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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 847 records · Page 47
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Super-resolution imaging of non-fluorescent reactions via competition

Super-resolved fluorescence microscopy techniques have enabled substantial advances in the chemical and biological sciences. However, they can only interrogate entities that fluoresce, and most chemical or biological processes do not involve fluorescent species. Here we report a competition-enabled imaging technique with super-resolution (COMPEITS) (a COMPetition-Enabled Imaging Technique with Super-resolution) that enables quantitative super-resolution imaging of non-fluorescent processes. It is based on the incorporation of competition into a single-molecule fluorescence-detection scheme. We demonstrate COMPEITS by investigating a photoelectrocatalytic reaction; we map, with nanometre precision, a non-fluorescent surface reaction that is important for water decontamination on single photocatalyst particles. The subparticle-level quantitative information of reactant adsorption affinities unambiguously decouples size- and shape-scaling laws on specific particle facets and uncovers a surprising biphasic shape dependence, leading to catalyst design principles for optimal reactant adsorption efficacy. With its ability to provide spatially resolved information on the behaviours of unlabelled, non-fluorescent entities under operando conditions, COMPEITS could interrogate a variety of surface processes in fields ranging from heterogeneous catalysis and materials engineering to nanotechnology and energy sciences.

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

Frenkel excitons in heat-stressed supramolecular nanocomposites enabled by tunable cage-like scaffolding

Delocalized Frenkel excitons—coherently shared excitations among chromophores—are responsible for the remarkable efficiency of supramolecular light-harvesting assemblies within photosynthetic organisms. The translation of nature’s design principles to applications in optoelectronic devices has been limited by the fragility of the supramolecular structures used and the delicate nature of Frenkel excitons, particularly under mildly changing solvent conditions and elevated temperatures and upon deposition onto solid substrates. Here, we overcome those functionalization barriers through composition of stable supramolecular light-harvesting nanotubes enabled by tunable (~4.3–4.9 nm), uniform (±0.3 nm) cage-like scaffolds. High-resolution cryogenic electron microscopy, combined with scanning electron microscopy, broadband femtosecond transient absorption spectroscopy and near-field scanning optical microscopy revealed that excitons within the cage-like scaffolds are robust, even under extreme heat stress, and control over nanocomposite dimensions is maintained on solid substrates. Our bio-inspired nanocomposites provide a general framework for the development of next-generation organic devices made from stable supramolecular materials.

14 SOLAR ENERGY↗
DOE OSTI2026

Supramolecular assembly of molecular wires alternating crown ethers and metal–halide complexes

Metal–halide complexes serve as key emissive centres in halide perovskites; however, precise control over their spatial organization through bottom-up assembly is challenging. Here we show that a crown-ether-assisted supramolecular assembly strategy can alternatingly connect metal–halide complexes and (crown ether@A) 2+ (where ‘A’ is an alkaline earth metal cation) complexes into a one-dimensional molecular wire, which can then be packed into a hexagonal crystal structure. This process resulted in the creation of an (18C6@Ba)MnBr 4 single crystal with green emission, achieving over 80% photoluminescence quantum yield and a narrow full width at half maximum. In addition, the non-centrosymmetric crystal structure gave rise to strong nonlinear optical responses, including second-harmonic generation. This versatile supramolecular assembly approach could be generalized to create various [M(I)X 2 ] − , [M(I)X 3 ] 2− , [M(II)X 4 ] 2− and [M(III)X 5 ] 2− molecular wires, broadening the potential for diverse emission colours and distinct optical properties. This strategy provides a general design principle for constructing supramolecular metal–halide building blocks with diverse optical functionalities.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Pathways for practical high-energy long-cycling lithium metal batteries

