio for 20 simulated day-night thermal cycles between 750ºC and room temperature. In preliminary corrosion studies, these HEAs have sustained immersion in unpurified bromide molten salts for 14 days at 750°C with <2% weight loss, in contrast to 70% weight loss from a 316 stainless steel reference. The simultaneous achievement of promising mechanical, optical, and thermochemical properties in this FeMnNiAlCr system opens the door to new applications of HEAs in solar energy harvesting. Partnerships with Ames Laboratory and Oak Ridge National Laboratory (ORNL) also advanced our understanding of the fundamental structure-property relationships through atomic scale material characterization and first-principles computational modeling. The key research results in this project can potentially be extended to other HEAs and their native oxides. In terms of applications, the proposed FeMnNiAlCr HEA/native oxide system could potentially exceed the mechanical and the optical performance of existing tubing and solar coating materials under EERE’s CSP program at lower cost, which also aligns well with the EPSCoR Science and Technology strategies of New Hampshire in boosting the deployment of renewable energy.

14 SOLAR ENERGY↗
DOE OSTI2023

Active Causal Machine Learning for Molecular Property Prediction

Predicting properties from molecular structures is paramount to design tasks in medicine, materials science, and environmental management. However, design rules derived from the structure-property relationships using correlative data-driven methods fail to elucidate underlying causal mechanisms controlling chemical phenomena. This preliminary work proposes a workflow to actively learn robust cause-effect relations between structural features and molecular property for a broad chemical space utilizing smaller subsets, entailing partial information.

Fox, Zach↗
DOE OSTI2025

Structure–property relationships of reduced graphene oxide membranes intercalated with polycyclic aromatics

Graphene oxide (GO) membranes intercalated with various organic moieties have shown excellent potential for a range of water processing applications. However, microstructure–functional property relationships in these structurally disordered membranes are not well understood. We demonstrate a practical methodology for developing such relationships for GO membranes intercalated with molecular species, with polycyclic aromatic toluidine blue O (TBO) as an example functional intercalant. We use solid-state UV–vis absorbance and fluorescence measurements to quantitatively track the arrangements of TBO in a series of TBO-loaded reduced GO (rGO) membranes. This study reveals the evolution of diverse arrangements including TBO monomers, lateral and stacked dimers, and other aggregates, as a function of overall TBO loading. These microstructures are then correlated to changes in overall properties such as interlayer d-spacings, permeate fluxes, and solute rejections. The characterization of these different intercalant microstructures explains non-intuitive flux and rejection trends, which can circumvent flux and solute rejection trade-offs.

02 PETROLEUM↗
DOE OSTI2023

Process Variability Effects on Tensile Response in Injection Molded, Fluorinated Thermoplastics

The mechanical properties of fluorinated thermoplastics (i.e., tensile strength and elongation) can vary with changes in injection molding processing parameters. Four fluoropolymers are examined: poly(vinylidene fluoride) (PVDF) and random poly(vinylidene fluoride-co-chlorotrifluoroethylene) (PVDF-CTFE) with three CTFE concentrations. Dog bones were manufactured with various cylinder dwell times and mold cooling times to assess the manufacturing sensitivity to the tensile response. Dwell and cooling times increasingly impact mechanical performance as CTFE concentration increases. Specimens exhibit higher tensile strength as a function of injection order. The first injected specimen exhibits the lowest tensile strength and highest elongation in all copolymers. This trend becomes more pronounced among fluoropolymers with higher CTFE concentration and lower weight-averaged molecular weight. Parallel plate rheology was used to obtain the zero-shear viscosity as a function of material type, process, and injection order. We found that in the copolymers, the first injected sample exhibited a lower zero-shear viscosity than the next, which indicates a lower molecular weight in the first injected specimen. This phenomenon was not presented for the PVDF homopolymer. Copolymer mechanical uncertainties are hypothesized to result from the shorter molecular weight chains extruding out of the specimens' sides as a flash due to higher mobility with CTFE segments.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Functional group effect of chemically modified microcrystalline methyl cellulose on thermoplastic polyurethane composites

