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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 1,081 records · Page 60
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Structure Development in Cross-Linked, Soybean Oil-based Waterborne Polyurethanes

Development of waterborne polyurethanes (WPU) using bio-based sources represents a step towards sustainable materials science and industry. We synthesized bio-based cationic water-dispersed crosslinked polyurethanes from high oleic soybean oil (HOSO) polyol, isophorone diisocyanate, and methyldiethanol amine, with varying ionic group contents after neutralization with acetic acid. Our primary objective was to analyze how crosslinking affects the dispersion process and film properties in multifunctional systems. The synthesis-structure-property relationship is elucidated through comprehensive analyses of the products at different stages of the synthesis. The dispersion of the WPU particles in water must occur prior to gelation during the final preparation, leading to incomplete conversion and the formation of imperfect networks. Insight into the synthesis process and polymer structure was gained by simulating polymer network parameters. Morphological analyses using synchrotron-based X-ray scattering and atomic force microscopy revealed a hierarchical structure within the WPU films. Importantly, all the films prepared in this study, without using coalescence agents, have low water absorption and high water contact angles, demonstrating their potential for textile and leather coatings and other applications.

bio-based polymers↗
DOE OSTI2024

Passive Temperature Sensors for Nuclear Applications

Thermocouples are generally used to provide real-time temperature indications in instrumented tests performed at material and test reactors. Passive temperature monitors, such as Silicon Carbide (SiC) and melt wires, may be included in such tests as an independent technique of detecting peak temperatures experienced during irradiation. In less expensive static (drop-in) capsule tests, which have no leads attached for real-time data transmission, melt wires, and SiC temperature monitors (TMs) are essentially the only possibility for peak temperature indication. A melt wire involves placing materials (wires) of a known composition and melting temperature in a test. An inventory is maintained at Material Science Laboratory (MSL) for melt wires ranging in temperatures from 30°C to 1500°C. Unfortunately, melt wires are limited in that it can only detect whether a single temperature is or is not exceeded (melt wire melted or not). SiC TMs, which can also be used to detect peak irradiation temperatures, are advantageous because a single monitor can allow to determine the peak temperature reached within a relatively broad range (100 – 1200°C) resulting in accuracies within ±20°C. Irradiation temperature is determined by measuring a property change after isochronal annealing or during a continuously monitored annealing process using specialized equipment at MSL. Recent research has produced a passive monitor known as sublime temperature monitor. This passive sensor has the capability of recording temperature gradients and pinpointing exactly where a temperature is located along that gradient. Long measurement lengths are achieved with very high accuracy in the location of desired temperature measurements (±2 mm over a 1 m span); however, this sensor has not been deployed in a nuclear reactor. This article will focus only on passive temperature sensors currently being researched and implemented under the Advanced Sensors and Instrumentation (ASI) program at Idaho National Laboratory (INL).

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2026

Toward Chemical Accuracy for Chemi- and Physisorption with an Efficient Density Functional

Understanding molecular adsorption on surfaces underpins many problems in chemistry and materials science. Accurately and efficiently describing the adsorption has been a challenging task for first-principles methods as the process can involve both short-range chemical bond formations and long-range physical interactions, e.g., van der Waals (vdW) interaction. Density functional theory presents an appealing choice for modeling adsorption reactions, although calculations with many exchange-correlation density functional approximations struggle to accurately describe both chemical and physical molecular adsorptions. Here, we propose an efficient density functional approximation that is accurate for both chemical and physical adsorption by concurrently optimizing its semilocal component and the long-range vdW correction against the prototypical adsorption CO/Pt(111) and Ar 2 binding energy curve. The resulting function opens the door to accurate and efficient modeling of general molecular adsorption.

adsorption↗
DOE OSTI2020

Tunable anomalous Hall conductivity through volume-wise magnetic competition in a topological kagome magnet

Magnetic topological phases of quantum matter are an emerging frontier in physics and material science. Along these lines, several kagome magnets have appeared as the most promising platforms. Here, we explore magnetic correlations in the kagome magnet Co 3 Sn 2 S 2 . Using muon spin-rotation, we present evidence for competing magnetic orders in the kagome lattice of this compound. Our results show that while the sample exhibits an out-of-plane ferromagnetic ground state, an in-plane antiferromagnetic state appears at temperatures above 90 K, eventually attaining a volume fraction of 80% around 170 K, before reaching a non-magnetic state. Strikingly, the reduction of the anomalous Hall conductivity (AHC) above 90 K linearly follows the disappearance of the volume fraction of the ferromagnetic state. We further show that the competition of these magnetic phases is tunable through applying either an external magnetic field or hydrostatic pressure. Our results taken together suggest the thermal and quantum tuning of Berry curvature induced AHC via external tuning of magnetic order.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Quantum phase transition from superconducting to insulating-like state in a pressurized cuprate superconductor

