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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 379 records · Page 21
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Size-Dependent Janus-Ligand Shell Formation on PbS Quantum Dots

We studied the size-dependent Janus ligand shell formation on PbS QDs employing an X-type ligand exchange reaction between native oleate ligands and two substituted cinnamic acid ligands, trifluoromethyl- and dimethyl amino-cinnamic acid, representing electron donating and electron withdrawing ligands. The exchange reactions become significantly more favorable for both electron donating and withdrawing ligands (..delta..G becomes more negative) in the smaller QDs compared to the larger QDs likely because the ligand density is smaller on the larger QDs reducing the strength of the ligand-ligand interactions. We found that Janus-ligand shells form more readily on smaller QDs than on bigger QDs with electron donating ligands. We also observed a dependence on the QD concentration that should be considered when forming Janus-ligand shells. Two-dimensional solution nuclear magnetic resonance spectroscopy (2D-NMR) shows evidence of pronounced phase segregation between oleate and electron donating ligands on the smaller QDs consistent with the enhanced ligand-ligand interactions. This study broadens our understanding of how to construct Janus and patchy ligand shell morphologies on small QDs.

14 SOLAR ENERGY↗
DOE OSTI2021

Core–Shell Gold Nanoparticle-Star Copolymer Composites with Gradient Transfer and Transport Properties: Toward Electro-Optical Sensors and Catalysis

A series of hybrid core–shell nanomaterials was prepared by solvent phase transfer methods with gold (Au) nanoparticles (NPs) as a core and star copolymers (h-PEI-b-PCL-Cbz) as a shell—consisting of hyperbranched polyethyleneimine (h-PEI) with different poly(ε-caprolactone) (PCL) chain lengths and a carbazole-contained terminating agent (Cbz). By varying the PCL chain length, these core–shell nanomaterials exhibited gradient energy transfer properties, surface hydrophobicity, electropolymerizability, and ionic probe transport and diffusion properties. The systematic copolymer formation was verified with quadruple-detector size exclusion chromatography (SEC) and 1H nuclear magnetic resonance (NMR). High-resolution atomic force microscopy-infrared spectroscopy (AFM-IR) chemical mapping verified nanoparticle-substrate adhesion and film formation. The design of these hybrid NPs and elucidation of gradient properties will be useful for future applications of the core–shell systems in electro-optical sensing and catalysis.

36 MATERIALS SCIENCE↗
DOE OSTI2022

PtRu Catalysts on Nitrogen-Doped Carbon Nanotubes with Conformal Hydrogenated TiO 2 Shells for Methanol Oxidation

The methanol oxidation reaction (MOR) is the limiting factor in direct methanol fuel cells (DMFC). There is an urgent need to improve the catalytic activity and stability of MOR catalysts. This study reports a highly active PtRu catalyst for MOR based on a hybrid multifunctional catalyst support consisting of a conformal amorphous hydrogenated TiO 2 shell wrapped around the oxygenated N-doped carbon nanotube core, denoted as PtRu/TiO 2 / ONCNT-400. Both the TiO 2 shell and the subsequent PtRu nanoparticles are deposited by a rapid microwave-assisted synthesis processes. The hydrogenated TiO 2 shell is found to exhibit a strong interaction with the deposited PtRu catalyst nanoparticles and effectively prevent them from agglomeration during the postdeposition thermal annealing to form more active crystalline PtRu alloy catalysts. In addition, the defective hydrogenated TiO 2 shell enhances the PtRu catalyst activity by the synergistic effects of partial charge transfer from TiO 2 to PtRu and high oxophilicity, which improves the kinetics of oxidation of poisonous CO intermediate to CO 2 . The mass activity for MOR and long-cycling stability of the PtRu/TiO 2 /ONCNT-400 catalyst surpass the two benchmark commercial PtRu/C catalysts from Johnson Matthey (JM) and Tanaka KiKinzoku (TKK), respectively. Furthermore, the results demonstrate that PtRu/TiO 2 /ONCNT-400 can serve as an efficient catalyst for MOR in DMFC.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Carbon Nanosphere-Encapsulated Fe Core–Shell Structures for Catalytic CO 2 Hydrogenation

