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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 1,369 records · Page 76
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Fused Deposition Modeling Additive Manufacturing of Carbonized Structures via Waste-Enhanced Filaments

This report details the development, characterization, and use of coal-enhanced composite materials in additive manufacturing applications. High coal loading formulations—containing up to 70 wt.% coal—were successfully extruded and processed using commercially available 3D printers. Extensive experimental testing was conducted to assess the mechanical, thermal, and microstructural properties of the composites. In parallel, multi-scale computational modeling was employed to elucidate atomistic interactions and evaluate the effects of printing-induced defects on structural performance. Large-scale printability trials demonstrated the feasibility of fabricating complex components for tooling and construction applications, including wind turbine blade molds and modular wall sections. Techno-economic analyses demonstrated the cost-effectiveness and scalability of coal-enhanced composites for large-scale additive manufacturing applications such as wind turbine blade tooling.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2015

Molecular-dynamics analysis of mobile helium cluster reactions near surfaces of plasma-exposed tungsten

We report the results of a systematic atomic-scale analysis of the reactions of small mobile helium clusters (He{sub n}, 4 ≤ n ≤ 7) near low-Miller-index tungsten (W) surfaces, aiming at a fundamental understanding of the near-surface dynamics of helium-carrying species in plasma-exposed tungsten. These small mobile helium clusters are attracted to the surface and migrate to the surface by Fickian diffusion and drift due to the thermodynamic driving force for surface segregation. As the clusters migrate toward the surface, trap mutation (TM) and cluster dissociation reactions are activated at rates higher than in the bulk. TM produces W adatoms and immobile complexes of helium clusters surrounding W vacancies located within the lattice planes at a short distance from the surface. These reactions are identified and characterized in detail based on the analysis of a large number of molecular-dynamics trajectories for each such mobile cluster near W(100), W(110), and W(111) surfaces. TM is found to be the dominant cluster reaction for all cluster and surface combinations, except for the He{sub 4} and He{sub 5} clusters near W(100) where cluster partial dissociation following TM dominates. We find that there exists a critical cluster size, n = 4 near W(100) and W(111) and n = 5 near W(110), beyond which the formation of multiple W adatoms and vacancies in the TM reactions is observed. The identified cluster reactions are responsible for important structural, morphological, and compositional features in the plasma-exposed tungsten, including surface adatom populations, near-surface immobile helium-vacancy complexes, and retained helium content, which are expected to influence the amount of hydrogen re-cycling and tritium retention in fusion tokamaks.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Compositional effects on cure kinetics, mechanical properties and printability of dual-cure epoxy/acrylate resins for DIW additive manufacturing

Interest in 3D printing of thermoset resins has increased significantly in recent years. One approach to additive manufacturing of thermoset resins is printing dual-cure resins with direct ink write (DIW). Dual-cure resins are multi-component resins which employ an in situ curable constituent to enable net-shape fabrication while a second constituent and cure mechanism contribute to the final mechanical properties of the printed materials. In this work, the cure kinetics, green strength, printability, and print fidelity of dual-cure epoxy/acrylate thermoset resins are investigated. Resin properties are evaluated as a function of acrylate concentration and in situ UV exposure conditions. The acrylate cure kinetics are probed using photo-differential scanning calorimetry and the impacts of resin composition and UV cure profile on the acrylate extent of conversion are presented. Continuous and pulsed UV cure profiles are shown to affect total conversion due to variances in radical efficiency at different UV intensities and acrylate concentrations. The effects of acrylate concentration on the kinetics of the epoxy thermal cure and the final mechanical properties are also investigated using dynamic mechanical analysis and three-point bend measurements. The glass transition temperature is dependent on formulation, with increasing acrylate content decreasing the T g . However, the room temperature shear moduli, flexural moduli, strength, strain-to-failure, and toughness values are relatively independent of resin composition. The similarity of the final properties allows for greater flexibility in resin formulation and in situ cure parameters, which can enable the printing of complex parts that require high green strength. We found that the in situ UV print intensities and exposure profiles that are necessary to achieve the best print quality are not, in most cases, the conditions that maximize conversion of the acrylate network. Lastly, this highlights the importance of developing optimized resin compositions which enable complete cure of the acrylate network by promoting acrylate dark cure or thermal cure.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Atomically resolved force microscopy at room temperature

