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At least 649 records · Page 36
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Control of Peptide Amphiphile Supramolecular Nanostructures by Isosteric Replacements

Supramolecular nanostructures with tunable properties can have applications in medicine, pharmacy, and biotechnology. In this work, we show that the self-assembly behavior of peptide amphiphiles (PAs) can be effectively tuned by replacing the carboxylic acids exposed to the aqueous media with isosteres, functionalities that share key physical or chemical properties with another chemical group. Transmission electron microscopy, atomic force microscopy, and small-angle X-ray scattering studies indicated that the nanostructure’s morphologies are responsive to the ionization states of the side chains, which are related to their pK a values. Circular dichroism studies revealed the effect of the isosteres on the internal arrangement of the nanostructures. The interactions between diverse surfaces and the nanostructures and the effect of salt concentration and temperature were assessed to further understand the properties of these self-assembled systems. These results indicate that isosteric replacements allow the pH control of supramolecular morphology by manipulating the pK a of the charged groups located on the nanostructure’s surface. Theoretical studies were performed to understand the morphological transitions that the nanostructures underwent in response to pH changes, suggesting that the transitions result from alterations in the Coulomb forces between PA molecules. Furthermore, this work provides a strategy for designing biomaterials that can maintain or change behaviors based on the pH differences found within cells and tissues.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Effect of Palladium‐Tetrakis(Triphenylphosphine) Catalyst Traces on Charge Recombination and Extraction in Non‐Fullerene‐based Organic Solar Cells

Abstract The effect of the cross‐coupling catalyst tetrakis(triphenylphosphine)palladium(0) (Pd(PPh 3 ) 4 ) on the performance of a model organic bulk‐heterojunction solar cell composed of a blend of poly([2,6′‐4,8‐di(5‐ethylhexylthienyl)benzo[1,2‐b;3,3‐b]dithiophene]{3‐fluoro‐2[(2‐ethylhexyl)carbonyl]thieno[3,4‐b]thiophenediyl}) (PTB7‐Th) donor and 3,9‐bis(2‐methylene‐((3‐(1,1‐dicyanomethylene)‐6,7‐difluoro)‐indanone))‐5,5,11,11‐tetrakis(4‐hexylphenyl)‐dithieno[2,3‐d:2′,3′‐d′]‐s‐indaceno[1,2‐b:5,6‐b′]dithiophene (IOTIC‐4F) non‐fullerene acceptor is investigated. The effect of intentional addition of different amounts of Pd(PPh 3 ) 4 on morphology, free charge carrier generation, non‐geminate bulk trap‐ and surface trap‐assisted recombination as well as bimolecular recombination and charge extraction is quantified. This work shows that free charge carrier generation is affected significantly, while the impact of Pd(PPh 3 ) 4 on non‐geminate recombination processes is limited because the catalyst does not facilitate efficient trap‐assisted recombination. The studied system shows substantial robustness towards the addition of Pd(PPh 3 ) 4 in small amounts.

Schopp, Nora↗
DOE OSTI2024

Cobalt‐Doped Bismuth Nanosheet Catalyst for Enhanced Electrochemical CO 2 Reduction to Electrolyte‐Free Formic Acid

Electrochemical carbon dioxide (CO 2 ) reduction reaction (CO 2 RR) to valuable liquid fuels, such as formic acid/formate (HCOOH/HCOO − ) is a promising strategy for carbon neutrality. Enhancing CO 2 RR activity while retaining high selectivity is critical for commercialization. To address this, we developed metal-doped bismuth (Bi) nanosheets via a facile hydrolysis method. These doped nanosheets efficiently generated high-purity HCOOH using a porous solid electrolyte (PSE) layer. Among the evaluated metal-doped Bi catalysts, Co-doped Bi demonstrated improved CO 2 RR performance compared to pristine Bi, achieving ~90 % HCOO − selectivity and boosted activity with a low overpotential of ~1.0 V at a current density of 200 mA cm −2 . In a solid electrolyte reactor, Co-doped Bi maintained HCOOH Faradaic efficiency of ~72 % after a 100-hour operation under a current density of 100 mA cm −2 , generating 0.1 M HCOOH at 3.2 V. Density functional theory (DFT) results revealed that Co-doped Bi required a lower applied potential for HCOOH generation from CO 2 , due to stronger binding energy to the key intermediates OCHO* compared to pure Bi. In conclusion, this study shows that metal doping in Bi nanosheets modifies the chemical composition, element distribution, and morphology, improving CO 2 RR catalytic activity performance by tuning surface adsorption affinity and reactivity.