In this work, we synthesized a unique carbon nanosphere (CNS)-encapsulated Fe core–shell catalyst (CNS–Fe) for CO 2 hydrogenation. The synthesized CNS–Fe catalyst exhibited a core–shell structure with a core of ca. 40 nm containing iron species and a shell thickness of ca. 10 nm composed of mainly graphitic carbon. X-ray diffraction, X-ray photoelectron spectroscopy, Raman spectroscopy, and thermogravimetric analysis were used to characterize the fresh and spent CNS–Fe catalysts and reveal a mixture of Fe 3 O 4 , metallic Fe, and Fe 5 C 2 in the core and graphitic carbon as the shell with defect sites. Hydrogen temperature-programmed reduction, X-ray absorption near-edge structure, and extended X-ray absorption fine structure for the fresh CNS–Fe confirmed the composition of the iron species encapsulated in the CNS. The catalytic performance of CNS–Fe was investigated at ambient pressure for CO2 hydrogenation with hydrocarbons (CH 4 , C 2 –C 4 = , C 2 –C 4 0 ), and CO was observed as the main product.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Robust Automatic EXAFS First-Shell Fits

Extended X-ray absorption fine structure (EXAFS) is a widely used technique for atomic structure determination. Fourier transformation connects EXAFS in k space and R space. However, determining the appropriate k-range for the transformation can be challenging, but critical for the first-shell fit. In this study, we present an automatic method to determine the k-range using the Larch package and a Python program. The first step is to estimate spectral noise across a series of k-ranges with a fixed minimum value and identify the optimal maximum value in the k-range (k max ). The k max is determined by an empirical noise threshold that marks the point where the noise level in the Fourier transformed spectrum changes dramatically. Using the obtained k max value, the first shell is modeled to determine the minimum k value (k min ) by optimizing the background function through alignment of the spectrum with theory. The optimal k min corresponds to the point of the minimum R-factor, which quantifies the difference between the experimental and fitted spectrum. Our method was tested on various typical datasets and yielded suitable k-ranges for Fourier transformation and accurate first-shell fits. This approach helps avoid unreliable, irreproducible data analysis, especially for noisy data from diluted samples, and enables robust automatic first-shell EXAFS fitting.

EXAFS analysis↗
DOE OSTI2024

Shell effects in fission and quasi-fission

Quantum shell effects are responsible for asymmetric fission. They are also expected to affect the formation of fission fragments in quasi-fission reactions occurring in heavy-ion collisions. Shell effects in fission are studied with the single-particle energy level density near the Fermi level. In particular, shell effects in the pre-fragments and their role in fixing the final mass asymmetry of the fission fragments are discussed. Systematic time-dependent Hartree-Fock simulations of heavy-ion collisions show that quasi-fission fragment properties share strong similarities with fragments formed in fission of the compound nuclei. This is an indication that similar shell effects are responsible for the final asymmtery in both mechanisms.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Simulation of shell pellet injection strategies for ITER-scale tokamaks

Dispersive shell pellet (DSP) injection is considered as an alternative to shattered pellet injection as a disruption mitigation system for ITER, and strategies for penetration of a shell pellet into ITER are modeled with the 3D MHD code NIMROD. Because the high plasma temperatures lead to rapid ablation of the shell, delivery of the dispersive payload to the core of ITER will be very challenging. Two strategies to increase payload delivery depth are modeled: first, multiple staggered pellets are simulated in DIII-D, to assess the ability for one DSP to "piggy-back" on another to reach deeper into the core; second, DSP injection after pre-dilution-cooling with deuterium is simulated in ITER, in order to reduce the plasma temperature before shell pellet arrival. The DIII-D simulations show that a second, slower pellet can penetrate much deeper once the release of the first payload strongly cools the mid-radius region. When the pellets are staggered, deeper penetration of the second pellet leads to higher radiation fraction and larger runaway electron loss fraction, consistent with single pellet results. However, simultaneously released pellets at mid-radius that do not trigger a large n=1 mode produce an even higher radiation fraction. The ITER simulations show that an inside-out TQ can be produced with a payload release just inside of the q=2 surface, which is achieved at a speed of 800 m/s after pre-dilution cooling. Although stochastization of the core leads to a complete thermal quench, the edge flux surfaces are surprisingly robust in the ITER simulations, regardless of payload release location. As a result, runaway electron losses would not be expected.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Exploring isospin symmetry breaking in exotic nuclei: High-precision mass measurement of 23 Si and shell-model calculations of 𝑇 = 5/2 nuclei

