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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 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Probing Basal and Prismatic Planes of Graphitic Materials for Metal Single Atom and Subnanometer Cluster Stabilization

Abstract Supported metal single atom catalysis is a dynamic research area in catalysis science combining the advantages of homogeneous and heterogeneous catalysis. Understanding the interactions between metal single atoms and the support constitutes a challenge facing the development of such catalysts, since these interactions are essential in optimizing the catalytic performance. For conventional carbon supports, two types of surfaces can contribute to single atom stabilization: the basal planes and the prismatic surface; both of which can be decorated by defects and surface oxygen groups. To date, most studies on carbon‐supported single atom catalysts focused on nitrogen‐doped carbons, which, unlike classic carbon materials, have a fairly well‐defined chemical environment. Herein we report the synthesis, characterization and modeling of rhodium single atom catalysts supported on carbon materials presenting distinct concentrations of surface oxygen groups and basal/prismatic surface area. The influence of these parameters on the speciation of the Rh species, their coordination and ultimately on their catalytic performance in hydrogenation and hydroformylation reactions is analyzed. The results obtained show that catalysis itself is an interesting tool for the fine characterization of these materials, for which the detection of small quantities of metal clusters remains a challenge, even when combining several cutting‐edge analytical methods.

Vidal, Mathieu↗
DOE OSTI2021

Bridging Aromatic/Antiaromatic Units: Recent Advances in Aromaticity and Antiaromaticity in Main-group and Transition-Metal Clusters from Bonding and Magnetic Analyses

Synthetic exploration and theoretical characterization of metal clusters are actively developing branches of modern inorganic chemistry. Advances in these areas constantly expand the rich structural diversity of viable species, allowing a detailed study of the fundamental characteristics of bench-stable compounds. In this minireview, we summarize recent achievements in synthesis and computational analyses of main-group and heterometallic clusters containing multiple aromatic/antiaromatic units. These systems range from bare clusters to ligand-decorated aggregates, providing a fundamental understanding of the aromaticity and antiaromaticity concepts in species exhibiting unprecedented shapes and composition. The review gives a comprehensive summary of bonding and magnetic response properties of such systems deciphered from the Adaptive Natural Density Partitioning (AdNDP) approach and induced magnetic field analyses.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

In‐operando crystallization study of zinc nitrate hexahydrate using zinc oxide nucleators

Abstract Supercooling (∆T Sup ) is one of the crucial problems in utilizing a phase change material (PCM), which has been attempted to overcome using nucleators possessing small lattice disregistry without comprehensive understanding of the nucleation phenomenon. Here, this work studies the interactions between nucleators and PCM via in‐operando direct visualization for the first time, to the best of our knowledge, to better understand the crystallization process during freezing of a PCM using zinc nitrate hexahydrate (ZNH) and a zinc oxide (ZnO) nucleator. According to our in‐operando study, freezing was randomly initiated by only a fraction of the nucleator particles during each thermal cycling. However, previously unresponsive nucleators also suddenly crystalized PCM when the propagating crystal encountered them, improving the crystal initiation and thereby ∆T Sup . Consequently, for equal wt% of ZnO, better nucleation behavior was obtained using uniformly distributed small nucleator particles throughout the PCM, as compared to either large or poorly distributed aggregated nucleators. DSC results using ZnO‐needle as nucleator confirmed a 38% and 33.3% lower ∆T Sup upon employing 5 wt% small (individual) particles (~4 μm on average), as compared to using equal wt% of small (aggregated) particle clusters (~200 μm) and large particles (~46 μm), respectively. Crystallization of ZNH caused additional hair‐like ZnO growth preferentially decorated along lateral faces of the original nucleator particles. The in‐operando studies are valuable tools to correlate inherent crystallization phenomena to the practical thermal energy storage properties of the system.

Chakraborty, Anirban↗
DOE OSTI2022

Enzymatic Laser-Induced Graphene Biosensor for Electrochemical Sensing of the Herbicide Glyphosate

