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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 595 records · Page 33
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Massive on-shell supersymmetric scattering amplitudes

We introduce a manifestly little group covariant on-shell superspace for massive particles in four dimensions using the massive spinor helicity formalism. This enables us to construct massive on-shell superfields and fully utilize on-shell symmetry considerations to derive all possible N = 1 three-particle amplitudes for particles of spin as high as one, as well as some simple amplitudes for particles of any spin. Throughout, the conceptual and computational simplicity of this approach is exhibited.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Multidrug Core–Shell Bead: A System for Bacterial Infection Treatment in Fish

This study was developed to improve the durability and bioavailability of polymer matrix containing the antibacterial agent’s bacitracin (BAC), berberine (BER) and sodium nitroprusside (SNP), an ionotropic gelation method was successfully applied to prepare alginate/chitosan core–shell beads. The structure and properties of different core–shell beads were characterized by scanning electron microscopy (SEM), zeta potential, Fourier transform infrared spectroscopy (FTIR), thermal analysis (DSC), swelling tests, bioadhesive assay, release kinetic profile and antibacterial/antibacteriostatic activity in bacterial model. The morphology of beads was investigated by SEM, display relatively spherical shape and revealed rough surface was also observed the appearance of cracks probably caused by partial collapsing of the polymer network during drying. The diameter means particle size observed was around 1.04 ± 0.13 mm, the particles showed a neutral value, around + 0.305 mV. Using UV–Vis technique was observed a high entrapment efficiency of compounds BAC, BER and SNP (> 95%) in the alginate/chitosan core–shell beads. As demonstrated, there is increase in the swelling degree in pH 6.2. The drug release profile showed a pH-dependent release kinetics. At pH 5.0 the most suitable kinetic model is Higuchi, at pH 6.2 a zero-order model is observed, while at pH 7.4 the Korsmeyer–Peppas model present a good fit. The presence of compounds on beads was confirmed using FTIR analyses, and the results indicated that there is no interaction between drugs and vehicle used in the formulation. We can consider after DSC analysis that beads containing BAC, BER and SNP are thermally more stable than separate formulations having the characteristics required for application at room temperature. The release system produced has physical characteristics that allow the storage of the drugs for long periods of time maintaining their chemical and pharmacological properties unchanged. The percentage of adhesion displayed value of 66%, that indicates the improvement in adherence time on the absorbing surfaces to improves drug bioavailability and effectiveness of compounds. In this study is displayed the additive effect between BAC, BER and SNP shown the potential application of compound combinations as an efficient, novel therapeutic tool for antibiotic-resistant bacterial infections. These results indicate that the proposed strategy improves drug bioavailability and effectiveness of compounds in the treatment of fish.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Physicochemical, Microstructural and Thermal Characterization of Chitosan from Blue Crab Shell Waste and Its Bioactivity Characteristics

The aim of the present study was to characterize the chitosan synthesized from blue crab (Callinectes sapidus, Rathbun, 1986) shell waste and to investigate its physicochemical and microstructural analyses as well as its antioxidant and antibacterial potentials. Microstructural and elemental characterization of the synthesized and commercial chitosan powders were performed using fourier transform infra-red spectroscopy, scanning electron microscopy and energy dispersive X-ray spectroscopy. Thermal analysis were done using thermogravimetric analysis. Antioxidant and antimicrobial analysis were done using by DPPH (1,1-diphenyl-2-picrylhydrazyl) free radical scavenging assay and agar well diffusion assay, respectively. The yield of the synthesized chitosan was calculated as 7.47% with moisture and ash contents of 0.151 ± 0.0025% and 0.19 ± 0.01%, respectively. Synthesized chitosan demonstrated the values of degree of deacetylation (71%), water (620.029 ± 52.59%) and fat (437.93 ± 15.92%) binding capacities, solubility (94.15 ± 2.84%), viscosity (463.25 ± 13.10 cPs) and whiteness (90.23 ± 0.27%). Antioxidant activity of synthesized chitosan was found to be moderate (55.30 ± 5.05%) when compared to ascorbic acid standard (87.61 ± 1.34). Chitosan obtained from blue crab shell also showed moderate antibacterial activity against Staphylococcus aureus and Escherichia coli. The findings of the study indicated that blue crab shell waste might be a potentially effective biopolymer source for commercial applications especially in food industry.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Dirac–Fock photoionization parameters for HAXPES applications, Part II: Inner atomic shells

