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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 937 records · Page 52
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Highly Conjugated Porphyrin Arrays Enable Optical Resolution of Ferromagnetic and Antiferromagnetic Aligned States of the Triplet Exciton and an Incorporated Stable Radical

Well-defined photogenerated molecular spin systems have potential utility in spintronics and quantum information science (QIS). Because molecular magnetic, optical, and electronic properties can be controlled by design, diverse spin systems can be prepared at modest temperatures. Photogenerated molecular spin systems often involve states prepared from the interaction of excitons and charges. Resolving the nature of electron spin alignment in photogenerated spin states described by the coupling of a triplet exciton and a stable radical commonly relies on EPR spectroscopy. Here, we describe ethyne-bridged (porphinato)metal ( PM n ) oligomers that incorporate a macrocycle-bound Cu(II) radical center. Upon photoexcitation of such PM n arrays, a singdoublet ( 2 S 1 ) state is formed; ultrafast internal conversion (IC) then produces a tripdoublet ( 2 T 1 ) state, which undergoes intersystem crossing (ISC) to produce a tripquartet ( 4 T 1 ) state, before relaxation to the ground state ( 2 S 0 ). These highly conjugated Cu(II) radical-containing PMn arrays enable direct observation of copper porphyrin 2 T 1 → 4 T 1 ISC dynamics from the biexponential decay of the near-infrared (NIR) 2,4 T 1 → 2,4 T n transient absorption manifold. Multireference n-electron valence perturbation theory (NEVPT2) computations illuminate how PM n electronic structure controls the relaxation dynamics of these long-lived (>10 ns) electronically excited multiplet states. These studies show that highly conjugated and polarizable porphyrin arrays incorporating stable spin centers provide rare π-delocalized systems where the ferromagnetic and antiferromagnetic alignment between a triplet exciton and a stable radical are both spectrally resolved and addressable using transient optical spectroscopy at wavelengths exceeding 1 μm, providing new opportunities to QIS.

14 SOLAR ENERGY↗
NASA NTRS1991

The control of flexible structure vibrations using a cantilevered adaptive truss

Analytical and experimental procedures and design tools are presented for the control of flexible structure vibrations using a cantilevered adaptive truss. Simulated and experimental data are examined for three types of structures: a slender beam, a single curved beam, and two curved beams. The adaptive truss is shown to produce a 6,000-percent increase in damping, demonstrating its potential in vibration control. Good agreement is obtained between the simulated and experimental data, thus validating the modeling methods.

Wynn, Robert H., Jr.↗
DOE OSTI2020

Bottom-up Assembly of Nanoporous Graphene with Emergent Electronic States

The incorporation of nanoscale pores into a sheet of graphene allows it to switch from an impermeable semimetal to a semiconducting nanosieve. Nanoporous graphenes are desirable for applications ranging from high-performance semiconductor device channels to atomically thin molecular sieve membranes, and their performance is highly dependent on the periodicity and reproducibility of pores at the atomic level. Achieving precise nanopore topologies in graphene using top-down lithographic approaches has proven to be challenging due to poor structural control at the atomic level. Alternatively, atomically precise nanometer-sized pores can be fabricated via lateral fusion of bottom-up synthesized graphene nanoribbons. This technique, however, typically requires an additional high temperature cross-coupling step following the nanoribbon formation that inherently yields poor lateral conjugation, resulting in 2D materials that are weakly connected both mechanically and electronically. Here, we demonstrate a novel bottom-up approach for forming fully conjugated nanoporous graphene through a single, mild annealing step following the initial polymer formation. We find emergent interface-localized electronic states within the bulk band gap of the graphene nanoribbon that hybridize to yield a dispersive two-dimensional low-energy band of states. We show that this low-energy band can be rationalized in terms of edge states of the constituent single-strand nanoribbons. The localization of these 2D states around pores makes this material particularly attractive for applications requiring electronically sensitive molecular sieves.