Microcrystalline cellulose (MCC) is a promising bio-based filler for lightweight yet mechanically high-performance eco-polymer composites because of its low density and high biocompatibility. However, intermolecular hydrogen bonding among MCC is stronger than the polymer–filler interactions, which deteriorate the mechanical properties of the composites. Herein, we investigated the effects of functional groups on the mechanical properties of composites by scrutinizing chemically modified microcrystalline methyl cellulose (m-MMC) with three different substitution levels of hydroxyl group to hydroxypropyl (HP) group: no-, low-, and high-level substitution (HP-0, HP-low, and HP-high). The degree of HP substitution of m-MMC was quantitatively measured by CP/MAS NMR analysis. The relatively bulky HP groups interrupted the filler–filler intermolecular interactions and reduced the crystallinity and density of m-MMC, as evident from X-ray diffractometer and pycnometer data, respectively. For scalable production of the composites, the m-MMC were compounded with thermoplastic polyurethane (TPU) by a twin-screw extruder at concentrations between 0.5 and 10 wt%. Despite its low filler concentration, the toughness of m-MMC/TPU composites was remarkably enhanced, up to 28% (229.2 to 294.4 MJ/m 3 ) at 0.5 wt% loading of HP-low, owing to the enhanced polymer–filler interactions. In conclusion, the fundamental understanding on structure–property relationships will provide insights for designing of mechanically robust yet eco-friendly polymer composites.

composites↗
DOE OSTI2023

Geometrical and chemical effects on the electrochemistry of single-wall carbon nanotube (SWCNT) network electrodes

Single-wall carbon nanotube (SWCNT) network is a promising electrode material for bio detection. Unfortunately, the associations between their physical as well as chemical properties and observed electrochemical performance are not known. This hinders any systematic optimization of the network properties towards specific analytes. Here we present a consistent physicochemical and electrochemical characterization of differently treated SWCNT networks. The results unambiguously show that (i) even if the electrochemical properties of different electrodes are practically identical when assessed by surface insensitive outer sphere redox (OSR) probes their behavior with inner sphere redox (ISR) probes can be drastically different. Further, (ii) the choice of the modification method (structural, chemical, electrochemical) heavily depends on nature of the target analyte, which are typically ISR probes. Although, (iii) chemical changes in the carbon phase appeared to be minor, effects of different treatments on oxidation states of Fe appeared to have a strong effect on the electrochemical performance of the networks in the case of ISR probes.

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

What causes the variation in superconducting properties of UTe 2 ?

Reaching a consensus on the superconducting order parameter of unconventional superconductors remains a central challenge in the field of magnetically-mediated superconductivity. Though UTe 2 is largely accepted as a rare example of an odd-parity superconductor, its precise order parameter remains highly debated, even at ambient conditions. A key underlying issue is the large sample-to-sample variation in superconducting properties at zero applied pressure and magnetic field. Here, we investigate the origin of the observed variation by means of single crystal x-ray diffraction (SC-XRD) and scanning transmission electron microscopy (STEM) measurements. Our results reveal highly ordered crystalline lattices, in agreement with the expected Immm structure, and no signs of uranium vacancies. Tiny amounts of interstitial defects, however, are observed on the Te2 layers that host Te chains along the b axis. We argue that these defects give rise to slightly enhanced atomic displacement parameters observed in SC-XRD data and are enough to disrupt the unconventional superconducting state in UTe 2 . Our findings highlight the need to focus future order parameter determination efforts on single crystals of UTe 2 with minimal amounts of structural disorder.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Anion exchange membranes: The effect of reinforcement in water and electrolyte

Alkaline anion-conducting polymer-based CO 2 electrolysis and water electrolysis are among two emerging renewable energy conversion technologies. Their system design and integration offer promise of lower capital cost due to utilization of low-cost catalysts, in contrast to platinum group metal catalysts required for cation-conducting polymer-based devices. However, a critical component, the polymer electrolyte membrane, remains an obstacle hampering system performance and durability. In this study, commercially-available Sustainion® membranes with and without PTFE-reinforcement were investigated to understand previously unreported origins of improved device performance when compared to alternative membrane chemistries. We report critical membrane properties, such as morphology, thermal stability, as well as temperature-, hydration-, and counter-ion dependent ion conductivity. Moveover, the changes in uptake and conductivity of membranes in supporting electrolytes of K 2 CO 3 and KOH investigated as a function of their concentration. Presence of reinforcement and supporting electrolyte type alter the membrane's transport functionality, which could help guide device design for improved performance. In conclusion, the obtained results not only show how Sustainion® properties change with operating environment for CO 2 and water electrolysis applications, but also provide understanding for internal and external factors controlling anion-exhcnage membrane functionality in electrochemical devices.