Here, we present a high-precision mass measurement of the proton-rich nucleus 23 Si, performed with the LEBIT Penning trap at the Facility for Rare Isotope Beams (FRIB) utilizing the time-of-flight ion cyclotron resonance (TOF-ICR) technique. We determined a mass excess of 23362.9(5.8) keV, which agrees with a recent storage-ring measurement from the experimental Cooler-Storage Ring (CSRe) in Lanzhou but has a factor of 20 improved precision 23 Si is hence the nucleus with the most precisely known mass among all nuclei with an isospin projection of 𝑇 𝑧 = −5/2. We performed shell-model calculations with the USDC and USDCm Hamiltonians to study binding energy differences and Thomas-Ehrmann shifts in mirror systems with an isospin up to 𝑇 = 5/2. Our experimental result and other recently reported masses of neutron-deficient sd-shell nuclei agree well with the theoretical predictions, demonstrating that isospin symmetry breaking in sd-shell nuclei—even at high isospin values—is well described by modern shell-model calculations.

20 ≤ A ≤ 38↗
DOE OSTI2020

The convergence of quadrupole rotational invariants from the nuclear shell model

Nuclei exhibit both single-particle and collective degrees of freedom, with the latter often subdivided into vibrational and rotational motions. Experimentally identifying the relative roles of these collective modes is extremely challenging, particularly in the face of possible shape coexistence. Model-independent, invariant quantities describing the deformation of a nucleus in the intrinsic frame have long been known but their determination potentially requires a large quantity of experimental data to achieve convergence. Through comparison with the nuclear shell model, the question of convergence is addressed. Shell-model calculations performed in the sd- and pf-shell model spaces are used to determine electric-quadrupole matrix elements for a multitude of low-lying states using the first 40 states of the relevant spins. Relative contributions to the rotationally invariant quantities from multiple states can therefore be determined. It is found that, on average, the inclusion of four intermediate states results in the leading-order invariant, $\langle\hat{Q^2}\rangle$, converging to within 10% of its true value and the triaxiality term, cos (3δ), converging to its true value, though some variance remains. Higher-order quantities relating to the softness of the nuclear shape are found to converge more slowly. The convergence of quadrupole rotationally invariant sum rules was quantified in the sd- and pf-shell model spaces and indicates the challenge inherent in a full determination of nuclear shape. The present study is limited to relatively small valence spaces. Finally, larger spaces, such as the rare-earth region, potentially offer faster convergence.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Impact of shell structure on the fusion of neutron-rich mid-mass nuclei

The influence of shell effects on fusion of mid-mass nuclei is explored using isotopic chains of K and Ar ions on an oxygen target. Comparison of the reduced excitation functions reveals that the fusion cross section for the open neutron-shell projectile nuclei 41 K and 45 K is systematically larger than for the closed neutron-shell projectiles 39 K and 47 K. Furthermore, the São Paulo fusion model using matter densities from systematics fails to describe the measured excitation functions. Use of more realistic densities from a Dirac-Hartree-Bogoliubov (DHB) approach performs significantly better though it still overpredicts the closed-shell nuclei.

39 ≤ A ≤ 58↗
DOE OSTI2024

Simulation & Analysis of the Hydronic Shell Retrofit System as a Solution for Deep Energy Retrofits and Electrification of Large Multifamily Housing Communities in Cold Climate

Among 32 million multi-family buildings in the United States, approximately 42% have poor or no insulation. Envelope retrofits of these buildings will provide thermal resiliency and enable a pathway to electrification of space heating systems as a result of improved thermal performance. Hydronic Shell (HS) is a technology which combines an insulated retrofit panel with a heating, ventilation and air-conditioning (HVAC) thus enabling both envelope retrofit and space heating electrification. In this study, we used whole building energy simulation to evaluate energy impact of multi-family building retrofit with hydronic shell system. The simulation was performed for four locations of New York, Syracuse, Chicago and Boston. The results from the simulation showed more than 66% cooling energy reduction and more than 88% heating energy reduction from Hydronic Shell retrofit compared to Baseline building in all four locations. This reduction in energy consumption resulted in up to 219 MT reduction in annual CO2 emission. The cost reduction per floor area achieved from HVAC energy consumption reduction using Hydronic Shell retrofit was 0.66 to 0.99 $\$$/ft 2 . The results also showed higher percentage of heating energy reduction comes from the envelope only retrofit and higher percentage of cooling energy reduction comes from the retrofit HVAC system for the four locations under study.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2023