Copper oxide superconductors continue to fascinate the communities of condensed matter physics and material sciences because they host the highest ambient-pressure superconducting transition temperature and unconventional electronic behaviour that are not fully explained. Searching for universal links between the superconducting state and its normal metallic state is believed to be an effective approach to elucidate the underlying mechanism of superconductivity. One of the common expectations for copper oxide superconductors is that a metallic phase will appear after the superconductivity is entirely suppressed by chemical doping or the application of a magnetic field9. Here we report the first observation of a quantum phase transition from a superconducting state to an insulating-like state as a function of pressure in Bi 2 Sr 2 CaCu 2 O 8+δ (Bi2212) superconductors with two CuO 2 planes in a unit cell for doping below, at and above a level that achieves the highest transition temperature. We also find the same phenomenon in related compounds with a single CuO 2 plane as well as three CuO 2 planes in a unit cell. This apparently universal phenomenon poses a challenge for achieving a unified understanding of the mechanism of high-temperature superconductivity.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Unconventional short-range structural fluctuations in cuprate superconductors

Abstract The interplay between structural and electronic degrees of freedom in complex materials is the subject of extensive debate in physics and materials science. Particularly interesting questions pertain to the nature and extent of pre-transitional short-range order in diverse systems ranging from shape-memory alloys to unconventional superconductors, and how this microstructure affects macroscopic properties. Here we use neutron and X-ray diffuse scattering to uncover universal structural fluctuations in La 2-x Sr x CuO 4 and Tl 2 Ba 2 CuO 6+δ , two cuprate superconductors with distinct point disorder effects and with optimal superconducting transition temperatures that differ by more than a factor of two. The fluctuations are present in wide doping and temperature ranges, including compositions that maintain high average structural symmetry, and they exhibit unusual, yet simple scaling behaviour. The scaling regime is robust and universal, similar to the well-known critical fluctuations close to second-order phase transitions, but with a distinctly different physical origin. We relate this behaviour to pre-transitional phenomena in a broad class of systems with structural and magnetic transitions, and propose an explanation based on rare structural fluctuations caused by intrinsic nanoscale inhomogeneity. We also uncover parallels with superconducting fluctuations, which indicates that the underlying inhomogeneity plays an important role in cuprate physics.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Oscillatory and Collective Dynamics of Gold‐Nanoparticle‐Laden Droplets Driven by Photothermal‐Induced Thermocapillarity

Droplets have long intrigued researchers due to their ability to exhibit complex and fascinating behavior when subjected to external stimuli. Here, a coupled oscillatory behavior of gold-nanoparticle-surfactant-laden aqueous droplets is investigated at an oil-oil interface stimulated by light. This study shows that the interaction between light and the droplets gives rise to a range of oscillatory modes, including bouncing and clustering, where droplets exhibit collective movement. From experiment and numerical simulations, this study elucidates the underlying mechanism: upon laser irradiation, gold nanoparticles convert light into heat, generating asymmetric thermal gradients that drive upward thermocapillary flows and a hydrodynamic force from photothermal convection. These forces compete with gravity and buoyancy to induce droplet bouncing, while the resulting asymmetric flow fields bias neighboring droplets toward the illuminated droplet, leading to clustering. These findings not only expand the library of dynamic droplet behavior but also offer insights into the potential applications of light-driven systems in materials science, soft robotics, and microfluidics.