Atomic force microscopy (AFM) can now not only image individual atoms but also construct atom letters using atom manipulation method even at room temperature (RT). Therefore, the AFM is the second generation atomic tool following the scanning tunneling microscopy (STM). However the AFM can image even insulating atoms, and also directly measure/map the atomic force and potential at the atomic scale. Noting these advantages, we have been developing a bottom-up nanostructuring system at RT based on the AFM. It can identify chemical species of individual atoms and then manipulate selected atom species to the predesigned site one-by-one to assemble complex nanostructures consisted of multi atom species at RT. Here we introduce our results toward atom-by-atom assembly of composite nanostructures based on the AFM at RT including the latest result on atom gating of nano-space for atom-by-atom creation of atom clusters at RT for semiconductor surfaces.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Mechanical behavior of a composite interface: Calcium-silicate-hydrates

The generalized stacking fault (GSF) is a conceptual procedure historically used to assess shear behavior of defect-free crystalline structures through molecular dynamics or density functional theory simulations. We apply the GSF technique to the spatially and chemically complex quasi-layered structure of calcium-silicate-hydrates (C-S-H), the fundamental nanoscale binder within cementitious materials. A failure plane is enforced to calculate the shear traction-displacement response along a composite interface containing highly confined water molecules, hydroxyl groups, and calcium ions. GSF simulations are compared with affine (homogeneous) shear simulations, which allow strain to localize naturally in response to the local atomic environment. Comparison of strength and deformation behavior for the two loading methods shows the composite interface controls bulk shear deformation. Both models indicate the maximum shear strength of C-S-H exhibits a normal-stress dependency typical of cohesive-frictional materials. These findings suggest the applicability of GSF techniques to inhomogeneous structures and bonding environments, including other layered systems such as biological materials containing organic and inorganic interfaces.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Templated synthesis of metal nanorods in silica nanotubes

A method of preparing a metal nanorod. The method includes seeding a metal nanoparticle within the lumen of a nanotube, and growing a metal nanorod from the seeded metal nanoparticle to form a metal nanorod-nanotube composite. In some cases, the nanotube includes metal binding ligands attached to the inner surface. Growing of the metal nanorod includes incubating the seeded nanotube in a solution that includes: a metal source for the metal in the metal nanorod, the metal source including an ion of the metal; a coordinating ligand that forms a stable complex with the metal ion; a reducing agent for reducing the metal ion, and a capping agent that stabilizes atomic monomers of the metal. Compositions derived from the method are also provided.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Multi-principal element grain boundaries: Stabilizing nanocrystalline grains with thick amorphous complexions

Amorphous complexions have recently been demonstrated to simultaneously enhance the ductility and stability of certain nanocrystalline alloys. In this study, three quinary alloys (Cu–Zr–Hf–Mo–Nb, Cu–Zr–Hf–Nb–Ti, and Cu–Zr–Hf–Mo–W) are studied to test the hypothesis that increasing the chemical complexity of the grain boundaries will result in thicker amorphous complexions and further stabilize a nanocrystalline microstructure. Significant boundary segregation of Zr, Nb, and Ti is observed in the Cu–Zr–Hf–Nb–Ti alloy, which creates a quaternary interfacial composition that limits average grain size to 63 nm even after 1 week at ~ 97% of the melting temperature. This high level of thermal stability is attributed to the complex grain boundary chemistry and amorphous structure resulting from multi-component segregation. Furthermore, high-resolution transmission electron microscopy reveals that the increased chemical complexity of the grain boundary region in the Cu–Zr–Hf–Nb–Ti alloy results in an average amorphous complexion thickness of 2.44 nm, approximately 44% and 32% thicker than amorphous complexions previously observed in Cu–Zr and Cu–Zr–Hf alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Metal Complex Molecular Solids Showing Band-like Transport Driven by In Situ Ligand Exchange

Transition-metal complexes exhibit excellent charge transport properties in solid films, rendering them promising for application in modern electronics. Although the charge transport mechanism of metal complex solids with multiple redox states is considered to be governed by self-exchange hole hopping, the effect of additives, such as Lewis bases, has not been identified. Herein, we describe the effect of 4- tert -butylpyridine (TBP) on the charge transport mechanism and film properties of [Cu(dmbpy) 2 ] 2 + / + (dmbpy = 6,6'-dimethyl-2,2'-bipyridine)-based molecular solids. The formation of [Cu(TBP) 4 ] 2 + , excess TBP, and free dmbpy from the ligand-exchange reaction between [Cu(dmbpy) 2 ] 2 + and TBP increases the film conductivity and changes the transport mechanism from hopping to band-like transport through a combination of chemical composition, film morphology, and crystallographic changes. In conclusion, these findings advance our understanding of the fundamental properties of molecular metal complex solids and enable optoelectronic applications.