Highlights: • Photoionization parameters are given for inner atomic shells with binding energies ≳ 1.5 keV. • The data are extension of our calculations for use in the HAXPES spectroscopy studies. • Relativistic calculations were performed by the Dirac–Fock method. • Photoionization cross sections were calculated including all multipoles. • The angular distribution parameters were obtained in the quadrupole approximation. - Abstract: Presented here are the photoionization cross sections and parameters of the photoelectron angular distribution for inner atomic subshells with binding energies beyond 1.5 keV in the photon energy range from 2 keV to 12 keV. The calculations are an extension of our previous paper containing the photoionization parameters for comparatively outer shells with binding energies lower than 1.5 keV (Trzhaskovskaya and Yarzhemsky, 2018). The calculations are intended for use in the experimental HAXPES spectroscopy investigations. The up-to-date HAXPES activity tends to increase the photon energy to investigate the deep core levels resulting in a necessity of theoretical consideration of photoionization parameters for inner atomic shells. Our relativistic calculations have been performed by the Dirac–Fock method. The photoionization cross sections have been found including all multipoles of the radiative field while the photoelectron angular distribution parameters have been obtained in the quadrupole approximation. The effect of the hole resulting in the atomic subshell after photoionization has been taken into account using the frozen orbital model.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Simulation of multi-shell fullerenes using Machine-Learning Gaussian Approximation Potential

Multi-shell fullerenes ”buckyonions ” were simulated, starting from initially random configurations, using a density-functional-theory (DFT)-trained machine-learning carbon potential within the Gaussian Approximation Potential (GAP) Framework [Volker L. Deringer and Gábor Csányi, Phys. Rev. B 95, 094203 (2017)]. Fullerenes formed from seven different system sizes, ranging from 60 ~ 3774 atoms, were considered. The buckyonions are formed by clustering and layering starting from the outermost shell and proceeding inward. Inter-shell cohesion is partly due to interaction between delocalized π electrons protruding into the gallery. The energies of the models were validated ex post facto using density functional codes, VASP and SIESTA , revealing an energy difference within the range of 0.02 - 0.08 eV/atom after conjugate gradient energy convergence of the models was achieved with both methods.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2019

Multilayered triangular and quadrilateral flat shell elements based on the Refined Zigzag Theory

The paper presents a class of C 0 -continuous, flat shell elements based on the Refined Zigzag Theory (RZT) for the analysis of multilayered and curved composite and sandwich structures. In this study, the use of the interdependent interpolation strategy allows eliminating the shear-locking phenomenon and introducing the drilling rotation necessary to complete the set of classical nodal degrees of freedom (three displacements and three rotations). Additional kinematic variables are present in RZT, the zigzag rotations around the in-plane axes that measure the normal distortion typical of multilayered structures. An additional “drilling” zigzag rotation is therefore included among the nodal degrees of freedom in order to properly model curved and built-up structures. A stabilization procedure is adopted to suppress spurious zero-energy modes. A three-node triangular and a four-node quadrilateral flat shell element are formulated with 9 degrees of freedom per node. Example problems involving flat and curved multilayered structures are presented and discussed in order to assess the accuracy and convergence properties of the presented elements. Both static response predictions and free vibrations analyses are considered and the comparison is made with analytic RZT solutions, high-fidelity 3D finite element models and FSDT-based flat shell elements.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Self-assembling Shell Proteins PduA and PduJ have Essential and Redundant Roles in Bacterial Microcompartment Assembly