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

Directed Synthesis of Gold Nanoparticle Superstructures Using Self-Assembling Peptoids Containing Metal-Bonding N-Heterocyclic Carbenes

N-Heterocyclic carbene (NHC) ligands, with strong metal-binding affinity, offer a robust platform for constructing organic–inorganic nanohybrids with high stability and tunable properties. However, achieving precise structural control in a simple manner remains challenging. Here, we report a one-pot synthesis of nanohybrids using self-assembling peptoids functionalized with histidine-2-ylidene, which simultaneously enable peptoid assembly and NHC–metal binding. Histidine-2-ylidene-functionalized peptoids were designed to self-assemble and provide NHC binding sites, while AuNPs served as the inorganic component due to NHCs’ strong affinity for gold surfaces. The resulting peptoid-NHC@AuNPs form well-defined vesicles that are characterized by UV–vis spectroscopy, X-ray photoelectron spectroscopy, and electron microscopy. Importantly, the vesicle size and morphology can be tuned via the peptoid sequence or environmental conditions. Further experiments highlight the crucial role of the NHC sites in the formation and stabilization of these nanohybrids. This modular strategy offers a versatile route to fabricating functional NHC-based nanohybrids for potential applications in sensing.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Ionic Dopant-Induced Ordering Enhances the Thermoelectric Properties of a Polythiophene-Based Block Copolymer

Conjugated polymer-based block copolymers (CP-BCPs) are an unexplored class of materials for organic thermoelectrics. In this study, the authors report on the electronic conductivity (σ) and Seebeck coefficient (α) of a newly synthesized CP-BCP, poly(3-hexylthiophene)-block-poly (oligo-oxyethylene methacrylate) (P3HT-b-POEM), upon solution co-processing with lithium bis(trifluoromethanesulfonyl)imide (LiTFSI), and subsequently vapor-doping with a molecular dopant, 2,3,5,6-tetrafluoro-7,7,8,8-tetracyanoquinodimethane (F4TCNQ). It is found that the addition of the hydrophilic block POEM greatly enhances the processability of P3HT, enabling homogeneous solution-mixing with LiTFSI. Notably, interactions between P3HT-b-POEM with ionic species significantly improve molecular order and unexpectedly cause electrical oxidizing doping of P3HT block both in solution and solid-states, a phenomenon that has not been previously observed in Li-salt containing P3HT. Vapor doping of P3HT-b-POEM-LiTFSI thin films with F4TCNQ further enhances σ and yields a thermoelectric power factor PF = α 2 σ of 13.0 μW m -1 K -2 , which is more than 20 times higher than salt-free P3HT-b-POEM sample. Through modeling thermoelectric behaviors of P3HT-b-POEM with the Kang-Snyder transport model, the improvement in PF is attributed to higher electronic charge mobility originating from the enhanced molecular ordering of P3HT. The results demonstrate that solution co-processing CP-BCPs with a salt is a powerful method to control structure and performance of organic thermoelectric materials.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Electrostatic Superlattices Beyond 1:1 Stoichiometry

ABSTRACT Exotic nanoparticle superstructures can be accessed by harnessing nanoparticle softness and charge regulation, features often viewed as obstacles to structural control. Here, we show that regulated charge mismatch in polymer‐grafted nanoparticles enables the assembly of high‐stoichiometry cubic superlattices. By co‐tuning grafting density, particle size, and bulk composition, we realize ionic‐lattice analogues, such as and , as well as single‐component and superlattices without atomic counterparts. The superlattice has recently been identified theoretically as a photonic band‐gap lattice. These phases emerge from a 1:1 “parent” lattice when local charge neutrality cannot be satisfied, driving either progressive interstitial filling or reorganization into a larger basis. For instance, the systematic occupation of ZnS tetrahedral sites yields , while ligand‐swapping symmetry breaking converts CsCl into . Upon heating, the assemblies exhibit reversible lattice contraction and pronounced negative thermal expansion. Furthermore, the energetic penalty for defects increases with nanoparticle size, facilitating the scalable production of high‐quality, open superlattices for photonic applications.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Defect Chemistry in High‐Voltage Cathode Materials for Lithium‐Ion Batteries

High-voltage cathodes (HVCs) have emerged as a paramount role for the next-generation high-energy-density lithium-ion batteries (LIBs). However, the pursuit of HVCs comes with inherent challenges related to defective structures, which significantly impact the electrochemical performance of LIBs. The current obstacle lies in the lack of a comprehensive understanding of defects and their precise effects. This perspective aims to provide insights into defect chemistry for governing HVCs. The classifications, formation mechanisms, and evolution of defects are outlined to explore the intricate relationship between defects and electrochemical behavior. The pressing need for cutting-edge characterization techniques that comprehensively investigate defects across various temporal and spatial scales is emphasized. Building on these fundamental understandings, engineering strategies such as composition tailoring, morphology design, interface modification, and structural control to mitigate or utilize defects are thoroughly discussed for enhanced HVCs performance. Furthermore, these insights are expected to provide vital guidelines for developing high-performance HVCs for next-generation high-energy lithium-ion batteries.