Lithium (Li)-ion batteries play a critical role in modern day technologies, but their specific energy (Wh kg-1) and energy density (Wh L-1) are approaching the maximum practically achievable values based on existing manufacturing processes with the conventional cathode and anode materials. Developing the next generation rechargeable batteries with a specific energy higher than 300 Wh kg-1, up to 500 Wh kg-1, is a significant challenge. This paper discusses the pathways to build the next generation 500 Wh kg-1 rechargeable Li battery based on Li metal anode and a high nickel-content lithium nickel-manganese-cobalt oxide (high-Ni NMC) cathode. The fundamental requirements and practical technical approaches will be explored to hopefully address this grand challenge. In particular, we discuss the detailed cell level requirements and parameters to achieve high energy density, as well as the significant scientific challenges and potential solutions, including but not limited to enable the direct utilization of Li metal anode with high efficiency and long-term cycling stability, dendrite-free Li metal deposition, high utilization of the cathode materials with high mass loading and reasonable electrode thickness along with minimum parasitic weight in the cathode side. The cell level understanding and validation of the materials properties for high performance and control of interfacial reactions across the whole cell will be explored. New concepts in emerging multifunctional materials and electrolytes/additives and their implications will also be discussed.

lithium metal anode, lithium nickel manganese coba↗
DOE OSTI2021

Integration of theory and experiment in the modelling of heterogeneous electrocatalysis.

Theoretical modelling is essential to deepen our understanding of heterogeneous electrocatalytic energy conversion processes, such as water splitting. Here, Sharon Hammes-Schiffer and Giulia Galli offer their perspectives on the best strategies for successfully studying such systems. Heterogeneous electrocatalysis is critical to many energy conversion processes. Theoretical and computational approaches are essential to interpret experimental data and provide the mechanistic understanding necessary to design more effective catalysts. However, automated general procedures to build predictive theoretical and computational frameworks are not readily available; specific choices must be made in terms of the atomistic structural model and the level of theory, as well as the experimental data used to inform and validate these choices. Here we outline some best practices for modelling heterogeneous systems and present examples in the context of catalysis at metal electrodes and oxides. The level of theory should be chosen for the specific system and properties of interest, and experimental validation is essential from the beginning to the end of the study. Continuous feedback and ultimate integration between experiment and theory enhances the power of calculations to elucidate mechanisms, identify effective descriptors and clarify design principles.

Hammes-Schiffer, Sharon↗
DOE OSTI2025

Ionic liquids improve the long-term stability of perovskite solar cells

Achieving operational stability in halide perovskite solar cells remains a critical challenge for commercialization. Ionic liquids are promising bulk modifiers, yet their mechanistic role in perovskite crystallization is poorly understood. Here we engineered an ionic liquid, methoxyethoxymethyl-1-methylimidazole chloride (MEM-MIM-Cl), with an ethylene glycol ether side chain that regulates perovskite growth and stabilizes buried interfaces via synergistic interactions with NiO x . MEM-MIM-Cl induces a novel intermediate phase through chelation with undercoordinated Pb(II), suppressing defects and defect-induced degradation. Solar cells incorporating MEM-MIM-Cl achieved a power conversion efficiency of 25.9% and retained 90% of their initial performance after 1,500 h under continuous 1-sun illumination and 90 °C thermal stress—surpassing prior benchmarks under milder ageing conditions. Furthermore, diurnal cyclic ageing revealed unprecedented fatigue resistance, highlighting the dual role of MEM-MIM-Cl in simultaneously enhancing efficiency and operational resilience. In conclusion, this work elucidates design principles for functional ionic liquids while advancing perovskite photovoltaics towards industrial viability.

14 SOLAR ENERGY↗
DOE OSTI2019

Self-assembled nanostructures in ionic liquids facilitate charge storage at electrified interfaces

Driven by the potential applications of ionic liquids (ILs) in many emerging electrochemical technologies, recent research efforts have been directed at understanding the complex ion ordering in these systems, to uncover novel energy storage mechanisms at IL–electrode interfaces. Here, we discover that surface-active ILs (SAILs), which contain amphiphilic structures inducing self-assembly, exhibit enhanced charge storage performance at electrified surfaces. We report that unlike conventional non-amphiphilic ILs, for which ion distribution is dominated by Coulombic interactions, SAILs exhibit significant and competing van der Waals interactions owing to the non-polar surfactant tails, leading to unusual interfacial ion distributions. We reveal that, at an intermediate degree of electrode polarization, SAILs display optimum performance, because the low-charge-density alkyl tails are effectively excluded from the electrode surfaces, whereas the formation of non-polar domains along the surface suppresses undesired overscreening effects. This work represents a crucial step towards understanding the unique interfacial behaviour and electrochemical properties of amphiphilic liquid systems showing long-range ordering, and offers insights into the design principles for high-energy-density electrolytes based on spontaneous self-assembly behaviour.