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

Formation of the Francisella tularensis Biofilm is Affected by Cell Surface Glycosylation, Growth Medium, and a Glucan Exopolysaccharide

Abstract Biofilms are matrix-associated communities that enable bacteria to colonise environments unsuitable for free-living bacteria. The facultative intracellular pathogen Francisella tularensis can persist in water, amoebae, and arthropods, as well as within mammalian macrophages. F . tularensis Types A and B form poor biofilms, but F . tularensis mutants lacking lipopolysaccharide O-antigen, O-antigen capsule, and capsule-like complex formed up to 15-fold more biofilm than fully glycosylated cells. The Type B live vaccine strain was also 50% less capable of initiating surface attachment than mutants deficient in O-antigen and capsule-like complex. However, the growth medium of all strains tested also influenced the formation of biofilm, which contained a novel exopolysaccharide consisting of an amylose-like glucan. In addition, the surface polysaccharide composition of the bacterium affected the protein:DNA:polysaccharide composition of the biofilm matrix. In contrast, F . novicida attached to surfaces more efficiently and made a more robust biofilm than Type A or B strains, but loss of O-antigen or capsule-like complex did not significantly affect F . novicida biofilm formation. These results indicated that suppression of surface polysaccharides may promote biofilm formation by F . tularensis Types A and B. Whether biofilm formation enhances survival of F . tularensis in aquatic or other environmental niches has yet to be determined.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2018

Understanding Composition, Formation, and Aging of Organic Aerosols in Wildfire Emissions via Combined Mountain Top and Airborne Measurements

Wildfires are an important source of global aerosols that have pronounced impacts on regional air quality and global climate. A major component of wildfire emissions is organic, including primary organic aerosols (POA) and large amounts of gases that can be oxidized to form secondary organic aerosols (SOA). The environmental impacts of wildfire emissions are strongly correlated with the chemical, optical, and microphysical properties of biomass-burning organic aerosols (BBOA), which are dependent, in a complex manner, on combustion and atmospheric aging processes. Here we discuss results from recent field and laboratory studies aimed at understanding the chemical composition, formation, and evolution of BBOA in wildfire emissions. Comprehensive analysis of a large number of fresh and aged (up to days of aging) fire plumes originating in the Pacific Northwest region of the United States reveals that the enhancement of BBOA mass concentrations relative to the enhancement of the sum of CO and CO2 in wildfire smokes is primarily driven by combustion efficiency, whereas the composition and properties of the BBOA are strongly influenced by atmospheric oxidation and other aging processes. These results shed light on organic aerosol formation and transformation in biomass burning emissions.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2013

Functional composites of plasmas and metamaterials: Flexible waveguides, and variable attenuators with controllable phase shift

Numerical predictions and experimental results in this study verify that plasmas with negative permittivity work as functional media for electromagnetic waves and that their composites with metallic metamaterials show further extraordinary properties. Chain structures of individual plasmas with negative permittivity, forming a straight line and a L-shaped bent line, serve flexible waveguides via coupling structures of localized surface waves standing around each plasma. Further progresses as wave controllers are achievable in an array of the composites of plasmas and micro metallic resonators; functions of phase shifters and attenuators are individually controlled, with rotation of working points on the complex refractive index plane by varying gas conditions and permeability modulation. Such proposed sets of flexible combination will lead to advanced scientific products with novel functions.

36 MATERIALS SCIENCE↗
DOE OSTI2023

DIPS-Plus: The enhanced database of interacting protein structures for interface prediction

Abstract In this work, we expand on a dataset recently introduced for protein interface prediction (PIP), the Database of Interacting Protein Structures (DIPS), to present DIPS-Plus, an enhanced, feature-rich dataset of 42,112 complexes for machine learning of protein interfaces. While the original DIPS dataset contains only the Cartesian coordinates for atoms contained in the protein complex along with their types, DIPS-Plus contains multiple residue-level features including surface proximities, half-sphere amino acid compositions, and new profile hidden Markov model (HMM)-based sequence features for each amino acid, providing researchers a curated feature bank for training protein interface prediction methods. We demonstrate through rigorous benchmarks that training an existing state-of-the-art (SOTA) model for PIP on DIPS-Plus yields new SOTA results, surpassing the performance of some of the latest models trained on residue-level and atom-level encodings of protein complexes to date.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2015

Prediction of a New Phase of Cu x S near Stoichiometric Composition

Cu 2 S is known to be a promising solar absorber material due to its suitable band gap and the abundance of its constituent elements. Cu 2 S is known to have complex phase structures depending on the concentration of Cu vacancies. Its instability of phases is due to favorable formation of Cu vacancies and the mobility of Cu atoms within the crystal. Understanding its phase structures is of crucial important for its application as solar absorber material. In this paper, we have predicted a new crystal phase of copper sulfide (Cu x S) around chemical composition of x = 1.98 by utilizing crystal database search and density functional theory. We have shown that this new crystal phase of Cu x S is more favorable than low chalcocite structure even at stoichiometric composition of x = 2 . However, Cu vacancy formation probability was found to be higher in this new phase than the low chalcocite structure.