Glyphosate is a globally applied herbicide yet it has been relatively undetectable in-field samples outside of gold-standard techniques. Its presumed nontoxicity toward humans has been contested by the International Agency for Research on Cancer, while it has been detected in farmers’ urine, surface waters and crop residues. Rapid, on-site detection of glyphosate is hindered by lack of field-deployable and easy-to-use sensors that circumvent sample transportation to limited laboratories that possess the equipment needed for detection. Herein, the flavoenzyme, glycine oxidase, immobilized on platinum-decorated laser-induced graphene (LIG) is used for selective detection of glyphosate as it is a substrate for GlyOx. The LIG platform provides a scaffold for enzyme attachment while maintaining the electronic and surface properties of graphene. The sensor exhibits a linear range of 10–260 µm, detection limit of 3.03 µm, and sensitivity of 0.991 nA µm -1 . The sensor shows minimal interference from the commonly used herbicides and insecticides: atrazine, 2,4-dichlorophenoxyacetic acid, dicamba, parathion-methyl, paraoxon-methyl, malathion, chlorpyrifos, thiamethoxam, clothianidin, and imidacloprid. Sensor function is further tested in complex river water and crop residue fluids, which validate this platform as a scalable, direct-write, and selective method of glyphosate detection for herbicide mapping and food analysis.

47 OTHER INSTRUMENTATION↗
DOE OSTI2024

Imaging a solvent-swollen polymer gel network by open liquid transmission electron microscopy

Visualizing the network of a solvent-swollen polymer gel remains problematic. To address this challenge, open transmission electron microscopy (TEM) was applied to thin gel films permeated by a nonvolatile ionic liquid. The targeted physical gels were prepared by cooling concentrated solutions of poly(ethylene glycol) in 1-ethyl-3-methyl imidazolium ethyl sulfate [EMIM][EtSO 4 ]. During the cooling, gelation occurred by a frustrated crystallization of the dissolved polymer, leading to a percolated, solvent-permeated semicrystalline network in which nanoscale polymer crystals acted as crosslinks. Crystalline features ranging from ~5 to ~200 nm were observed, with the visible network strands dominantly consisting of long curvilinear crystallites of ~15–20 nm diameter. Nascent spherulites irregularly decorated the network, creating a complex structural hierarchy that complicated analyses. Lacking diffraction contrast, TEM did not visualize the many disordered, fully solvated PEG chains present in the voids between crystals. Finally, recognizing that a network's three dimensionality is ambiguous when assessed through two-dimensional microscopy projections, a small gel region was studied by TEM tomography, revealing a nearly isotropic three-dimensional arrangement of the curvilinear crystallites, which displayed remarkably uniform cylindrical cross sections.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Mesoporous Organosilica Nanoparticles with Internal Metal–Chelating Groups: Transition Metal Uptake and Gd 3+ Relaxivity

We prepared novel mesoporous organosilica nanoparticles with internal metal-chelating diethylenetriametetraacetic acid groups (DTTA-MSNPs) by co-condensation and decorated them with fluorescent moieties. Here, we studied the binding of transition metal ions such as copper(II), cobalt (II) and gadolinium (III) by DTTA-MSNPs, and found high uptake of these metals. In particular, DTTA-MSNPs uptake ~1.1×10 5 Gd 3+ per particle and possess a high r 1 relaxivity of 15.27 mM –1 s –1 . Thus, DTTA-MSNPs may find applications in metal sequestration and in MR imaging and neutron capture therapy.

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

Strategies for Constructing and Operating DNA Origami Linear Actuators

Abstract Linear actuators are ubiquitous components at all scales of engineering. DNA nanotechnology offers a unique opportunity for bottom‐up assembly at the molecular scale, providing nanoscale precision with multiple methods for constructing and operating devices. In this paper, DNA origami linear actuators with up to 200 nm travel, based on a rail threading a topologically locked slider, are demonstrated. Two strategies, one‐ and two‐pot assembly, are demonstrated whereby the two components are folded from one or two DNA scaffold strands, respectively. In order to control the position of the slider on the rail, the rail and the inside of the slider are decorated with single‐stranded oligonucleotides with distinct sequences. Two positioning strategies, based on diffusion and capture of signaling strands, are used to link the slider reversibly to determined positions on the rail with high yield and precision. These machine components provide a basis for applications in molecular machinery and nanoscale manufacture including programmed chemical synthesis.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2023

Precise Pore Engineering of fcu–Type Y–MOFs for One–Step C 2 H 4 Purification from Ternary C 2 H 6 /C 2 H 4 /C 2 H 2 Mixtures