Hard–Soft Core–Shell Architecture Formation from Cubic Cobalt Ferrite Nanoparticles

Cubic bi-magnetic hard–soft core–shell nanoarchitectures were prepared starting from cobalt ferrite nanoparticles, prevalently with cubic shape, as seeds to grow a manganese ferrite shell. The combined use of direct (nanoscale chemical mapping via STEM-EDX) and indirect (DC magnetometry) tools was adopted to verify the formation of the heterostructures at the nanoscale and bulk level, respectively. The results showed the obtainment of core–shell NPs (CoFe 2 O 4 @MnFe 2 O 4 ) with a thin shell (heterogenous nucleation). In addition, manganese ferrite was found to homogeneously nucleate to form a secondary nanoparticle population (homogenous nucleation). This study shed light on the competitive formation mechanism of homogenous and heterogenous nucleation, suggesting the existence of a critical size, beyond which, phase separation occurs and seeds are no longer available in the reaction medium for heterogenous nucleation. These findings may allow one to tailor the synthesis process in order to achieve better control of the materials’ features affecting the magnetic behaviour, and consequently, the performances as heat mediators or components for data storage devices.

36 MATERIALS SCIENCE↗
NASA NTRS1970

Flutter, vibration, and buckling of truncated orthotropic conical shells with generalized elastic edge restraint

A theoretical investigation has been made of the flutter, vibration, and buckling of truncated conical shells with generalized elastic edge restraint. The shell analysis is of the classical Donnell type, in-plane inertias and structural damping are neglected, and the aerodynamic loading is represented by the inviscid two-dimensional quasi-steady approximation. An approximate solution is obtained by the generalized Galerkin method. The accuracy and limitations of the analysis are illustrated by comparing numerical results for buckling an vibration with results of other investigations for various boundary conditions, applied loads, and shell geometries and stiffness. Sufficient numerical results are presented to permit the determination of the flutter condition for simply supported isotropic conical shells for a wide range of cone angle, length-radius ration, and radius-thickness ratio. Results are also presented to indicate some effects of variations in edge restraint, applied loads, and ring or stringer stiffening.

Flutter↗
NASA NTRS2021

Development of a Numerical Modeling Approach for Buckling Analysis of Sandwich Composite Cylindrical Shells with Selected Results

The buckling response of geometrically perfect and imperfect cylindrical sandwich shells can be investigated using nonlinear finite element analyses with two-dimensional general-purpose shell elements. Such analyses are used in the NASA Engineering and Safety Center Shell Buckling Knockdown Factor Project, which has the goal of developing new analysis-based buckling design recommendations for select classes of sandwich composite cylindrical structures under uniaxial compressive load. As such, finite element models of sandwich composite cylinders were developed and analyses were performed to predict the buckling responses of geometrically perfect and imperfect sandwich composite cylinders. The development of the selected finite-element modeling approach for a sandwich composite cylinder is discussed. Buckling-response sensitivity of geometrically imperfect sandwich cylinders for various shell element types were investigated as part of this study. Preliminary results of geometric imperfections influence on buckling response of sandwich cylinders are also presented.

Structural Modeling↗
NASA NTRSDate not supplied

Initial Findings in Full-Shell Active Optics

The realization of active full-shell x-ray optics will provide ground-breaking capability for future missions. Future X-ray missions, such as Lynx, require high angular-resolution, large effective area, and as wide a field of view(FOV) as possible. It is currently not possible to perform high-resolution imaging of both wide and narrow FOVs with a single X-ray telescope. In this paper, we discuss the use of actuators to switch the optical surface of full-shell x-ray optics between prescriptions optimized for narrow-field and wide-field viewing, as well as correct for low-spatial-frequency errors in the optics. Previously, a pathfinder was developed using finite-element modeling(FEM). Using a combination of the model’s influence functions, the capacity of active full-shell optics was shown to switch between prescriptions with 92% accuracy. Another benefit of the analytical pathfinder was its ability to correct low-spatial frequency errors, which comprise a large percentage of the MSFC full-shell x-ray optics root-mean-square (RMS) slope error. In order to verify the pathfinder, a surface-parallel actuator was bonded to a nickel-replicated coupon. After the actuator was bonded to the coupon, the slope of the surface was measured while the actuator was activated. The proof-of-concept demonstrator development, the influence function data, and the resulting implications on the analytical pathfinder are reported and discussed.