cross-scale characterization↗
DOE OSTI2022

Nanoscale Mapping and Defect-Assisted Manipulation of Surface Plasmon Resonances in 2D Bi 2 Te 3 /Sb 2 Te 3 In-Plane Heterostructures

Here, the Bi 2 Te 3 /Sb 2 Te 3 in-plane heterostructure is reported as a low-dimensional tunable chalcogenide well suited as plasmonic building block for the visible-UV spectral range. Electron-driven plasmon excitations of low-dimensional Bi 2 Te 3 /Sb 2 Te 3 are investigated by monochromated electron energy loss spectroscopy spectrum imaging. To resolve the nanoscale spatial distribution of various local plasmonic resonances, singular value decomposition is used to disentangle the spectral data and identify the individual spectral contributions of various corner, edge, and face modes. Furthermore, defect-plasmon interactions are investigated both for nanoscale intrinsic and thermally induced extrinsic polygonal defects (in situ sublimation). Signature of defect-induced red shift ranging from a several hundreds of millielectronvolts to a few electronvolts, broadening of various plasmon response, together with selective enhancement and significant variations in their intensity are detected. This study highlights the presence of a heterointerface and identifies defects as physical tuning pathways to modulate the plasmonic response over a broad spectral range. Finally, the experimental observations are compared qualitatively and validated with numerical simulations using the electron-driven discrete dipole approximation. Low-dimensional Bi 2 Te 3 /Sb 2 Te 3 as a less explored plasmonic system holds great promises as emerging platform for integrated plasmonics. Furthermore, introducing controlled structural defects can open the door for nanoengineering of plasmonic properties in such systems.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Enhancement of Magneto‐Mechanical Actuation of Micropillar Arrays by Anisotropic Stress Distribution

Abstract Magnetically active shape‐reconfigurable microarrays undergo programmed actuation according to the arrangement of magnetic dipoles within the structures, achieving complex twisting and bending deformations. Cylindrical micropillars have been widely used to date, whose circular cross‐sections lead to identical actuation regardless of the actuating direction. In this study, micropillars with triangular or rectangular cross‐sections are designed and fabricated to introduce preferential actuation directions and explore the limits of their actuation. Using such structures, controlled liquid wetting is demonstrated on micropillar surfaces. Liquid droplets pinned on magnetic micropillar arrays undergo directional spreading when the pillars are actuated as depinning of the droplets is enabled only in certain directions. The enhanced deformation due to direction dependent magneto‐mechanical actuation suggests that micropillar arrays can be fundamentally tailored to possess application specific responses and opens up opportunities to exploit more complex designs such as micropillars with polygonal cross sections. Such tunable wetting of liquids on microarray surfaces has potential to improve printing technologies via contactless reconfiguration of stamp geometry by magnetic field manipulation.

Park, Jeong Eun↗
DOE OSTI2022

Mesocrystalline Ordering and Phase Transformation of Iron Oxide Biominerals in the Ultrahard Teeth of Cryptochiton stelleri

Biological organisms naturally synthesize complex, hierarchical, multifunctional materials through mineralization processes at ambient conditions and under physiological pH. One such example is the ultrahard and wear-resistant radular teeth found in mollusks, which are used to scape against the rock to feed on algae. Herein, the biologically controlled structural development of the hard, outer magnetite-containing shell of the chitin teeth is revealed. Specifically, the formation of a series of mesocrystalline iron oxide phases, templated by chitin-binding proteins, is identified. The initial domains, consisting of ferrihydrite mesocrystals with a spherulite-like morphology, undergo a solid-state phase transformation to form magnetite while maintaining mesocrystallinity, likely via a shear-induced solid-state reaction, without any noticeable architectural changes. Subsequent growth via Ostwald ripening leads to nearly single-crystalline rod-like elements. In addition, an interpenetrating organic matrix is identified that, at early stages of tooth development, potentially contains iron-binding proteins that guide the self-assembly of the mesocrystalline mineral and influence the preferred orientation of the later-formed magnetite nanorods, which ultimately determines the mechanical behavior of the mature chiton teeth.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Properties of Low Tc AlMn TES

Low Tc AlMn transition-edge sensors (TESs) have been developed as sensitive thermometers for the Q-Array, which will use superconducting targets to measure the coherent elastic neutrino nucleus scattering spectrum in the RICOCHET experiment. The TESs are made of manganese-doped aluminum with a titanium and gold antioxidation layer. A prototype TES thermometer consists of two TESs in parallel, an input gold pad in metallic contact with the TESs and an output gold pad and gold thermal link meanders, which are each designed to control the flow of heat through the TESs. We have fabricated and measured low TC AlMn TES chips with or without thermal flow control structures. We present TC measurements of the TESs after the initial fabrication and further TC tuning by re-heating and summarize the thermal property studies of the prototype TES thermometer by measuring I-V curves and complex impedance.