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

Fatigue behavior of low-cost, non-spherical Ti-6Al-4V powder processed via laser powder bed fusion

Hydride-dehydride Ti-6Al-4V powder with particle size distribution of 75–175 μm were used to manufacture fatigue samples. Optimized processing parameters were used to maintain a relative density of >99.5% in the samples. Fatigue tests were carried out in R = σ min /σ max = -1 condition under stresses ranging from 150 to 500 MPa and the results were compared to samples that were additively manufactured using spherical powders. The fatigue lives were similar between the two types of powder; i.e., powder morphology has no effect on fatigue performance. However, the high surface roughness and martensitic microstructure resulting from the laser powder bed fusion process result in poor performance compared to samples machined from conventionally produced materials. In conclusion, crack initiation occurred consistently from surface defects because of high surface roughness of the additively manufactured parts.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Halide perovskite-polymer composite film for bright and stable light-emitting devices

Stability is the primary hindrance for the application of halide perovskite material in light-emitting devices, solar cells, and other devices. In this work, halide perovskite and polymer composite film have been prepared for stable and bright light-emitting devices. Pure-phase Cs4PbBr6 crystals have been synthesized, and their photoluminescence (PL) properties and fluorescence lifetimes have been investigated. The Cs 4 PbBr 6 crystals exhibited high uniformity but underwent rapid photodegradation under light irradiation. To address this issue, we prepared bright light-emitting devices using composite of Cs 4 PbBr 6 crystals and polyethylene oxide (PEO) as the emission layer. The aim was to improve the optical and physical properties of halide perovskites, such as photodegradation and stability. PEO, with its excellent film-forming ability, created a uniform and dense film on the halide perovskite surface, filling microscopic defects and providing a protective barrier. FTIR, morphology, and PL analyses confirmed the protective role of the halide perovskite and polymer composite film. The composite film light-emitting devices demonstrated improved stability and higher PL brightness, with a peak brightness approaching 3 × 10 8 cd/m 2 , which was approximately 75% higher than the pure halide perovskite devices.

Composite film↗
DOE OSTI2025

Self-Assembly of Anisotropic Particles on Curved Surfaces

The surface curvature of membranes, interfaces, and substrates plays a crucial role in shaping the self-assembly of particles adsorbed on these surfaces. However, little is known about the interplay between particle anisotropy and surface curvature and how they couple to alter the free energy landscape of particle assemblies. Using molecular dynamics simulations, we investigate the effect of prescribed curvatures on a quasi-2D assembly of anisotropic patchy particles. By varying curvature and surface coverage, we uncover a rich geometric phase diagram, with curvature inducing ordered structures entirely absent on planar surfaces. Large spatial domains of ordered structures can contain hidden microdomains of orientational textures imprinted by the surface on the assembly. The dynamical landscape is also reshaped by surface curvature, with a glass-like state emerging at modest densities and high curvature. Changes to the symmetry of the surface curvature are found to result in distinct structures, including phases with mesoscale ordering. In conclusion, our findings show that the coupling between surface curvature and particle geometry opens an unexplored space of morphologies and structures that can be exploited for material design.

Fluids↗
DOE OSTI2021

Impact of Precipitation Parameters on the Specific Surface Area of PuO 2

Controlling the properties of PuO 2 through processing is of vital importance to environmental transport and fate, production of nuclear fuels, nuclear forensic analyses, stockpile stewardship, and storage of nuclear wastes applications. A number of processing conditions have been identified to control final product properties, including specific surface area (SSA), residual carbon content, adsorption of volatile species, morphology, and particle size. In this paper, a novel approach is developed for the prediction of PuO 2 SSA via the synthetic route of Pu(IV) oxalate precipitation followed by calcination. The proposed model utilizes multivariate regression methodology and leave one out formalism to link Savannah River Site (SRS) precipitation and calcination production data to the SSA of the final product. A comparison among the models provides insight into the accuracy and ability to identify variations amongst the processing data. Additionally, the models may also be used to fit new data outside of the parameters explored in a production facility. Finally, the trained model was compared to a similarly trained conventional model form to illustrate the influence of precipitation parameters on the prediction of the final SSA. The models presented here attempt to provide new methods for more accurate prediction of the PuO 2 product properties in a production scale environment for key environmental and nuclear applications.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2021