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

Complex Dynamics in Argyrodite Solid-State Ion Conductors

Argyrodites are a compositionally diverse family of materials that exhibit remarkable ion transport properties. While the average crystal structures of argyrodites have been extensively studied, ion transport in these materials is governed by a confluence of dynamic processes spanning the cation, anion, and polyanionic sublattices. This Perspective synthesizes recent advances in understanding the role of dynamics in structural behavior and ion transport properties. We examine the compositional and structural motifs that govern order−disorder transitions within the argyrodite family and further explore how ion hopping is facilitated by lattice dynamics, from long-range phonons to local rotational dynamics of polyanionic species. Through the lens of dynamics spanning multiple time and length scales, we establish guiding principles that govern transport phenomena and highlight avenues of future study for the argyrodite family of ion conductors.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Side Chain Engineering of Near-IR Aza-BODIPY Dyes Enables Processable Films with High Hole Mobility in Diodes

Boron chelated azadipyrromethene (Aza-BODIPY) derivatives are promising candidates for near-infrared optoelectronic applications due to their tunable absorption, electron-deficient core, and strong π-conjugation. Here, in this work, we synthesized and studied a series of 1-naphthylethynyl-substituted aza-BODIPY molecules featuring hexyl or hexyloxy solubilizing groups at either the proximal or the distal phenyl positions. These substitutions were designed to improve the solubility, film formation, and optoelectronic properties. We found that solubilizing groups not only enabled uniform solution-processed films but also fine-tuned key properties, such as absorption onset, oxidation potential, and energy levels. Charge transport analysis showed consistently high hole mobilities (∼10 –3 cm 2 /V s) across all substituted derivatives when CuI was used as the hole transport layer, regardless of film morphology. In contrast, electron mobilities tended to be low and inconsistent, partly because of the relatively poor-quality films on the ZnO electron transport layer. Overall, we have shown that solubilizing groups enable film solution-casting and can fine-tune the properties of these near-infrared aza-BODIPY derivatives.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Solution Structure and Scaling Laws of Cylindrical and Tapered Bottlebrush Polymers

Bottlebrush polymers are a unique class of macromolecular architectures with a plethora of potential industrial and pharmaceutical applications that critically depend on the bottlebrush shape and dimensions. Here, a systematic series of 12 cylindrical and 12 cone-shaped (tapered) bottlebrush polymers with poly(tert-butyl acrylate) (PtBA) or polystyrene (PS) side chains were synthesized using the sequential addition of macromonomers ring-opening metathesis polymerization (SAM-ROMP) grafting-through method. Small-angle neutron scattering (SANS) studies on dilute solutions of the two types of bottlebrush polymers provided noninvasive characterization of their structural dimensions and chain conformations. Simulated SANS traces, generated using coarse-grained molecular dynamics simulations, reproduced the distinctive features observed in the experimental SANS signals and provided necessary validation for data modeling. The combined analysis of experimental and simulated SANS signals yielded key structural and conformational parameters, including the bottlebrush radius, length, and Kuhn length as well as the excluded volume parameter and the correlation length of the polymer side chains. Importantly, the obtained structural parameters followed well-defined scaling laws as a function of the backbone and side chain degrees of polymerization, as predicted by mean field theories. In conclusion, these findings provide clear experimental and computational evidence of the interdependence of structural and conformational properties in an important class of polymer architectures.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Autonomous Nanoparticle Synthesis Guided by In Situ Multiscale Structural Characterization

Autonomous synthesis platforms promise rapid exploration of vast parameter spaces; yet, integrating in situ structural characterization in closed-loop synthesis optimization remains challenging. We demonstrate a realization of such a closed-loop platform coupled with a droplet-flow microreactor, in situ X-ray scattering methods (SAXS/WAXS), and Gaussian process optimization to synthesize citrate-reduced Au nanoparticles with targeted characteristics. The system efficiently explored ∼19,000 synthesis recipes through 365 experiments, achieving precise control over size (4–60 nm) and polydispersity (σ < 0.11) across large citrate/gold ratios, exceeding traditional synthesis boundaries (1–10). Beyond confirming classical Turkevich–Frens trends, partial-dependence analysis revealed strong nonlinear coupling among precursor, citrate, and pH effects. Combining quantitative SAXS/WAXS analysis with electron microscopy characterization, we uncovered that crystallite size (d c ) and particle size (d) follow d c = 0.18d + β, where synthesis chemistry controls the intercept β while maintaining a universal slope. This parallel-band structure enables independent tuning of crystallite domain size at fixed particle diameter through a combination of chloride, gold precursor, citrate, and pH contributions (cross-validated Spearman ρ = 0.7 ± 0.1). High-resolution electron microscopy shows multiple lattice-fringe orientations within single particles, directly confirming polycrystalline domains and the ability to tune d c at the fixed d. The platform’s validation includes indistinguishable static versus flowing measurements, stable droplet transport at 100 °C, and <5% run-to-run variation, establishing a robust framework for mapping and controlling multiscale nanoparticle structure across expansive chemical spaces. In conclusion, the developed closed-loop platform can be applied to a borad range of nanosyntheis processes.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2025