25 ENERGY STORAGE↗
DOE OSTI2020

Triple ionic–electronic conducting oxides for next-generation electrochemical devices

Triple ionic–electronic conductors (TIECs) are materials that can simultaneously transport electronic species alongside two ionic species. The recent emergence of TIECs provides intriguing opportunities to maximize performance in a variety of electrochemical devices, including fuel cells, membrane reactors and electrolysis cells. However, the potential application of these nascent materials is limited by lack of fundamental knowledge of their transport properties and electrocatalytic activity. The goal of this Review is to summarize and analyse the current understanding of TIEC transport and electrochemistry in single-phase materials, including defect formation and conduction mechanisms. In this work, we particularly focus on the discovery criteria (for example, crystal structure and ion electronegativity), design principles (for example, cation and anion substitution chemistry) and operating conditions (for example, atmosphere) of materials that enable deliberate tuning of the conductivity of each charge carrier. Lastly, we identify important areas for further advances, including higher chemical stability, lower operating temperatures and discovery of n-type TIEC materials.

25 ENERGY STORAGE↗
DOE OSTI2022

Suspension electrolyte with modified Li + solvation environment for lithium metal batteries

Designing a stable solid–electrolyte interphase on a Li anode is imperative to developing reliable Li metal batteries. In this work, we report a suspension electrolyte design that modifies the Li + solvation environment in liquid electrolytes and creates inorganic-rich solid–electrolyte interphases on Li. Li 2 O nanoparticles suspended in liquid electrolytes were investigated as a proof of concept. Through theoretical and empirical analyses of Li 2 O suspension electrolytes, the roles played by Li 2 O in the liquid electrolyte and solid–electrolyte interphases of the Li anode are elucidated. Also, the suspension electrolyte design is applied in conventional and state-of-the-art high-performance electrolytes to demonstrate its applicability. Based on electrochemical analyses, improved Coulombic efficiency (up to ~99.7%), reduced Li nucleation overpotential, stabilized Li interphases and prolonged cycle life of anode-free cells (~70 cycles at 80% of initial capacity) were achieved with the suspension electrolytes. We expect this design principle and our findings to be expanded into developing electrolytes and solid–electrolyte interphases for Li metal batteries.

25 ENERGY STORAGE↗
DOE OSTI2023

Colloidal quasicrystals engineered with DNA

In principle, designing and synthesizing almost any class of colloidal crystal is possible. Nonetheless, the deliberate and rational formation of colloidal quasicrystals has been difficult to achieve. Here we describe the assembly of colloidal quasicrystals by exploiting the geometry of nanoscale decahedra and the programmable bonding characteristics of DNA immobilized on their facets. Further, this process is enthalpy-driven, works over a range of particle sizes and DNA lengths, and is made possible by the energetic preference of the system to maximize DNA duplex formation and favour facet alignment, generating local five- and six-coordinated motifs. This class of axial structures is defined by a square–triangle tiling with rhombus defects and successive on-average quasiperiodic layers exhibiting stacking disorder which provides the entropy necessary for thermodynamic stability. Taken together, these results establish an engineering milestone in the deliberate design of programmable matter.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Immune-compatible designs of semiconducting polymers for bioelectronics with suppressed foreign-body response

One of the greatest obstacles to achieving implantable electronics with long-term functionality and minimized inflammatory reactions is the immune-mediated foreign-body response (FBR). Recently, semiconducting polymers with mixed electron–ion conductivity have been demonstrated as promising candidates to achieve direct electrical interfacing on bio-tissues. However, there is limited understanding of their immune compatibility in vivo, and strategies for minimizing the FBR through molecular design remain underexplored. Here we introduce a set of molecular design strategies for enhancing the immune compatibility of semiconducting polymers. Specifically, we show that selenophene, when incorporated in the backbone, can mitigate the FBR by suppressing macrophage activation. In addition, side-chain functionalization with immunomodulatory groups decreases the FBR further by downregulating the expression of inflammatory biomarkers. Together, our synthesized polymers achieve suppression of the FBR by as much as 68% (as indicated by the collagen density). In the meantime, these immune-compatible designs still provide a high charge-carrier mobility of around 1 cm 2 V −1 s −1 . In conclusion, we anticipate that such immune-compatible design principles can be translated to a variety of conjugated polymers to suppress the FBR for implantable applications.