The purification of C 2 H 4 from C 2 H 6 /C 2 H 4 /C 2 H 2 mixtures is of great significance in the chemical industry for C 2 H 4 production but remains a daunting task. Guided by powerful reticular chemistry principles, herein a systematic study is carried out to engineer pore dimensions and pore functionality of fcu-type Y-based metal–organic frameworks (Y-MOFs) through the construction of a series of eight new structures using linear dicarboxylate linkers with different length and functional groups. This study illustrates how delicate changes in pore size and pore surface chemistry can effectively influence the adsorption preference of C 2 H 6 , C 2 H 4 , and C 2 H 2 by the MOFs. Importantly, clear relations between pore size/pore surface polarity and C 2 adsorption selectivities of this series of MOFs are established. In particular, HIAM-326 built on a linker decorated with trifluoromethoxy group shows notably preferential adsorption of C 2 H 6 and C 2 H 2 over C 2 H 4 , with balanced C 2 H 2 /C 2 H 4 and C 2 H 6 /C 2 H 4 selectivities. Furthermore, this endows the compound with the capability of one-step purification of C 2 H 4 from C 2 H 6 /C 2 H 4 /C 2 H 2 ternary mixtures, which is validated by breakthrough measurements where high purity C 2 H 4 (99.9%+) can be obtained directly from the separation column. Its adsorption thermodynamics and underlying selective adsorption mechanisms are further revealed by ab initio calculations.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Self‐Assembled Monolayer Templating for Engineered Nanopinholes in Passivated Contact Solar Cells

We present a novel self-assembled monolayer (SAM)-based technique to make nanopinhole-enabled passivated contacts on silicon solar cells by tuning the SAM coverage area and etch selectivity. We deposit trimethyl-silyl Si(CH 3 ) 3 groups using hexamethyldisilazane (HMDS) as the precursor over passivating dielectric layers and their stacks (SiO 2 , SiN x , SiO 2 /SiN x ) and interrupt the HMDS attachment chemistry shortly before a full monolayer is formed on its surface. Subsequent etching in dilute HF produces pinholes through the dielectric layers due to the higher etch resistance of the SAM to HF etching. The pinhole areal density (10 4 –10 8 /cm 2 ) and size (10–1000 nm) can be tuned both by duration of HMDS attachment and HF etch time. Pinholes were characterized by atomic force microscopy, tetramethylammonium hydroxide (TMAH) selective etch, and Ag decoration by electroless plating. Polysilicon (poly-Si) passivated contacts enabled by pinholes were formed by subsequent deposition of doped amorphous silicon (a-Si:H) followed by thermal crystallization and dopant drive-in. At optimal areal pinhole density ≈10 7 /cm 2 , contacts exhibit both passivation and carrier transport via pinholes as evidenced by electron beam induced current, transmission line measurements, and carrier lifetime measurements. Solar cells based with these pinhole contacts show V oc = 723 mV and FF = 80.3%. The remaining SAM layer does not affect device performance.

14 SOLAR ENERGY↗
DOE OSTI2025

Enhancing the Multifunctional Photocatalytic Activity of Sustainable Magnetic Nanoparticles

The development of efficient photocatalytic materials has intensified in response to increasing emphasis on sustainable energy conversion and environmental restoration. However, the excessive use and indiscriminate release of heavy metals from photocatalytic nanoparticles pose potential environmental risks. This study provides insights into optimizing visible-light-active photocatalysts to enhance their photocatalytic properties and stability. Specifically, cobalt doping and controlled pH modulation are employed on the modified Fe 3 O 4 , forming two distinct samples: Co@Fe 3 O 4 -B (base-treated) and Co@Fe 3 O 4 -A (acid-treated) nanoparticles. Microscopic characterization reveals that Co@Fe 3 O 4 -A undergoes a phase transition to hematite, whereas Co@Fe 3 O 4 -B retains its mixed-phase configuration. Spectroscopic analyses confirm that the cobalt dopants decorate the outskirts of each nanoparticle, forming a core–shell structure. However, Co@Fe 3 O 4 -B exhibit Co 2+ states with a high oxygen vacancy content, whereas Co@Fe 3 O 4 -A contain mixed Co 2+/3+ states. The high density of defect states in the Co@Fe 3 O 4 -B results in superior photocatalytic efficiency, achieving near-complete oxidation of furfuraldehyde (97% conversion) and 5-hydroxymethylfurfural (94% conversion), as well as effective degradation of toluene (78% conversion). This study demonstrates that the combined approach of doping and pH treatment is promising for the surface-defect engineering of photocatalysts, enhancing their multifunctional performance and reusability for sustainable energy conversion.