Coherent elastic neutrino nucleus scattering, Cryo↗
DOE OSTI2019

Effect of Interface Structure on the Hydrophobicity, Mechanical and Optical Properties of HfO2/Mo/HfO2 Multilayer Films

We report on the super-hydrophobicity and tunable and optical and mechanical properties of transparent HfO2(50 nm)/Mo(20 nm)/HfO2(50 nm) multilayer films facilitated by engineering the ceramic-metal interface microstructure. A comparative study of nano-columnar and glassy (dense) structured HfO2/Mo/HfO2 multilayer films demonstrate the remarkable effect of interface structure on their hydrophobicity and mechanical properties. The nano-columnar structured multilayer films exhibit the dominance over the glassy structured stack in terms of their enhanced characteristics, namely the mechanical characteristics, anti-reflection behavior, visible transmittance, and hydrophobicity. While hydrophobicity is derived from the combined effect of hierarchical surface roughness and nano-columnar structure of the top and bottom Hf-oxide ceramic layers, the enhanced mechanical response is derived from the columnar structure of Mo metallic interlayer vertically aligned with overall multilayer stack. The combination of super-hydrophobicity and enhanced mechanical properties of optically transparent HfO2/Mo/HfO2 multilayer films through HfO2-Mo interface structure control as demonstrated in this work may provide a pathway to further tune the efficiency and in the optimization of architectures for energy-saving applications.

EFFICIENT GLASS WINDOWS, ELECTRICAL-PROPERTIES, TH↗
DOE OSTI2020

A spatial-statistical investigation of surface expressions associated with cyclic steaming in the Midway-Sunset Oil Field, California

In the Midway Sunset Oil Field in Central California, operators inject steam into the shallow diatomite formation to enhance heavy oil recovery through imbibition, wettability alteration, and viscosity reduction, among other mechanisms. The injected steam, however, does not always remain in the reservoir or return through the wells. In two zones in the study area, the steam comes out at the surface, creating sinkholes, seeps, and steam outlets. These phenomena, called “surface expressions,” pose safety and environmental hazards. Even though these surface expressions are a widespread problem in Central California, they are not well documented and understood. Possible causes of the surface expressions include: high injection pressure, structurally controlled flow patterns, leakage of steam through old improperly abandoned wells, high injection volumes, or flow along naturally occurring faults, among other possible factors. This work examines attributes of the zones with surface expressions in order to determine factors that may contribute to their occurrence. Spatial statistical analysis using logistic regression, random forests, and classification trees is used to explore the relationship between the surface expressions and geological and production-related attributes. The results point to a significant spatial correlation between the surface expressions and two predictors: concentration of plugged wells and geologic seal thickness. The results guide follow-up studies to further investigate the role of well abandonment and seal thickness in the occurrence of surface expressions.

02 PETROLEUM↗
DOE OSTI2026

Suppressing CO formation in low-temperature methanol steam reforming via Ce-modified CuZnGa layered oxide catalysts

Cu-based layered double hydroxides (LDHs) are widely recognized as effective catalysts for low-temperature methanol steam reforming, yet achieving high hydrogen productivity together with near-complete suppression of CO formation remains challenging. Here, we report the synthesis and evaluation of a series of CuZnGa LDH-derived catalysts and Ce-modified analogues prepared via an aqueous miscible organic method, which enables high metal dispersion and precise structural control. The optimized CuZnGa catalyst exhibits a hydrogen production rate of 16.9 µmol H 2 ·g cat −1 ·s −1 at 180 °C with an H 2 /CO ratio exceeding 3500, outperforming many state-of-the-art low-temperature systems. Importantly, the incorporation of small amounts of Ce further suppresses CO formation while maintaining high hydrogen productivity. Combined spectroscopic characterization and density functional theory calculations reveal that Ce is incorporated into the LDH lattice by substituting Ga 3+ sites up to a critical threshold, beyond which highly dispersed CeO x species are formed. These species provide mobile lattice oxygen that participates in a Mars-van Krevelen-type pathway, selectively oxidizing CO and suppressing the reverse water-gas shift reaction. This study establishes a clear relationship between Ce speciation, oxygen mobility, and catalytic selectivity in LDH-derived systems. The resulting catalysts demonstrate the potential of interface-engineered Cu-based materials for efficient low-temperature hydrogen production with minimal CO contamination.