Hydration structure of flat and stepped MgO surfaces

We investigate the solvation structure of flat and stepped MgO(001) in neutral liquid water using ab initio molecular dynamics based on a hybrid density functional with dispersion corrections. Our simulations show that the MgO surface is covered by a densely packed layer of mixed intact and dissociated adsorbed water molecules in a planar arrangement with strong intermolecular H-bonds. The water dissociation fractions in this layer are >20% and >30% on the flat and stepped surfaces, respectively. Slightly above the first water layer, we observe metastable OH groups perpendicular to the interface, similar to those reported in low temperature studies of water monolayers on MgO. Here, these species receive hydrogen bonds from four nearby water molecules in the first layer and have their hydrophobic H end directed toward bulk water, while their associated protons are bound to surface oxygens. The formation of these OH species is attributed to the strong basicity of the MgO surface and can be relevant for understanding various phenomena from morphology evolution and growth of (nano)crystalline MgO particles to heterogeneous catalysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Molecular beam epitaxy and crystal structure of majority a -plane-oriented and substrate-strained Mn 3 Sn thin films grown directly on sapphire (0001)

The Kagome antiferromagnet Mn 3 Sn has garnered much attention due to the presence of exciting properties such as anomalous Hall and Nernst effects. This paper discusses the synthesis of crystalline Mn 3 Sn thin films, prepared on Al 2 O 3 (0001) substrates at 453 ± 5°C using molecular beam epitaxy. The growth is monitored in situ using reflection high energy electron diffraction and measured ex situ using x-ray diffraction, Rutherford back-scattering, and cross-sectional scanning transmission electron microscopy. Our analysis shows the in-plane lattice constants of a 1,M = 4.117 ± 0.027 Å and a 2,M = 4.943 ± 0.033 Å, which is a very unexpected result when compared to the bulk a-plane Mn 3 Sn. This indicates a strain in the film and makes it challenging to provide a straightforward explanation. In an effort to explain our results, we discuss two possible orientation relationships between the Mn 3 Sn films and the sapphire substrates. Samples prepared under these conditions appear to have smooth surfaces locally, but overall the film has a 3D island morphology. First-principles calculations provide atomic models of the Mn 3 Sn (112¯0) lattice on Al 2 O 3 (0001) high symmetry sites, indicating that the L3-R90° is the most stable configuration. A detailed discussion of the experimental data and theoretical results, as well as strain effects, is provided.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Unraveling Li growth kinetics in solid electrolytes due to electron beam charging

Revealing the local structure of solid electrolytes (SEs) with electron microscopy is critical for the fundamental understanding of the performance of solid-state batteries (SSBs). However, the intrinsic structural information in the SSB can be misleading if the sample’s interactions with the electron beams are not fully understood. In this work, we systematically investigate the effect of electron beams on Al-doped lithium lanthanum zirconium oxide (LLZO) under different imaging conditions. Li metal is observed to grow directly on the clean surface of LLZO. The Li metal growth kinetics and the morphology obtained are found to be heavily influenced by the temperature, accelerating voltage, and electron beam intensity. We prove that the lithium growth is due to the LLZO delithiation activated by a positive charging effect under electron beam emission. Our results deepen the understanding of the electron beam impact on SEs and provide guidance for battery material characterization using electron microscopy.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Develop Direct 3D Building as a Transformational 3D Printing

Phase 1 of this project recognizes the key advantages of direct 3D building (3DB) by literature research, initial experiments, and analyses. The fundamental enhancement in powder density, layer thickness, and their uniformities are attributed to the independence from high blade speed and powder flowability. The increase in layer quality, before selective fusion, is found qualitatively significant for a step change in process robustness when the unrepeatability of 3D printing (3DP) remains a challenge in serial volume production. The reduced challenge of powder flowability should not only entail improvement in build quality but also reduce powder cost from the strict morphology and size specs. The concurrent selective fusion and powder surface preparation eliminate the need for frequent recoating pauses to increase build speed. On-going experiments include density cup measurements by X-ray scanning and recoating performance evaluation by a rotating disk system to verify some of the results.