Khatri, Prashant↗
DOE OSTI2025

Choline Chloride-Based Water-in-Salt Electrolyte for Efficient Iron Electrodeposition

Electrochemical production of iron is a promising low-cost and modular approach to replace the traditional blast furnace. Aqueous electrolytes for iron electrolysis are advantageous as they can be operated at near-ambient temperatures, but they suffer from inefficiencies due to the parasitic hydrogen evolution reaction. In this work, we identify a new water-in-salt electrolyte (WiSE) based on choline chloride (ChCl) for high coulombic efficiency (>85%) iron deposition. Electrochemical analysis of the partial current densities of iron plating and hydrogen co-evolution revealed that, at optimal WiSE compositions, water reduction is kinetically suppressed resulting in an increase in the Fe plating efficiency. Decreased coordination of water and increased coordination of choline’s alcohol group with the Fe 2+ ion were observed through 1 H NMR providing evidence that water reduction is kinetically suppressed in WiSE. Additionally, Raman spectroscopy revealed that complexation effects (with Cl – ) reduce Fe 2+ diffusion coefficients and corresponding limiting currents as the ChCl concentration is increased. This results in an optimal WiSE composition (4 M ChCl + 1 M FeCl 2 ) that provides kinetic suppression of HER but also low transport resistance to Fe plating yielding 85% coulombic efficiency at high current densities.

Sinclair, Nicholas Scott [Case Western Reserve Uni↗
DOE OSTI2015

Single-Phase Filamentary Cellular Breakdown Via Laser-Induced Solute Segregation

Nanosecond melting and quenching of materials provides a pathway to novel structures with unusual properties. Impurity-rich silicon processed using nanosecond-pulsed-laser-melting is known to produce nanoscale features in a process referred to as “cellular breakdown” due to destabilization of the planar liquid/solid interface. In this work, atom probe tomography combined with electron microscopy is applied to show that the morphology of cellular breakdown in these materials is significantly more complex than previously documented. Breakdown into a complex, branching filamentary structure topped by a few nm of a cell-like layer is observed. Single-phase diamond cubic silicon highly supersaturated with at least 10% atomic Co and no detectable silicides is reported within these filaments. In addition, the unprecedented spatio-chemical accuracy of the atom probe allows to investigate nanosecond formation dynamics of this complex material. Prior reported properties of these materials can now be reconsidered in light of their true composition, and this class of inhomogeneous metastable alloys in silicon can be explored with confidence.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Investigation of Magnetite Oxidation Kinetics at the Particle Scale

The induration of magnetite pellets is a complex physico-chemical process that involves oxidation, sintering, and heat transfer. The thermal- and gas-composition profile that is experienced by the pellet in an induration reactor could result in the formation of a homogenous or heterogeneous pellet structure, which could affect the pellet quality. The oxidation kinetics of magnetite pellets from sintering studies have been studied at two levels, namely, the pellet scale and at the particle scale, and the findings of the latter are presented here. The rate of oxidation of the magnetite concentrate depends primarily on temperature, oxygen content in the oxidizing gas, and particle size. These factors are investigated in this study. It was found that the oxidation of the magnetite concentrate is comprised of two distinct stages, a primary stage with high rates followed by a secondary stage where rates decrease significantly. The isothermal oxidation behavior as analyzed by the Avrami kinetic model was found to fit better than the shrinking-core model. The partially oxidized particles were examined microstructurally to supplement the experimental and model results. The Avrami kinetic model for isothermal oxidation was extended to non-isothermal profiles using the superposition principle, and the model was validated experimentally.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Synchrotron x-Ray Study of Heterostructured Materials: A Review

Heterostructured materials (HSMs) have shown great potential for breaking the strength-ductility tradeoff. HSMs consist of heterogeneous zones that may have different sizes, shapes, compositions, structures, etc. Interactions and competitions among them often lead to unprecedented properties. However, due to the complex structures in a broad range of length scales, it is challenging to unravel deformation physics and strengthening mechanisms underlying extraordinary mechanical properties. Synchrotron x-rays provide powerful techniques and indispensable tools for investigating HSMs at various length scales. Here, we will present in situ high-energy x-ray diffraction and Laue x-ray microdiffraction techniques and their application in studying the HSMs. In this study, the principles of these techniques will be briefly introduced. We will focus on their application in studying stress partitioning and plastic accommodation during tensile deformation, thermo-driven and/or stress-driven phase transformations and various deformation microstructures like geometrically necessary dislocations and local stress/strain distributions, etc., in HSMs. Some important findings will be summarized. Challenging issues remain in studying HSMs and will be discussed.

36 MATERIALS SCIENCE↗