Protein self-assembly is a common and essential biological phenomenon, and bacterial microcompartments present a promising model system to study this process. Bacterial microcompartments are large, protein-based organelles which natively carry out processes important for carbon fixation in cyanobacteria and the survival of enteric bacteria. These structures are increasingly popular with biological engineers due to their potential utility as nanobioreactors or drug delivery vehicles. However, the limited understanding of the assembly mechanism of these bacterial microcompartments hinders efforts to repurpose them for non-native functions. Here, we comprehensively investigate proteins involved in the assembly of the 1,2-propanediol utilization bacterial microcompartment from Salmonella enterica serovar Typhimurium LT2, one of the most widely studied microcompartment systems. We first demonstrate that two shell proteins, PduA and PduJ, have a high propensity for self-assembly upon overexpression, and we provide a novel method for self-assembly quantification. Using genomic knock-outs and knock-ins, we systematically show that these two proteins play an essential and redundant role in bacterial microcompartment assembly that cannot be compensated by other shell proteins. At least one of the two proteins PduA and PduJ must be present for the bacterial microcompartment shell to assemble. We also demonstrate that assembly-deficient variants of these proteins are unable to rescue microcompartment formation, highlighting the importance of this assembly property. Our work provides insight into the assembly mechanism of these bacterial organelles and will aid downstream engineering efforts.

1,2-propanediol utilization MCP↗
DOE OSTI2023

K-shell radiation and bright spot characteristics of high-energy-density Fe-Cr-Ni plasmas influenced by X-pinch load geometry

K-shell radiation is diagnostically advantageous for the study of high-energy-density plasmas. Here, the current work investigates the influence of load geometry on K-shell x-rays in Z-pinch plasmas produced on the 1-MA Zebra generator. Stainless steel (Fe: 69%, Cr: 20%, Ni: 9%) X-pinch wire loads are fielded with an interwire angle of 31° (small-angle) or 62.5° (large-angle), respectively and studied using various x-ray diode, imaging, and spectroscopic diagnostics. The large-angle geometry produced large, individual x-ray-emitting bright spots (> 3 keV) at the wire cross-point averaging areas ≥ 1 mm 2 , with noteworthy soft x-ray (> 0.75 keV) bursts and radiation yields ≤ 14.6 kJ. The small-angle geometry produced multiple x-ray-emitting bright spots extending the pinch axis with smaller average sizes (≤ 0.5 mm 2 ), consistent with stronger current, increased radiation yield (≥ 15.5 kJ), and notable hard x-ray (> 9 keV) bursts, which peak with largest cumulative bright spot size. Spectroscopic analysis is performed with non-LTE collisional-radiative modeling, indicating a cold, nonthermal plasma region radiating from neutral to Ne-like ions, a hot, thermal region radiating from Fe and Cr He- and Li-like ions, and an intermediate region radiating Kα satellites from Li-like to O-like ions. Modeling of the nonthermal and satellite features imply a fractional hot electron abundance ~0.1% and ~0.5% for large- and small-angle geometries, respectively. Relative intensity analysis is performed on Heα and Kα lines, revealing intensity ratios that deviate from the original wire composition. Optical depth estimates allude to optically thick, thermal K-shell plasmas with densities consistent with non-LTE modeling.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2023

Evidence of off-shell Higgs boson production from ZZ leptonic decay channels and constraints on its total width with the ATLAS detector