42 ENGINEERING↗
DOE OSTI2024

Contributions From Cloud Morphological Changes to the Interannual Shortwave Cloud Feedback Based on MODIS and ISCCP Satellite Observations

The surface temperature-mediated change in cloud properties, referred to as the cloud feedback, continues to dominate the uncertainty in climate projections. A larger number of contemporary global climate models (GCMs) project a higher degree of warming than the previous generation of GCMs. This greater projected warming has been attributed to a less negative cloud feedback in the Southern Ocean. Here, we apply a novel “double decomposition method” that employs the “cloud radiative kernel” and “cloud regime” concepts, to two data sets of satellite observations to decompose the interannual cloud feedback into contributions arising from changes within and shifts between cloud morphologies. Our results show that contributions from the latter to the cloud feedback are large for certain regimes. We then focus on interpreting how both changes within and between cloud morphologies impact the shortwave cloud optical depth feedback over the Southern Ocean in light of additional observations. Results from the former cloud morphological changes reveal the importance of the wind response to warming increases low- and mid-level cloud optical thickness in the same region. Results from the latter cloud morphological changes reveal that a general shift from thick storm-track clouds to thinner oceanic low-level clouds contributes to a positive feedback over the Southern Ocean that is offset by shifts from thinner broken clouds to thicker mid- and low-level clouds. Our novel analysis can be applied to evaluate GCMs and potentially diagnose shortcomings pertaining to their physical parameterizations of particular cloud morphologies.

58 GEOSCIENCES↗
DOE OSTI2023

Responsive blends of block copolymers stabilize the hexagonally perforated lamellae morphology

Blends of block copolymers can form phases and exhibit features distinct from the constituent materials. Herein we study thin film blends of cylinder-forming and lamellar-forming block copolymers across a range of substrate surface energies. Blend materials are responsive to interfacial energy, allowing selection of pure or coexisting phases based on surface chemistry. Blending stabilizes certain motifs that are typically metastable, and can be used to generate pure hexagonally perforated lamellar thin films across a range of film thicknesses and surface energies. This tolerant behavior is ascribed to the ability of blend materials to redistribute chains to stabilize otherwise high-energy defect structures. The blend responsiveness allows the morphology to be spatially defined through multi-tone chemical surface patterns.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2025

Pathways to Electrochemical Ironmaking at Scale Via the Direct Reduction of Fe 2 O 3

Electrochemical ironmaking can provide an energy efficient, zero-emissions alternative to traditional methods of ironmaking, but the scalability of low-temperature electrochemical cells may be constrained by reactor throughput and the availability of acceptable feedstocks. Electrodes directly converting solid iron-oxide particles to metal circumvent traditional mass-transport limitations but are sensitive to both the particle size and nanoscale morphology of reactants. Furthermore, the effect of these properties on reactor throughput has not been systematically studied at model electrowinning surfaces. Here, we have used size-controlled, homologous α-Fe 2 O 3 particles to study how the nanoscale morphology of oxides influences the obtainable current density toward Fe metal and integrated these results in a technoeconomic model for alkaline iron electrowinning systems. Micron-scale α-Fe 2 O 3 with nanoscale porosity can be used to form Fe at current densities commensurate with industrial water electrolysis (>0.6 A cm –2 ) in the absence of external convection, providing a path to cost-competitive and scalable ironmaking using electrochemistry.

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

Facet-Dependent Ni Segregation in a Micron-Sized Single-Crystal Li 1.2 Ni 0.2 Mn 0.6 O 2 Cathode

Elemental surface segregation in cathode materials is critical for determining the phase and interfacial reaction between electrode and electrolyte, which consequently affects the electrochemical properties. Single-crystal cathode of Li 1.2 Ni 0.2 Mn 0.6 O 2 and Li 1.2 Ni 0.2 Mn 0.6 O 1.95 F 0.05 with an octahedral morphology of (102) and (003) dominated facets have been manifested to show enhanced electrochemical properties. However, the surface structural features of such single crystals have not been investigated. Herein, using scanning transmission electron microscopy, energy dispersive X-ray spectroscopy, and electron energy loss spectroscopy, we probe the elemental surface segregation characteristics in these single-crystal cathode. We reveal that Ni surface segregation shows dependence on the crystal facet such that it occurs on crystal facets with a mix of cations and anions, but not on the facets with only cations or anions. Furthermore, facet-dependent surface reconstructions are observed, featuring a spinel-like structure at the Ni-rich facet but rock-salt structure at the facet without Ni segregation. The commonly known Mn reduction appears at the single crystal surfaces, more pronounced at the facet without Ni segregation. We further reveal that fluorination leads to the stabilization of surface oxygens. In conclusion, this study provides detailed structural and chemical information about the facet-dependent Ni surface segregation and the resulted phase formation in the rather less explored micron-sized octahedral Li 1.2 Ni 0.2 Mn 0.6 O 2 and Li 1.2 Ni 0.2 Mn 0.6 O 1.95 F 0.05 single crystals, which is key to further exploration of electrochemical properties of cathode in the form of micro-sized single crystal.