Marangoni effect↗
DOE OSTI2020

Asymmetric Lattice Disorder Induced at Oxide Interfaces

Control of order-disorder phase transitions is a fundamental materials science challenge, underpinning the development of energy storage technologies such as solid oxide fuel cells and batteries, ultra-high temperature ceramics, and durable nuclear waste forms. At present, the development of promising complex oxides for these applications is hindered by a poor understanding of how interfaces affect lattice disordering processes and defect transport. Here we explore the evolution of local disorder in ion-irradiated La 2 Ti 2 O 7 /SrTiO 3 thin film heterostructures using a combination of high-resolution scanning transmission electron microscopy (STEM), position-averaged convergent beam electron diffraction (PACBED), electron energy loss spectroscopy (STEM-EELS), and ab initio theory calculations. We observe highly non-uniform lattice disordering driven by asymmetric oxygen vacancy formation across the interface. Our calculations indicate that this asymmetry results from differences in the polyhedral connectivity and vacancy formation energies of the two interface components, suggesting ways to manipulate lattice disorder in functional oxide heterostructures.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2023

Machine Learning Reveals Memory of the Parent Phases in Ferroelectric Relaxors Ba(Ti$_{1-x}$,Zr x )O 3

Machine learning has been establishing its potential in multiple areas of condensed matter physics and materials science. Here, in this work, an unsupervised machine learning workflow is developed and used within a framework of first-principles-based atomistic simulations to investigate phases, phase transitions, and their structural origins in ferroelectric relaxors, Ba(Ti 1-x ,Zr x )O 3 . The applicability of the workflow is first demonstrated to identify phases and phase transitions in the parent compound, a prototypical ferroelectric BaTiO 3 . Then the workflow is applied for Ba(Ti 1-x ,Zrx)O 3 with x ≤ 0.25 to reveal i) that some of the compounds bear a subtle memory of BaTiO 3 phases beyond the point of the pinched phase transition, which could contribute to their enhanced electromechanical response; ii) the existence of peculiar phases with delocalized precursors of nanodomains—likely candidates for the controversial polar nanoregions; and iii) nanodomain phases for the largest concentrations of x.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Hydrocyclization/Defluorination of CF 3 ‐Substituted Acrylamides: Insights from Kinetics of Hydrogen Atom Transfer

Abstract The introduction of F‐containing groups into organic molecules can significantly alter their physical and chemical properties. Particularly, gem ‐difluoroalkenes serve as versatile precursors for a broad variety of organofluorine compounds, commonly used in agrochemicals, pharmaceuticals, and materials science. Based on the kinetics of H• transfer to acrylamide ( k H = 2.28 × 10 −4 M −1 s −1 at 300 K in toluene), the study describes a nickel‐hydride‐(or Li[BEt 3 H]) initiated hydrocyclization/defluorination of CF 3 ‐substituted acrylamides, offering alternative access to 4‐fluorovinyl‐substituted 2‐pyrrolidones (Seletracetam derivatives that are antiepileptic drug candidates). This process proceeds with high yields and remarkable chemo‐ and regioselectivity. The hydrocyclization/defluorination can be initiated by either H• or H – transfer, followed by a 5‐exo‐trig cyclization and subsequent fluorine elimination. The strategy has been applied in the late‐stage functionalization of drug molecules, providing a valuable tool in the synthesis of pharmaceutical compounds.

Wan, Yanjun [College of Pharmaceutical Sciences Zh↗
DOE OSTI2025

Revealing a Pathway for Low-Temperature Recrystallization in Germanium

Thermally activated annealing in semiconductors faces inherent limitations, such as dopant diffusion. Here, a nonthermal pathway is demonstrated for a complete structural restoration in predamaged germanium via ionization-induced recovery. By combining experiments and modeling, this study reveals that the energy transfer of only 2.4 keV nm −1 from incident ions to target electrons can effectively annihilate pre-existing defects and restore the original crystalline structure at room temperature. Moreover, it is revealed that the irradiation-induced crystalline-to-amorphous (c/a) transformation in Ge is reversible, a phenomenon previously considered unattainable without additional thermal energy imposed during irradiation. For partially damaged Ge, the overall damage fraction decreases exponentially with increasing fluence. Surprisingly, the recovery process in preamorphized Ge starts with defect recovery outside the amorphous layer and a shrinkage of the amorphous thickness. After this initial stage, the remaining damage decreases slowly with increasing fluence, but full restoration of the pristine state is not achieved. These differences in recovery are interpreted in the framework of structural differences in the initial defective layers that affect recovery kinetics. This study provides new insights on reversing the c/a transformation in Ge using highly-ionizing irradiation and has broad implications across materials science, radiation damage mitigation, and fabrication of Ge-based devices.