This Letter reports on a search for off-shell production of the Higgs boson using 139 fb —1 of $pp$ collision data at $\sqrt{s}$ = 13 TeV collected by the ATLAS detector at the Large Hadron Collider. The signature is a pair of $\overline{Z}$ bosons, with contributions from both the production and subsequent decay of a virtual Higgs boson and the interference of that process with other processes. The two observable final states are $\overline{Z}$ $\overline{Z}$ → 4$\ell$ and $\overline{Z}$ $\overline{Z}$ → 2$\ell$2$ν$ with $\ell$ = $e$ or $μ$. In the $\overline{Z}$ $\overline{Z}$ → 4$\ell$ final state, a dense Neural Network is used to enhance analysis sensitivity with respect to matrix element-based discrimination. The backgroundonly hypothesis is rejected with an observed (expected) significance of 3.3 (2.2) standard deviations, representing experimental evidence for off-shell Higgs boson production. Assuming that no new particles enter the production of the virtual Higgs boson, its total width can be deduced from the measurement of its off-shell production cross-section. The measured total width of the Higgs boson is ${4.5}_{—2.5}^{+3.3}$ MeV, and the observed (expected) upper limit on the total width is found to be 10.5 (10.9) MeV at 95% confidence level.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Constraining off-shell Higgs boson production and the Higgs boson total width using WW → ℓνℓν final states with the ATLAS detector

A measurement of off-shell Higgs boson production is performed in the H* → WW channel. The measurement uses a proton–proton collision dataset with an integrated luminosity of 140 fb -1 collected at a centre-of-mass energy of 13 TeV by the ATLAS detector at the Large Hadron Collider. Final states in which both W bosons decay leptonically are targeted, and events are categorised based on the flavour of the final-state leptons, the jet multiplicity, and the output of neural network-based classifiers. The data are found to be compatible with the Standard Model expectation. An observed (expected) upper bound on the 95 % symmetric confidence level interval is set on the rate of off-shell Higgs boson production at a value of 3.4 (4.4) times the Standard Model prediction. These results are combined with the results from the measurement of on-shell Higgs boson production in the same final states to obtain an observed (expected) upper bound at 95 % confidence level on the Higgs boson total width of 13.1 (17.3) MeV.

Aad, G. [Aix-Marseille Univ., Marseille (France)] ↗
DOE OSTI2025

No evidence of a reduction in the dipole polarisability at shell closures

Photoabsorption reactions have a long and productive history as probes of the response of nuclei to electromagnetic fields. In recent years, there has been a suggestion that the dipole polarisability may be reduced at shell closures, potentially due to the reduced level density. In the current paper, more recent photoabsorption strengths are reanalysed including nuclei on closed proton shells to search for a similar reduction. The previously reported reduction is not reproduced. We conclude that the previously observed reduction may be due to incomplete evaluations of the photoabsorption due to missing cross section contributions and experimental artefacts. More experimental data are necessary to draw a firm conclusion about whether shell effects persist into high excitation energies, especially data which can obviate any systematic effects and look at relative photoabsorption strengths between nuclei.

Giant dipole response↗
DOE OSTI2022

Growth and structural transitions of core-shell nanorods in nanocrystalline Al-Ni-Y

Unique nanorod precipitates with a core-shell structure are found to nucleate from the grain boundaries of a bulk nanocrystalline Al-Ni-Y alloy fabricated via powder consolidation, contributing significantly to stabilization and strengthening. The local structure, chemistry, and evolution of these features during annealing are reported here. In the as-consolidated state, the nanorods can be either structurally ordered or disordered, yet a consistent chemical patterning is found where the core is primarily Al plus C while the shell is enriched with Y. As annealing time increases, more nanorods transform to an ordered structure as they coarsen while the core composition remains unchanged. In contrast, the shell chemistry transitions from Y-rich to Ni-rich with longer annealing treatments, most likely due to the different diffusivities of Y and Ni in Al. Furthermore, a spatial and chemical correlation between the nanorods and amorphous complexions is observed, suggesting that these complexions serve as preferential nucleation sites.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Local Electric Field Effects on Water Dissociation in Bipolar Membranes Studied Using Core–Shell Catalysts

