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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Exploiting Saturation Regimes and Surface Effects to Tune Composite Design: Single Platelet Nanocomposites of Peptoid Nanosheets and CaCO 3

Mineral-polymer composites found in nature exhibit exceptional structural properties essential to their function, and transferring these attributes to the synthetic design of functional materials holds promise across various sectors. Biomimetic fabrication of nanocomposites introduces new pathways for advanced material design and explores biomineralization strategies. This study presents a novel approach for producing single platelet nanocomposites composed of CaCO 3 and biomimetic peptoid (N-substituted glycines) polymers, akin to the bricks found in the brick-and-mortar structure of nacre, the inner layer of certain mollusc shells. The significant aspect of the proposed strategy is the use of organic peptoid nanosheets as the scaffolds for brick formation, along with their controlled mineralization in solution. Here, we employ the B28 peptoid nanosheet as a scaffold, which readily forms free-floating zwitterionic bilayers in aqueous solution. The peptoid nanosheets were mineralized under consistent initial conditions (σ calcite = 1.2, pH 9.00), with variations in mixing conditions and supersaturation profiles over time aimed at controlling the final product. Nanosheets were mineralized in both feedback control experiments, where supersaturation was continuously replenished by titrant addition and in batch experiments without a feedback loop. Complete coverage of the nanosheet surface by amorphous calcium carbonate was achieved under specific conditions with feedback control mineralization, whereas vaterite was the primary CaCO 3 phase observed after batch experiments. Thermodynamic calculations suggest that time-dependent supersaturation profiles as well as the spatial distribution of supersaturation are effective controls for tuning the mineralization extent and product. We anticipate that the control strategies outlined in this work can serve as a foundation for the advanced and scalable fabrication of nanocomposites as building blocks for nacre-mimetic and functional materials.

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

Surface effects on the mechanical elongation of AuCu nanowires: De-alloying and the formation of mixed suspended atomic chains

We report here an atomistic study of the mechanical deformation of Au{sub x}Cu{sub (1−x)} atomic-size wires (nanowires (NWs)) by means of high resolution transmission electron microscopy experiments. Molecular dynamics simulations were also carried out in order to obtain deeper insights on the dynamical properties of stretched NWs. The mechanical properties are significantly dependent on the chemical composition that evolves in time at the junction; some structures exhibit a remarkable de-alloying behavior. Also, our results represent the first experimental realization of mixed linear atomic chains (LACs) among transition and noble metals; in particular, surface energies induce chemical gradients on NW surfaces that can be exploited to control the relative LAC compositions (different number of gold and copper atoms). The implications of these results for nanocatalysis and spin transport of one-atom-thick metal wires are addressed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Decoupling size and surface effects of intermetallic CuPd nanocrystals for electrocatalytic nitrate reduction to ammonia

Nitrate pollution poses a major environmental challenge, but its electrochemical conversion to ammonia offers a sustainable waste-to-value solution. Here, in this study, we synthesized monodisperse, size-tunable B2-phase CuPd intermetallic nanocrystals (6–46 nm) and studied their performance in the electrochemical nitrate reduction reaction (eNO 3 RR). By using bromide ions to modulate Pd reduction and applying mild annealing, we achieved phase-pure B2 structures across all sizes. Catalytic testing revealed a volcano-like trend in ammonia yield, peaking at 33 nm nanocubes with a rate of 6.97 mol h −1 g −1 at −0.6 V vs. reversible hydrogen electrode (RHE). This optimum reflects a balance between the increased surface area of smaller particles and the enhanced exposure of active (100) facets in larger ones. Theoretical calculations indicated that the B2-CuPd (100) facet is favorable for nitrate adsorption, thereby supporting the high activity of nanocubes. Our results highlight the critical role of tuning both nanoparticle size and surface structure to maximize eNO 3 RR efficiency.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Size and surface effects on the magnetism of magnetite and maghemite nanoparticles