athermal recovery↗
DOE OSTI2023

Optimizing Perovskite Thin‐Film Parameter Spaces with Machine Learning‐Guided Robotic Platform for High‐Performance Perovskite Solar Cells

Abstract Simultaneously optimizing the processing parameters of functional thin films remains a challenge. The design and utilization of a fully automated platform called SPINBOT is presented for the engineering of solution‐processed functional thin films. The SPINBOT is capable of performing experiments with high sampling variability through the unsupervised processing of hundreds of substrates with exceptional experimental control. Through the iterative optimization process enabled by the Bayesian optimization (BO) algorithm, the SPINBOT explores an intricate parameter space, continuously improving the quality and reproducibility of the produced thin films. This machine learning (ML)‐guided reliable SPINBOT platform enables the acceleration of the optimization process of perovskite solar cells via a simple photoluminescence characterization of films. As a result, this study arrives at an optimal film that, when processed into a solar cell in an ambient atmosphere, immediately yields a champion power conversion efficiency (PCE) of 21.6% with satisfactory performance reproducibility. The unsealed devices retain 90% of their initial efficiency after 1100 h of continuous operation at 60–65 °C under metal‐halide lamps. It is anticipated that the integration of robotic platforms with the intelligent algorithm will facilitate the widespread adoption of effective autonomous experimentation to address the evolving needs and constraints within the materials science research community.

14 SOLAR ENERGY↗
DOE OSTI2022

Overcoming the Intrinsic Limitations of Fast Charging Lithium‐Ion Batteries Using Integrated Acoustic Streaming

A lithium‐ion battery's maximum charge rate and energy density are intrinsically limited by the ion diffusion rate in the electrolyte. Most research focuses on materials science solutions to this problem, with gradual improvement over the years. A mechanical solution is proposed to integrate an MHz‐order frequency surface acoustic wave (SAW) device into an existing 1.8 Ah multilayered Li‐ion pouch cell to enhance the ion diffusion rate and the overall battery performance. Both the charging rate and cycling lifetime are improved from SAW. At a 6C (10 min) charge and C/3 discharge rate, typical of electric vehicle applications, integrating SAW into the Li‐ion cell doubles the energy density and maintains at least 72% of the battery's initial capacity after 2000 cycles. Moreover, using SAW quantifiably reduces battery degradation in these conditions as determined by optical imaging, scanning electron microscopy, X‐ray diffraction, and neutron diffraction. The use of SAW appears to offer a method to avoid undesirable Li metal plating on the graphite anode during charging, and leads to a much longer battery lifetime and good charge capacity, all despite rapid charging.

Huang, An↗
DOE OSTI2025

Computer Vision Pipeline for Image Analysis for Freeze‐Fracture Electron Microscopy: Rosette Cellulose Synthase Complexes Case

In materials science, plant biology, agriculture, and environmental research, the automated analysis of high-magnification, complex microscopy images, such as those generated by freeze-fracture electron microscopy (FF-TEM), remains a critical challenge that limits the scalability of data interpretation. We present a deep learning computer vision pipeline for high-throughput detection and morphological characterization analysis of cellulose synthase complexes (CSCs, or rosettes) in FF-TEM images. The pipeline integrates preprocessing, detection, human-in-the-loop verification, and semantic segmentation to quantify features such as rosette diameter and inter-lobe spacing. The approach was trained and tested on a curated dataset of high-resolution FF-TEM micrographs of Physcomitrium patens, expanded via strategic tiling and augmentation to over 650 images. We compare YOLOv8 and YOLOv9 architectures and demonstrate that YOLOv9 achieves superior performance in both localization accuracy (mAP50-95 = 0.854) and inference speed. The resulting distributions revealed biological variability consistent with prior manual studies, validating the approach for high-throughput applications. Our results show that the pipeline achieves human-expert level accuracy while dramatically reducing analysis time, enabling scalable, reproducible structural characterization of intramembrane protein complexes. The pipeline is broadly applicable to other domains requiring precise interpretation of complex microscopy data and establishes a foundation for future artificial intelligence (AI)-assisted workflows in biological imaging.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

σ-Aromaticity-Induced Stabilization of Heterometallic Supertetrahedral Clusters [Zn 6 Ge 16 ] 4– and [Cd 6 Ge 16 ] 4–