The local electric field strength is thought to affect the rate of water dissociation (WD) in bipolar membranes (BPMs) at the catalyst–nanoparticle surfaces. Here, we study core–shell nanoparticles, where the core is metallic, semiconducting, or insulating, to understand this effect. The nanoparticle cores were coated with a WD catalyst layer (TiO2 or HfO2) via atomic layer deposition (ALD), and the morphology was imaged with transmission electron microscopy. Irrespective of the core material, these core–shell catalysts displayed comparable WD overpotentials at optimal mass loading, despite the hypothesized differences in the electric field strength across the catalyst particle suggested by continuum electrostatic simulations. Substantial atomic interdiffusion between the core and shell was ruled out by X-ray absorption spectroscopy, X-ray photoelectron spectroscopy, and diffuse reflectance optical measurements. However, the optimal mass loading of catalyst was roughly 1 order of magnitude higher for the conductive and high dielectric core materials than for the low dielectric insulating cores. These findings are consistent with the hypothesis that electric field screening within the core material focuses the electric field drop between particles such that larger film thicknesses can be tolerated. Collectively, these data support the idea that it is the local electric field at the molecular level that controls proton-transfer rates and that the metal core/dielectric-shell constructs introduced here modulate that field. Further materials and synthetic design may enable optimization of the electric field strength across the proton-transfer trajectory at the material surface.

Sarma, Prasad V↗
DOE OSTI2025

Probing the Solvation Shells of Lithium Ions in Glyme-Based Electrolytes

Glymes have been extensively studied as solvents for Li-battery electrolytes, most recently in equimolar mixtures with lithium bis(trifluoromethanesulfonyl)imide (LiTFSI), due to their ability to form stable solvates. However, directly quantifying free and coordinated glyme molecules in the liquid state has been challenging due to several experimental limitations. Here, in this work, new vibrational probes are demonstrated for studying the solvation structures of diglyme and triglyme in LiTFSI electrolytes. These IR probes make use of an amine group to report the solvation state of glymes at salt-to-solvent molar ratios ranging from 1:5 to 1:10. Characterization of the thermodynamic properties of the solvent exchange occurring in the first solvation shell of lithium ions (Li + ) showed an equilibrium constant for these probes close to unity at room temperature. This result demonstrates that the probes exhibit a similar solvation behavior to their glyme analogue. Concentration dependence studies also revealed a lack of significant amounts of contact ion pairs at the studied concentrations. Moreover, the first solvation shell of Li + appears to be formed by two partially chelating glyme molecules, establishing that even triglyme with multiple chelation sites does not fully coordinate the cation. Complementary molecular dynamics (MD) simulations agree with the experimental results and suggest that at these concentrations, TFSI – predominantly forms solvent-separated ion pairs. However, the simulations do not properly capture the partial solvation structure of the glyme molecules in the solvation shell of Li + as derived from the experiments.

electrolytes↗
DOE OSTI2020

Hollow Au Nanosphere-Cu 2 O Core–Shell Nanostructures with Controllable Core Surface Morphology

Design of metal-semiconductor interfaces and heterostructures is of strong interest for various catalytic applications including photocatalysis. Here, a series of hollow Au nanosphere (HGN)-Cu 2 O core-shell nanostructures with varying core surface rugosities are synthesized and investigated for possible photocatalytic applications. HGN surface rugosity is tuned by pH modification during galvanic exchange, and carboxyl groups are utilized as coordination sites to deposit uniform Cu 2 O shells onto the gold surfaces. Final core-shell structures are verified by transmission electron microscopy (TEM), scanning electron microscopy (SEM), energy-dispersive X-ray spectrometry (EDS), and X-ray diffraction (XRD). Information regarding chemical state and electronic band structure is acquired by X-ray photoelectron spectroscopy (XPS) and ultraviolet photoelectron spectroscopy (UPS). Ultrafast transient absorption (TA) reveals that charge separation in bumpy HGN (bHGN)-Cu 2 O may effectively provide longer-lived photoexcited carriers, offering great potential for utilization in advanced photocatalytic processes.