The size effects of magnetite and maghemite nanoparticles on their magnetic properties (magnetic moment, Curie temperature, blocking temperature, etc.) have been investigated. Magnetic separation and centrifugation of an aqueous solution of nanoparticles were used for their separation into fractions; their sizes were measured by atomic force microscopy, dynamic light scattering, and electron microscopy. A change in the size leads to a change in the Curie temperature and magnetic moment per formula unit. Both native nanoparticles and those covered with a bioresorbable layer have been considered. The magnetic properties have been calculated by the Monte Carlo method for the classical Heisenberg model with various bulk and surface magnetic moments.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2017

Influences of granular constraints and surface effects on the heterogeneity of elastic, superelastic, and plastic responses of polycrystalline shape memory alloys

Deformation heterogeneities at the microstructural length-scale developed in polycrystalline shape memory alloys (SMAs) during superelastic loading are studied using both experiments and simulations. In situ X-ray diffraction, specifically the far-field high energy diffraction microscopy (ff-HEDM) technique, was used to non-destructively measure the grain-averaged statistics of position, crystal orientation, elastic strain tensor, and volume for hundreds of austenite grains in a superelastically loaded nickel-titanium (NiTi) SMA. These experimental data were also used to create a synthetic microstructure within a finite element model. The development of intragranular stresses were then simulated during tensile loading of the model using anisotropic elasticity. Driving forces for phase transformation and slip were calculated from these stresses. The grain-average responses of individual austenite crystals examined before and after multiple stress-induced transformation events showed that grains in the specimen interior carry more axial stress than the surface grains as the superelastic response "shakes down". Examination of the heterogeneity within individual grains showed that regions near grain boundaries exhibit larger stress variation compared to the grain interiors. As a result, this intragranular heterogeneity is more strongly driven by the constraints of neighboring grains than the initial stress state and orientation of the individual grains.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Piezoelectric enhancement by surface effect in hydrofluorinated graphene bilayer

We investigated the piezoelectricity of dipolar hydrofluorinated graphene (C{sub 2}HF){sub n} multilayers with first-principles calculations. Our results reveal that the dipole moment decreases as the number of layers increases, because electron and hole carriers are induced at the top and bottom layers due to the depolarization field. These carriers make (C{sub 2}HF){sub n} multilayers more stable by decreasing the depolarization field in the material. Through the calculation of the average layer piezoelectric stress constant e{sub 31}/ℓ in ℓ-layer chair (C{sub 2}HF){sub n} multilayers, we confirmed that the piezoelectricity of the bilayer is about three times larger than that of the monolayer and bulk material. Moreover, we found that the electron and hole carriers on the top and bottom layers played a significant role in the piezoelectric enhancement of the bilayer.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Surface Effects on the Dynamic Behavior of Vortices in Type II Superconducting Strips with Periodic and Conformal Pinning Arrays

Using molecular dynamics techniques, we simulate the vortex behavior in a type II superconducting strip in the presence of triangular and two types of conformal pinning arrays, one with a pinning gradient perpendicular to the driving force (C1) and the other parallel (C2), at zero temperature. A transport force is applied in the infinite direction of the strip, and the magnetic field is increased until the rate between the density of vortices (n{sub v}) and pinning (n{sub p}) reaches n{sub v}/n{sub p} = 1.5. Our results show a monotonic increase, by steps, of the vortex density with the applied magnetic field. Besides, each pinning lattice presents a different vortex penetration delay. For the triangular pinning array, different than the case of infinite films, here the system exhibits only one pronounced depinning force peak at n{sub v}/n{sub p} = 1. However, the depinning force peak is present for only one value of field, in the range of fields where n{sub v}/n{sub p} = 1 is stable. For the case of conformal pinning arrays, in analogy to what is observed in infinite films, no commensurability depinning force peaks were found. In the present case, the C1 array is more efficient at low fields, all arrays are equivalent in the intermediate fields, and the C2 array is more efficient for high fields. We also show that for the C1 array at high fields, vortices depin following the conformal arches, from the edge to the center. For the C2 array, the depinning force is higher when compared to that of C1, because this particular conformal structure prevents the formation of easy vortex flow channels.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