09 BIOMASS FUELS↗
DOE OSTI2021

Meso-scale modelling of compressive fracture in concrete with irregularly shaped aggregates

This paper presents a meso-scale modelling framework to investigate the fracture process in concrete subjected to uniaxial and biaxial compression accounting for its mesostructural characteristics. 3D mesostructure of concrete consisting of coarse aggregates, mortar and interfacial transition zone between them was developed using an in-house code based on the Voronoi tessellation and splining method, which enables to generate the realistic-look aggregates with controllable structural features such as content, location, size and shape. Based on the generated 3D mesostructure, the concrete damage plasticity approach was employed to simulate the compressive fracture behaviour of concrete in terms of crack morphology and stress-strain response against the shape parameters of aggregate. Results indicate that the shape of aggregate has a negligible effect on compressive strength of concrete, which is highly associated with the random location and size distribution of aggregate. The aggregate irregularity has a significant influence on crack initiation and growth of concrete.

36 MATERIALS SCIENCE↗
DOE OSTI2018

A sensitivity analysis of the columnar-to-equiaxed transition for Ni-based superalloys in electron beam additive manufacturing

Solidification conditions experienced during Selective-Electron Beam Melting (S-EBM) of Nickel-Base superalloys generally lead to epitaxial grain growth from previous layers, resulting in highly textured columnar grain structures, and consequently, highly anisotropic mechanical properties. However, in recent work, researchers have been able to produce equiaxed grain structures by changing the scan strategy to influence the solidification conditions, thereby obtaining isotropic properties. The competition between columnar and equiaxed grain formation is governed by both the local thermal conditions and alloy thermodynamics. The above examples demonstrate successful manipulation of the thermal conditions through changes in process parameters. However, there is no guarantee that process conditions that encourage the formation of equiaxed grains for a given alloy will coincide with the production of defect free material. The goal of this work is therefore to understand the influence of alloy composition on the columnar-to-equiaxed transition (CET) so that alloys may be designed such that grain structure control is accessible to a wider range of S-EBM process conditions. A CET model originally developed by Hunt and extended by Gäumann was used to relate processing conditions to resulting microstructure. A sensitivity analysis of the CET model was performed using the Element Effects Methods. Furthermore, the results lead to a comparison of the relative effects of various alloying additions on the CET, as well as an assessment of other model parameters, including, most significantly, the nucleation density of equiaxed grains.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Spark plasma sintering (SPS) densified U 3 Si 2 pellets: Microstructure control and enhanced mechanical and oxidation properties

Dense U 3 Si 2 pellets with controlled grain structure and enhanced thermal-mechanical and oxidation properties are synthesized with spark plasma sintering (SPS). Microstructure and phase composition of the SPS densified pellets are characterized systematically using SEM, EDS, and XRD. Thermal-mechanical properties and oxidation behavior of the sintered silicide fuel pellets are analyzed by laser flash, indentation, and dynamic thermogravimetric analysis. Dense U 3 Si 2 pellets are consolidated by combining high energy ball milling and rapid sintering by SPS, and the microstructure structures are controlled from micron-sized (~5.7 μm grain size) for conventional silicide to a nanocrystalline matrix with an average grain size of ~280 nm. A dominant phase of distorted U 3 Si 2 was identified with lattice expansion due to residual thermal stress upon SPS consolidation and rapid cooling processes. Both micron-sized and nano-sized pellets show exceptional thermal transport properties, consistent with monolithic silicides reported in literature. The SPS-densified pellets possess simultaneously high hardness and fracture toughness. The SPS-densified silicide pellets also demonstrate exceptional oxidation performance with extended onset oxidation temperature above 500 °C and reduced oxidation kinetics, particularly for nano-sized pellets. A strong strain effect was proposed in which compressive stress in nano-sized pellets enhances the oxidation resistance of silicide fuels, as evidenced by the degradation of oxidation performance upon strain relaxation by isothermal annealing. The correlation among the sintering process – microstructure control – physical properties and fuel behavior is established. A new concept of strain engineering is proposed further properties optimization, enabling the development of potential oxidation and corrosion-resistant silicides with extended performance, the key technological challenge of U 3 Si 2 as the leading concept of accident tolerant fuels.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