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

Dye Encapsulation in Fluorescent Core–Shell Silica Nanoparticles as Probed by Fluorescence Correlation Spectroscopy

Synthetic advances in the formation of ultrasmall (<10 nm) fluorescent poly(ethylene glycol)-coated (PEGylated) core–shell silica nanoparticles (SNPs), enabling improved particle size and surface chemical property control, have led to successful clinical translation of SNPs as diagnostic probes in oncology. Despite the success of such probes, details of the dye incorporation and resulting silica architecture are still poorly understood. Here, we employ afterpulse-corrected fluorescence correlation spectroscopy (FCS) to monitor fast fluorescence fluctuations (lag times <10 –5 s) of the negatively charged cyanine dye Cy5 as a probe to study such details for dye encapsulation in 5 nm silica cores of PEGylated core–shell SNPs (C dots). Upon deposition of additional silica shells over the silica core, we find that the amplitude of photoinduced cis–trans isomerization decreases, suggesting that the Cy5 dyes are located near or on the surface of the original SNP cores. In combination with time-correlated fluorescence decay measurements, we deduce radiative and nonradiative rates of the Cy5 dye in these particles. Finally, results demonstrate that FCS is a well-suited tool to investigate aspects of the photophysics of fluorescent nanoparticles, and that conformational changes of cyanine dyes like Cy5 are excellent indicators for the local dye environment within ultrasmall SNPs.

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

Formation of Larger Solvation Shells in a LiFSI Salt Solution for Enhanced Li + Transport

Electrodes and electrolytes in Li-ion batteries (LIBs) are crucial for their electrochemical performance, and fabricating these materials to achieve the desired properties for improved efficiency is challenging. A recent study published in Nature ( Nature 2024, 627, 101−107) outlined guidelines for designing an electrolyte using fluoroacetonitrile (FACN), a small-molecule solvent with low solvation energy. This characteristic enables the formation of an anion-rich inorganic interphase in a 1.3 M lithium bis(fluorosulfonyl)imide (LiFSI) solution, facilitating higher ionic conductivity, even at low temperatures. The formation of a ligand channel was postulated and demonstrated in the simulation due to the attraction of small solvent molecules from the secondary solvation shell to the Li + ion in the primary solvation shell, thereby enhancing Li + transport. While that study primarily focused on Li + ion behavior in LIBs, the behavior of FACN in solutions with different lithium salts and what makes LiFSI in FACN outperform other systems remain to be explored. In conclusion, using an experimental technique sensitive to FACN molecules, here we directly observe formation of larger solvation shells in a LiFSI solution compared to the Li salts with different anions, consistent with the postulated ligand-channel-mechanism and potentially paving the way to achieving enhanced ionic conductivity and energy density during LIB operation.

Batteries↗
DOE OSTI2026

Electron–Ion Covariance Reveals Geometry-Resolved Inner-Shell Spectra in CS 2 Photodissociation

The chemical shifts of inner-shell atomic orbitals are highly sensitive to chemical bonding and molecular structure. In evolving systems, however, the spectra of distinct molecular species and geometries overlap, obscuring the underlying chemical dynamics. Here we demonstrate the use of electron–ion covariance analysis to combine the structural sensitivity of Coulomb explosion imaging with inner-shell spectroscopy, yielding geometry-specific spectra of transient and product species. We apply this approach to the excited state dynamics of CS 2 probed by ionization above the S 2p edge. Electron–ion covariance with time- and momentum-selected S + and S 2+ ions isolates distinct S 2p photoelectron spectra for ground-state CS 2 , bent photoexcited CS 2 , the CS photoproduct, and bare atomic sulfur ─ species whose spectra overlap strongly in the channel-averaged measurement. Clear chemical shifts are observed in the covariance photoelectron spectrum for each of these species, all of which are consistent with high-level calculations. Here, by extracting the atomic S contribution to the photoelectron spectrum in a finely time-resolved manner we can disentangle this contribution to the overall time-resolved photoelectron spectrum as the photodissociation proceeds. These results demonstrate the promise of electron–ion covariance as a general approach to geometry-resolved inner-shell spectroscopy, opening a route to tracking structural evolution through chemical shifts in complex photoexcited molecules.

Ionization↗