Inverse mapping of properties to composition through generative modeling for designing molten salts

Generative modeling (GM) has been increasingly used for the inverse design and optimization of materials, yet its application to molten salt mixtures remains unexplored despite how a successful approach to the inverse design of molten salts would contribute to efficiently exploiting their customizability and unlocking their advantages in applications, such as energy production and energy storage. This work presents a workflow for the inverse design of molten salts with targeted density values, addressing the challenge of representing these complex mixtures in GM. A dataset of critically evaluated molten salt densities is used to train a variational autoencoder coupled with a predictive deep neural network, which then can be used to generate new molten salt compositions with desired density values. The effectiveness of the approach is demonstrated by designing mixtures with distinct densities and validating the predicted values using ab initio molecular dynamics simulations.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

Controlling swelling in mixed transport polymers through alkyl side-chain physical cross-linking

Semiconducting conjugated polymers bearing glycol side chains can simultaneously transport both electronic and ionic charges with high charge mobilities, making them ideal electrode materials for a range of bioelectronic devices. However, heavily glycolated conjugated polymer films have been observed to swell irreversibly when subjected to an electrochemical bias in an aqueous electrolyte. The excessive swelling can lead to the degradation of their microstructure, and subsequently reduced device performance. An effective strategy to control polymer film swelling is to copolymerize glycolated repeat units with a fraction of monomers bearing alkyl side chains, although the microscopic mechanism that constrains swelling is unknown. Here we investigate, experimentally and computationally, a series of archetypal mixed transporting copolymers with varying ratios of glycolated and alkylated repeat units. Experimentally we observe that exchanging 10% of the glycol side chains for alkyl leads to significantly reduced film swelling and an increase in electrochemical stability. Through molecular dynamics simulation of the amorphous phase of the materials, we observe the formation of polymer networks mediated by alkyl side-chain interactions. When in the presence of water, the network becomes increasingly connected, counteracting the volumetric expansion of the polymer film.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

In-Silico Analysis of High Refractive Index Materials Through Principles of Materials Design

The intent of the paper is to use specific principles of Materials Design that were developed and applied in the electronics industry for enabling understanding and design of improved high refractive index materials. Further, by combining first-principle based ab-initio, semiempirical interatomic potential methods, and machine learning approaches in conjunction with experimental data, we identified specific determinants of high refractive index materials, which can be critically applied for informing materials design and accelerating discovery. Specifically, it was demonstrated that chalcogenides and perovskites as bulk materials can exhibit higher refractive indices with appropriate engineering of specific aspects of the materials.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Material Needs and Measurement Challenges for Advanced Semiconductor Packaging: Understanding the Soft Side of Science

This Perspective builds upon insights from the National Institute of Standards and Technology (NIST)-organized workshop, “Materials and Metrology Needs for Advanced Semiconductor Packaging Strategies,” held at the 35th annual Electronics Packaging Symposium in Binghamton, NY, on September 5, 2024. It outlines critical challenges and opportunities related to polymer-based “soft” materials in advanced semiconductor packaging, with emphasis on polymer science, measurement science (metrology), and the strategic development of Research-Grade Test Materials (RGTMs). These efforts, led by the NIST CHIPS team, aim to advance the fundamental understanding of structure-property-processing relationships, promote standardized guidelines and innovative methods for material characterization, and accelerate the development, qualification, and adoption of next-generation packaging materials. The Perspective also distills key insights from the panel discussion with industry experts, emphasizing the need for close collaboration among materials scientists, process engineers, and metrology experts to enable a holistic strategy, further highlighting the importance of cross-sector partnerships among industry, academia, and government to address pressing challenges in packaging materials and processes.

97 MATHEMATICS AND COMPUTING↗