Fe3 O4 nanoparticles↗
DOE OSTI2024

Nanocomposite Materials for Radionuclide Sequestration from Groundwater Environments

The half-lives of radionuclides range from fractions of a second to billions of years. Since no practical method of altering radioactive decay exists, and since exposure to either the energy emitted from radioactive decay or chemical properties of radionuclides poses dire health risks, radioactive materials must be segregated and controlled. The capture, treatment, and disposition of radioactive materials remain an extraordinary challenge. In here, we focus our attention on the synthesis and characterization of a unique class of nanocomposite materials that have potential for removal of radionuclide contamination. Specifically, we report a simple approach to decorate the surface of iron-based (Fe/FexOy) material with various nano-catalysts. Specifically, copper (Cu), tin (Sn), and silver (Ag) nanoparticles were prepared through two different reduction approaches, namely, citrate and cetyltrimethylammonium bromide (CTAB) methods, on the iron-based material surface. All samples were characterized by a variety of analytical tools, which included scanning electron microscopy (SEM), electron-dispersive X-ray microanalysis (EDS), and EDS mapping to elucidate materials’ morphology as well as nano-catalysts’ loading and location on the iron-based structures.

Hunyadi Murph, Simona E.↗
DOE OSTI2024

Surfaceology for colored Yukawa theory

Arkani-Hamed and collaborators have recently shown that scattering amplitudes for colored theories can be expressed as integrals over combinatorial objects simply constructed from surfaces decorated by kinematic data. In this paper we extend the curve integral formalism to theories with colored fermionic matter and present a compact formula for the all-loop, all-genus, all-multiplicity amplitude integrand of a colored Yukawa theory. The curve integral formalism makes certain properties of the amplitudes manifest and repackages non-trivial numerators into a single combinatorial object. We also present an efficient formula for L-loop integrated amplitudes in terms of a sum over 2 L combinatorial determinants.

1/N Expansion↗
DOE OSTI2021

Spontaneous rearrangement of acetylated xylan on hydrophilic cellulose surfaces

The interaction of xylan, an abundant plant polysaccharide, with cellulose microfibrils is essential for secondary cell wall strength. A deeper understanding of these interactions is crucial both to improve our understanding of plant cell wall architecture and to design alternate strategies to overcome cellulose recalcitrance for the production of biofuels and sustainable biomaterials. Naturally occurring acetate or glucuronic acid substitutions on xylan have been shown to influence xylan-cellulose interactions. In this work, we use unrestrained molecular dynamics simulations to determine the interactions with the (110) hydrophilic face of cellulose fibers of four different xylans. In the absence of cellulose, all xylans, independent of the substitution pattern, adopt a highly flexible threefold helical screw conformation. However, when xylan is spatially close to a cellulose surface 1,2 linked acetyl xylans (2AcX) adopt rigid twofold helical screw conformations. The 2AcX conformations are primarily stabilized by interactions between the acetylated oxygen and the glycosidic linkage with C-O6 of cellulose. In contrast, the glycosidic oxygens and acetyl decorations for 1,3 linked acetyl groups (3AcX) are oriented away from the cellulose surface and the 3AcX xylans maintain threefold helical screw conformations on the cellulose surface. Our results show that evenly spaced chemical functionalization (with acetyl groups) and the position of substitution (1,2) on xylan backbone play key roles in tuning the xylan-cellulose interactions to stabilize the twofold helical screw conformations of xylan on the cellulose surface. A comparison with previous experimental findings further suggests that 1,2 substitutions induce twofold helical screw conformations of xylan on the cellulose surface irrespective of the chemical nature of the substituent, while 1,3 substitutions primarily bind lignin in threefold helical screw conformations rather than cellulose in plant cell walls.

1,2 Ac↗
DOE OSTI2023

Patterns in interactions of variably acetylated xylans with hydrophobic cellulose surfaces

The recalcitrance of plant cell wall lignocellulosic biomass to deconstruction is a major hurdle to sustainable biofuel/bioproduct economy. A multitude of interactions stabilize lignocellulosic biomass structure. Among these, tight packing of hemicellulose-cellulose is partly responsible for biomass recalcitrance. Here, unrestrained molecular dynamics simulations are employed to understand the influence of the nature and pattern of naturally-occuring acetyl decorations of the xylan backbone on interactions with the (100) hydrophobic cellulose surface. Periodically O2-acetylated xylan (2AcX) assume twofold helical screw conformations that are stabilized by a combination of multiple hydrophobic contacts and hydrogen bonds with the hydrophobic cellulose surface. In contrast, acetylation at the O3 position in xylan obstructs interactions, thereby adopting threefold helical screw conformations that potentially preferably interact with lignin rather than cellulose. Fully acetylated xylan desorbs from the surface implying a minimum number of unsubstituted residues on the xylan backbone is required for interaction with the surface. Here, the substituted residues must form ~ 20% fewer contacts than the unsubstituted residues to sustain stable twofold helical screw xylan conformations on the cellulose surface. Thus, specific roles of macromolecular conformations of cellulose and hemicellulose in influencing the supramolecular interactions and function of plant cell walls have been determined.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Experimental Evaluation of Interfacial Bonding Strength Between 304 Stainless Steel Substrate and Electrodeposited Nickel Coating Using Mesoscale Mechanical Testing Methods