Li, Nan [University of Chicago, IL (United States)↗
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 OSTI2026

Chain entanglements enable regeneration of high-performance thermosets

Thermoset plastics underpin structural materials, electronics and transportation, yet the permanent covalent networks that prevent flow and provide dimensional stability also make them difficult to recycle without sacrificing performance. In this work we show that high-performance thermosets can be built around dense chain entanglements, the physical interlacing of long polymer strands, rather than dense permanent crosslinks, with only a small number of selectively cleavable junctions preserving connectivity. Long, rigid, entangled polyolefin backbones generated by frontal polymerization form glassy polymers with high stiffness, high toughness and excellent creep suppression yet can be fully deconstructed into soluble, linear oligomers. Varying oligomer length and end-group chemistry enables their reuse as re-entangling building blocks that regenerate thermosets with thermal and mechanical properties that remain unchanged across generations. The strategy further extends to high-temperature fibre-reinforced composite matrices and additively manufactured structures, establishing chain entanglement as a design principle for durable, regenerable thermosets.

36 MATERIALS SCIENCE↗
DOE OSTI2022

A high-performance hydroxide exchange membrane enabled by Cu 2+ -crosslinked chitosan

We report ion exchange membranes are widely used to selectively transport ions in various electrochemical devices. Hydroxide exchange membranes (HEMs) are promising to couple with lower cost platinum-free electrocatalysts used in alkaline conditions, but are not stable enough in strong alkaline solutions. Herein, we present a Cu 2+ -crosslinked chitosan (chitosan-Cu) material as a stable and high-performance HEM. The Cu 2+ ions are coordinated with the amino and hydroxyl groups of chitosan to crosslink the chitosan chains, forming hexagonal nanochannels (similar to 1nm in diameter) that can accommodate water diffusion and facilitate fast ion transport, with a high hydroxide conductivity of 67 ms cm -1 at room temperature. The Cu 2+ coordination also enhances the mechanical strength of the membrane, reduces its permeability and, most importantly, improves its stability in alkaline solution (only 5% conductivity loss at 80 degrees C after 1,000 h). These advantages make chitosan-Cu an outstanding HEM, which we demonstrate in a direct methanol fuel cell that exhibits a high power density of 305 mWcm -2 . The design principle of the chitosan-Cu HEM, in which ion transport channels are generated in the polymer through metal-crosslinking of polar functional groups, could inspire the synthesis of many ion exchange membranes for ion transport, ion sieving, ion filtration and more.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Production of bio-based lactones as monomers for a circular polymer economy

To create a circular plastics economy, new polymers are being developed that can be chemically recycled. Circular polyesters are of particular interest and to this end, lactones are ideal monomers. Here, this Review examines catalytic routes to convert diols, hydroxy acids, and dicarboxylic acids to lactones, focusing on the development of scalable, atom-economic, and energy-efficient conversions of bio-derived feedstocks. Free energy analysis is used to inform process choices, such as reactor type, reaction phase, and use of solvent. Catalyst design principles are summarized for both direct (bio-substrate to lactone) and indirect (bio-substrate to intermediate to lactone) routes. Finally, we summarize literature that shows that many lactone precursors are readily accessible from various metabolic and chemo-catalytic pathways. Transitioning to bio-based monomers offers an opportunity to reduce reliance on fossil carbon resources, but requires advanced catalytic processes informed by mechanistic insights.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Effects of chemical alternation on damage accumulation in concentrated solid-solution alloys