X-ray optics↗
DOE OSTI2023

Orthogonal Gelations to Synthesize Core–Shell Hydrogels Loaded with Nanoemulsion‐Templated Drug Nanoparticles for Versatile Oral Drug Delivery

Hydrophobic active pharmaceutical ingredients (APIs) are ubiquitous in the drug development pipeline, but their poor bioavailability often prevents their translation into drug products. Industrial processes to formulate hydrophobic APIs are expensive, difficult to optimize, and not flexible enough to incorporate customizable drug release profiles into drug products. Here, a novel, dual-responsive gelation process that exploits orthogonal thermo-responsive and ion-responsive gelations is introduced. This one-step “dual gelation” synthesizes core–shell (methylcellulose-alginate) hydrogel particles and encapsulates drug-laden nanoemulsions in the hydrogel matrices. In situ crystallization templates drug nanocrystals inside the polymeric core, while a kinetically stable amorphous solid dispersion is templated in the shell. Drug release is explored as a function of particle geometry, and programmable release is demonstrated for various therapeutic applications including delayed pulsatile release and sequential release of a model fixed-dose combination drug product of ibuprofen and fenofibrate. Independent control over drug loading between the shell and the core is demonstrated. This formulation approach is shown to be a flexible process to develop drug products with biocompatible materials, facile synthesis, and precise drug release performance. This work suggests and applies a novel method to leverage orthogonal gel chemistries to generate functional core–shell hydrogel particles.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2022

Challenges and Opportunities of Fe-based Core-Shell Catalysts for Fischer-Tropsch Synthesis

Here, Fe-based catalysts are an active, selective, and low-cost option for tuning Fischer-Tropsch synthesis (FTS) selectivity toward desirable light olefins. By encapsulating Fe within ZSM-5, the resultant core-shell catalysts have the potential to control the product distribution via secondary reactions that occur over the acid sites of the zeolite shell. In this paper, Fe is encapsulated within ZSM-5 via the seed-directed growth technique and characterized with a suite of analytical techniques including Mössbauer spectroscopy and X-ray absorption fine structure (XAFS). Characterization of the core-shell catalysts indicates that some of the Fe-based active phase is destabilized during seed-directed growth, demonstrating the challenges associated with encapsulating an Fe-based active phase within zeolites. However, comparing FTS performance of the core-shell catalyst with the Fe-based control synthesized via incipient wetness impregnation demonstrates improved selectivity toward the desired C 2 -C 4 olefins and C 5+ hydrocarbons.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Ligand-Guided Growth of Alloyed Shells on Intermetallic Seeds as a Route toward Multimetallic Nanocatalysts with Shape-Control

In this work, shape-controlled core@shell PdCu@PtCu nanoparticles (NPs) were synthesized by seed-mediated co-reduction. Specifically, cubic-shaped NPs were achieved by selecting tetraoctylammonium bromide (TOAB) and triphenylphosphine (TPP) as capping ligands. Their roles were investigated by incorporating independently each ligand into the reaction and analyzing the products by transmission electron microscopy (TEM). This analysis revealed that the quasi-spherical PdCu seeds acquired cubic shapes during the synthesis and directed shell deposition. This process was mediated by TPP, which was central to achieving monodisperse NPs with shape-control. The synthesis conditions were modified to tune both the thickness and composition of the shells. Evaluation of the NPs as catalysts for the electrooxidation of formic acid found that the NPs with the thinnest Pt-rich shells gave the highest specific activity, with the nanocubic shape also enhancing performance with respect to the spherical counterpart. These results highlight the benefits of integrating compositional, architectural, and shape-control all in one NP construct.

36 MATERIALS SCIENCE↗