Here, the largest heterometallic supertetrahedral clusters, [Zn 6 Ge 16 ] 4– and [Cd 6 Ge 16 ] 4– , were directly self-assembled through highly-charged [Ge 4 ] 4– units and transition metal cations, in which 3-center–2-electron σ bonding in Ge 2 Zn or Ge 2 Cd triangles plays a vital role in the stabilization of the whole structure. The cluster structures have an open framework with a large central cavity of diameter 4.6 Å for Zn and 5.0 Å for Cd, respectively. Time-dependent HRESI-MS spectra show that the larger clusters grow from smaller components with a single [Ge 4 ] 4– and ZnMes 2 units. Calculations performed at the DFT level indicate a very large HOMO–LUMO energy gap in [M 6 Ge 16 ] 4– (2.22 eV), suggesting high kinetic stability that may offer opportunities in materials science. These observations offer a new strategy for the assembly of heterometallic clusters with high symmetry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

σ‐Aromaticity‐Induced Stabilization of Heterometallic Supertetrahedral Clusters [Zn 6 Ge 16 ] 4− and [Cd 6 Ge 16 ] 4−

Abstract In this work, the largest heterometallic supertetrahedral clusters, [Zn 6 Ge 16 ] 4− and [Cd 6 Ge 16 ] 4− , were directly self‐assembled through highly‐charged [Ge 4 ] 4− units and transition metal cations, in which 3‐center–2‐electron σ bonding in Ge 2 Zn or Ge 2 Cd triangles plays a vital role in the stabilization of the whole structure. The cluster structures have an open framework with a large central cavity of diameter 4.6 Å for Zn and 5.0 Å for Cd, respectively. Time‐dependent HRESI‐MS spectra show that the larger clusters grow from smaller components with a single [Ge 4 ] 4− and ZnMes 2 units. Calculations performed at the DFT level indicate a very large HOMO–LUMO energy gap in [M 6 Ge 16 ] 4− (2.22 eV), suggesting high kinetic stability that may offer opportunities in materials science. These observations offer a new strategy for the assembly of heterometallic clusters with high symmetry.

Xu, Hong‐Lei↗
DOE OSTI2020

Surfactant-Induced Interfacial Aggregation of Porphyrins for Structuring Color-Tunable Liquids

Locking nonequilibrium shapes of liquids into targeted architectures by interfacial jamming of nanoparticles is an emerging area in material science. 5,10,15,20-tetrakis(4-sulfonatophenyl) porphyrin (H 6 TPPS) shows three different aggregation states that present an absorption imaging platform to monitor the assembly and jamming of supramolecular polymer surfactants (SPSs) at the liquid/liquid interface. The interfacial interconversion of H 6 TPPS, specifically H 4 TPPS 2- dissolved in water, from J- to an H-aggregation was induced by strong electrostatic interactions with amine-terminated polystyrene dissolved in toluene at the water/toluene interface. We find that this resulted in color-tunable liquids due to interfacial jamming of the SPSs formed between H 4 TPPS 2- and amine-terminated polystyrene. However, the formed SPSs cannot lock in nonequilibrium shapes of liquids. In addition, a self-wrinkling behavior was observed when amphiphilic triblock copolymers of PS-block-poly(2-vinylpyridine)-block-poly(ethylene oxide) were used to interact with H 4 TPPS 2- . Subsequently, the SPSs formed can lock in nonequilibrium shapes of liquids.

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

Narrowing lab–to–market gaps: Device innovations in fuel generation, solar–cell, and photodetection

Academic translational research efforts to industry are often an underlying sought–after goal among various researchers. Through the interchanges of research endeavors between academia–industry, great innovations can/has been achieved that cater to the real–world application by bridging “industrially relevant” problem solving with pursuing fundamental studies. It is pertinent that most of the studies from university–level research works may not translate into demonstrable market products due to various reasons. Funding support, individual researcher goals, socioeconomic factors, and most importantly the technical know–how of generating revenue strategies for startups, are a few of the factors that have slowed the pace of collaborative efforts. However, we believe that the most crucial component is the identification of the critical parameters that solve long–standing problems that hinder the scale–up of the lab scale research into marketable products considering the techno–economic analysis. Here, to illustrate this, we take the three most relevant examples of devices for fuel generation, devices to utilize solar radiation, and devices for detection and other related applications. In this perspective, we provide an in–depth case study of each of these critical parameters to comment on the direction of research avenues that can serve as step–stones for the commercialization of university–level lab research studies.

42 ENGINEERING↗