Electrodeposition is a commonly used method for depositing a metal layer on a metallic substrate, to provide a decorative finish or for functional purposes including wear and corrosion resistance. The interfacial bonding strength is a critical factor in determining the quality of electrodeposition, as it ensures the adhesion of the deposited layer to the substrate. Despite its importance, there has not previously been a suitable mechanical testing method to quantitatively characterize the bonding strength between the electrodeposited layers and the substrate, due to the high strength of the materials and to restrictions imposed by the geometry (due to the small thickness of the plating layer) to manufacture tensile bars. In this study, we introduce a novel mesoscale mechanical testing method to overcome these limitations. This technique was applied to assess the bonding strength between a 304 stainless steel (SS) substrate and electrodeposited nickel with three different plating formulae (nickel sulfamate, Watts bath, and hard nickel). The thickness of the pure nickel coatings achieved for each of the three electrolyte solutions was approximately 1 mm on each side of the substrate. Mesoscale tensile bars of 1 mm length were manufactured by a femtosecond laser, with the material interface at the center of the gauge section, and then tensile-tested with digital image correlation. Further, the results proved that the electrodeposition technique is able to produce a very high bonding strength that is close to the yield strength of both the substrate material and the electrodeposited nickel layer. Additionally, in the case of the Watts bath formula, the interfacial bonding strength between the SS 304 and electrodeposited nickel can exceed that of the nickel layer. This method is expected to be useful for quantifying the interfacial bonding strength in numerous applications.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Dynamic observation of dual-beam irradiated Fe and Fe-10Cr alloys at 435 °C

The attractive mechanical properties and superior resistance to void-swelling make ferritic/martensitic alloys a promising structural material for advanced nuclear reactors. However, one anomaly that has intrigued researchers for more than 50 years is the proportion of two types of dislocation loops in Fe and Fe-Cr alloys with Burger vectors b=½<111> and b=<100>. Although the possible mechanisms responsible for the presence of <100> loops continue to be the subject of intense modeling studies, there remains incomplete experimental understanding of fundamental irradiation processes in Fe(Cr) alloys. Here, the dose dependence of the irradiation-induced microstructural evolution was examined from 0 to 20 displacement per atom (dpa) in high purity Fe and Fe-10Cr during simultaneous dual-beam (1 MeV Kr + 10 appm He/dpa) irradiation at 435 °C. We experimentally revealed that the mechanism for the formation of <100> loops may not follow the conventional simple dislocation reaction between two 1½<111> loops. Real-time dynamic formation and evolution of defects including black dot loops, loop coarsening, loop decoration, network dislocations, and cavities were demonstrated. Several results indicated that the addition of Cr and He could impede dislocation loop motion. The evolution of the defect size/density and relative fraction of ½<111> vs <100> loops were quantitatively summarized. With increasing dose, ½<111> loops became the dominant type of loop in both materials. Notably, <100> loops were predominantly observed near grain boundaries only for pure Fe, while arrays of nanoscale black dot defects composing the <100> loop strings were observed in plenty in Fe-10Cr.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Additively manufactured novel Al-Cu-Sc-Zr alloy: Microstructure and mechanical properties

An in-depth understanding of microstructure and resultant properties is paramount in the design of a novel alloy system, especially for additive manufacturing (AM). The present investigation aims to characterize a prototypical AM Al alloy with great potential for structural applications. An Al-1.5Cu-0.8Sc-0.4Zr alloy designed using integrated computational material engineering was printed using the laser powder bed fusion AM process. This novel alloy shows promising combination of strength and ductility in as-built and peak-aged conditions. This improvement in the tensile properties is attributed to the presence of both coherent L1 2 Al 3 Sc/Al 3 (Sc,Zr) precipitates and Cu-rich regions. The microstructures were studied via extensive microscopy at different length scales using X-ray microscopy, scanning electron microscopy, and transmission electron microscopy. Fractography revealed that the columnar grain boundaries in as-built condition allow easy slip transfer as compared to the equiaxed grains, with the apex of the melt pool acting as the crack nucleation site. Furthermore, the peak aged condition resulted in improved strength while marginally sacrificing ductility due to precipitates decorating dislocations, grain boundaries and melt pool boundaries thus acting as obstacles to slip transfer.

36 MATERIALS SCIENCE↗