Single-phase concentrated solid-solution alloys (SP-CSAs) have recently gained unprecedented attention due to their promising properties. To understand effects of alloying elements on irradiation-induced defect production, recombination and evolution, an integrated study of ion irradiation, ion beam analysis and atomistic simulations are carried out on a unique set of model crystals with increasing chemical complexity, from pure Ni to Ni 80 Fe 20 , Ni 50 Fe 50 , and Ni 80 Cr 20 binaries, and to a more complex Ni 40 Fe 40 Cr 20 alloy. Both experimental and simulation results suggest that the binary and ternary alloys exhibit higher radiation resistance than elemental Ni. The modeling work predicts that Ni 40 Fe 40 Cr 20 has the best radiation tolerance, with the number of surviving Frenkel pairs being factors of 2.0 and 1.4 lower than pure Ni and the 80:20 binary alloys, respectively. While the reduced defect mobility in SP-CSAs is identified as a general mechanism leading to slower growth of large defect clusters, the effect of specific alloying elements on suppression of damage accumulation is clearly demonstrated. This work suggests that concentrated solid-solution provides an effective way to enhance radiation tolerance by creating elemental alternation at the atomic level. The demonstrated chemical effects on defect dynamics may inspire new design principles of radiation-tolerant structural alloys for advanced energy systems.

36 MATERIALS SCIENCE↗
DOE OSTI2019

A compact tunable quadrupole lens for brighter and sharper ultra-fast electron diffraction imaging

In this article, we report our proof-of-principle design and experimental commissioning of a broadly tunable and low-cost transverse focusing lens system for MeV-energy electron beams. The lens system based on electromagnetic (EM) quadrupoles has been built as a part of the existing instrument for ultra-fast electron diffraction (UED) experiments at the Accelerator Test Facility II (ATF-II) at Brookhaven National Laboratory (BNL). We experimentally demonstrated the independent control of the size and divergence of the beam with the charge ranging from 1 to 13 pC. The charge density and divergence of the beam at the sample are the most important factors determining the quality of the Bragg-diffraction image (BDI). By applying the Robust Conjugate Directional Search (RCDS) algorithm for online optimization of the quadrupoles, the transverse beam size can be kept constant down to 75 µm from 1 to 13 pC. The charge density is nearly two orders of magnitude higher than the previously achieved value using a conventional solenoid. Using the BDI method we were able to extract the divergence of the beam in real-time and apply it to the emittance measurement for the first time. Our results agree well with simulations and with the traditional quadrupole scan method. The real-time divergence measurement opens the possibility of online optimization of the beam divergence (< 0.2 mrad) at the sample with the increased beam charge. This optimization is crucial for the future development of single-shot ultra-fast electron microscope (UEM). Finally, we demonstrated BDI with significant improvement, up to 3 times higher peak intensity and 2 times sharper Bragg-diffraction peaks at 13 pC. The charge is now limited by the laser power and increasing charge may improve the quality of BDI further. The capability we demonstrated here provides us with opportunities for new sciences using near-parallel, bright and ultrafast electron beams for single-shot imaging, to directly visualize the dynamics of defects and nanostructured materials, or even record molecular movie, which are impossible using present electron-beam technologies.

43 PARTICLE ACCELERATORS↗
DOE OSTI2025

Low-nickel cathode chemistry for sustainable and high-energy lithium-ion batteries

The transition to sustainable energy storage demands lithium-ion batteries with high energy density and reduced reliance on critical metals such as nickel (Ni), yet current strategies to increase capacity have largely depended on raising Ni content, leading to escalating supply risks, rising costs and sustainability concerns. More critically, Ni-rich cathodes suffer from rapid electrochemical degradation driven by structural instability, creating an insurmountable trade-off between capacity and cycle life. Here, in this study, we introduce a low-Ni chemistry cathode, Li(Li 0.05 Ni 0.57 Mn 0.31 Co 0.07 )O 2 , with a radial phase integration design that overcomes these limitations, enabling a remarkable Ni usage reduction (Ni < 0.6) while demonstrating high capacity (215 mAh g −1 ) and markedly improved cyclability (~97% retention over 400 cycles) compared to conventional high-Ni cathodes (Ni = 0.8). Advanced X-ray and electron microscopy analyses reveal that the designed cathode exhibits a highly reversible oxygen anionic redox, benefiting from a structurally stable surface and minimizing irreversible phase transitions. Moreover, the integrated structure substantially mitigates lattice strain and improves mechanical stability even under harsh conditions. In conclusion, this advance offers a general design principle for developing next-generation cathodes that combine resource efficiency with long-term electrochemical reliability.

36 MATERIALS SCIENCE↗