25 ENERGY STORAGE↗
DOE OSTI2026

NanoPSD: A software for automatic detection of Nano-Particle Shape Distribution in electron microscopy images

Accurate quantification of the size and morphology of nanoparticles from electron microscopy (EM) images is essential to understand growth mechanisms, surface reactivity, and functional behavior in nanoscale materials. Manual analysis remains slow, subjective, and difficult to reproduce in large datasets. We introduce NanoPSD (Nano-Particle Shape Distribution), an open-source and fully automated framework for quantitative particle detection and morphology analysis from EM images. NanoPSD integrates adaptive contrast enhancement, polarity-agnostic scale-bar detection, Optical Character Recognition (OCR)-based calibration, and classical segmentation via Otsu thresholding with morphological refinement. Particle contours are used to extract geometric descriptors, including equivalent circular diameter, aspect ratio, circularity, and solidity, enabling automated classification into spherical, rod-like, and aggregate morphologies. The framework supports both single-image and batch processing, generating publication-quality visualizations, LaTeX-ready tables, and structured comma-separated values (CSV) datasets. As a demonstration, we applied NanoPSD to plasma-synthesized nanoparticle samples diagnosed via transmission electron microscopy (TEM). The code produced statistically robust size and morphology distributions spanning a few to tens of nanometers with minimal user supervision. The pipeline demonstrates high reproducibility and scalability, processing large image collections with consistent calibration and output formatting. Its modular design enables seamless integration of future deep-learning-based segmentation models, providing a pathway toward intelligent, data-driven electron microscopy analysis.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Spatial Distribution and Clustering of Glycosaminoglycans in Electrospun Gelatin-Based Scaffolds

The extracellular matrix (ECM) is comprised of components like collagen, elastin, and glycosaminoglycans (GAGs). Electrospun fibrous scaffolds are designed to replicate the form and composition of the native ECM, often requiring blending of various ECM component mimics to enhance cellular responses. However, the spatial distribution of blended components within these fibers remains unclear. This study investigates the spatial distribution of chondroitin sulfate-C (CSC) in electrospun gelatin-based scaffolds. scanning electron microscopy (SEM), attenuated reflectance-Fourier transform infrared (ATR-FTIR) spectroscopy, X-ray photoelectron spectroscopy (XPS), and Time-of-flight Secondary Ion Mass Spectrometry (ToF-SIMS) were applied for surface and subsurface chemical characterization of the fibrous scaffolds. SEM confirmed a fibrous morphology, while ATR-FTIR and XPS analyses indicated the presence of CSC through the identification of sulfate groups. ToF-SIMS imaging, alongside K-means clustering and Ripley’s K function, revealed a nonuniform CSC distribution with higher concentrations at the top layer of the scaffold. This study demonstrates that CSC presentation at the fiber surface varies with depth and differs from bulk incorporation while reveals nanoscale clustering and spatial heterogeneity at both the surface and subsurface of electrospun gelatin fibers. These findings define an underexplored design consideration with potential to influence cell–scaffold interactions.

Animal derived food↗
DOE OSTI2022

Correlating the Morphological Changes to Electrochemical Performance During Carbon Corrosion in Polymer Electrolyte Fuel Cells

A mechanistic understanding of carbon corrosion in polymer electrolyte fuel cells (PEFCs) is required to design durable catalyst layers. Uncontrolled startup and shutdown of PEFCs cause electrochemical oxidation of carbon, which leads to several degradation phenomena, such as loss in electrochemical surface area (ECSA), pore structure collapse or increase in mass transport resistance. In this study, the chronology of morphological changes in the cathode catalyst layer due to carbon corrosion was identified and correlated with electrochemical performance degradation. PEFCs were subjected to the Department of Energy carbon corrosion accelerated stress test (AST) protocol. The study revealed two phases: in the initial phase (~500 AST cycles), amorphous carbon in contact with Pt nanoparticles oxidized fast. Rapid carbon loss and catalyst layer thinning occurred, but pore structure did not change significantly. Pt nanoparticles detached from the support and ECSA decreased drastically. In the second phase (~1500 AST cycles), carbon corrosion slowed down, but severe pore structure collapse was observed. Porosity and pore connectivity within the cathode catalyst layer decreased considerably. Electrochemical diagnostics corroborated this finding by showing significantly higher O2 mass transport resistance. Lastly, no significant change was observed in the concentration of oxides on the carbon surface after AST. But overall water management in the cathode catalyst layer deteriorated as the pore structure collapsed. This study provides an in-depth understanding of morphological changes during PEFC carbon corrosion AST protocol and motivates novel material design strategies to enable durable PEFCs.

catalyst layers↗