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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 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Core–shell interaction and its impact on the optical absorption of pure and doped core-shell CdSe/ZnSe nanoclusters

The structural, electronic, and optical properties of core-shell nanoclusters, (CdSe){sub x}@(CdSe){sub y} and their Zn-substituted complexes of x = 2–4 and y = 16–28, were studied with density functional theory calculations. The substitution was applied in the cores, the shells, and/or the whole clusters. All these clusters are characterized by their core-shell structures in which the core-shell interaction was found different from those in core or in shell, as reflected by their bondlengths, volumes, and binding energies. Moreover, the core and shell combine together to compose a new cluster with electronic and optical properties different from those of separated individuals, as reflected by their HOMO-LUMO gaps and optical absorptions. With the substitution of Cd by Zn, the structural, electronic, and optical properties of clusters change regularly. The binding energy increases with Zn content, attributed to the strong Zn–Se bonding. For the same core/shell, the structure with a CdSe shell/core has a narrower gap than that with a ZnSe shell/core. The optical absorption spectra also change accordingly with Zn substitution. The peaks blueshift with increasing Zn concentration, accompanying with shape variations in case large number of Cd atoms are substituted. Our calculations reveal the core-shell interaction and its influence on the electronic and optical properties of the core-shell clusters, suggesting a composition–structure–property relationship for the design of core-shell CdSe and ZnSe nanoclusters.

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

Bright x-ray stainless steel K-shell source development at the National Ignition Facility

High x-ray conversion efficiency (XRCE) K-shell sources are being developed for high energy density experiments for use as backlighters and for the testing of materials exposed to high x-ray fluxes and fluences. Recently, sources with high XRCE in the K-shell x-ray energy range of iron and nickel were investigated at the National Ignition Facility (NIF). The x-ray conversion efficiency in the 5–9 keV spectral range was determined to be 6.8% ± 0.3%. These targets were 4.1 mm diameter, 4 mm tall hollow epoxy tubes having a 50 μm thick wall supporting a tube of 3 to 3.5 μm thick stainless steel. The NIF laser deposited ∼460 kJ of 3ω light into the target in a 140 TW, 3.3 ns square pulse. The absolute x-ray emission of the source was measured by two calibrated Dante x-ray spectrometers. Time resolved images filtered for the Fe K-shell were recorded to follow the heating of the target. Time integrated high-resolution spectra were recorded in the K-shell range.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2018

In Situ Transmission Electron Microscopy of Oxide Shell-Induced Pore Formation in (De)lithiated Silicon Nanowires

Silicon (Si) nanowires with a silicon oxide (SiOx) shell were observed in situ during lithiation and delithiation using transmission electron microscopy (TEM). The oxide shell constrains the volume expansion, which prevents full lithiation of the nanowire and retention of a crystalline Si core. Pores form in the amorphized silicon upon the first delithiation. We propose that this is caused by a high barrier to vacancy migration in the SiOx shell, which prevents vacancies formed during delithiation from transporting through the shell to the nanowire surface. These in situ studies demonstrate the importance of the direct observation of structural changes that occur in a material during cycling upon the addition of a coating.

Adkins, Emily R.↗
DOE OSTI2023

Kinetic Growth of Multicomponent Microcompartment Shells

An important goal of systems and synthetic biology is to produce high value chemical species in large quantities. Microcompartments, which are protein nanoshells encapsulating catalytic enzyme cargo, could potentially function as tunable nanobioreactors inside and outside cells to generate these high value species. Modifying the morphology of microcompartments through genetic engineering of shell proteins is one viable strategy to tune cofactor and metabolite access to encapsulated enzymes. However, this is a difficult task without understanding how changing interactions between the many different types of shell proteins and enzymes affect microcompartment assembly and shape. Here, we use multiscale molecular dynamics and experimental data to describe assembly pathways available to microcompartments composed of multiple types of shell proteins with varied interactions. As the average interaction between the enzyme cargo and the multiple types of shell proteins is weakened, the shell assembly pathway transitions from (i) nucleating on the enzyme cargo to (ii) nucleating in the bulk and then binding the cargo as it grows to (iii) an empty shell. Atomistic simulations and experiments using the 1,2-propanediol utilization microcompartment system demonstrate that shell protein interactions are highly varied and consistent with our multicomponent, coarse-grained model. Furthermore, our results suggest that intrinsic bending angles control the size of these microcompartments. Altogether, our simulations and experiments provide guidance to control microcomparmtent size and assembly by modulating the interactions between shell proteins.

defects↗
DOE OSTI2015

Bell-Plesset effects in Rayleigh-Taylor instability of finite-thickness spherical and cylindrical shells

Bell-Plesset (BP) effects account for the influence of global convergence or divergence of the fluid flow on the evolution of the interfacial perturbations embedded in the flow. The development of the Rayleigh-Taylor instability in radiation-driven spherical capsules and magnetically-driven cylindrical liners necessarily includes a significant contribution from BP effects due to the time dependence of the radius, velocity, and acceleration of the unstable surfaces or interfaces. An analytical model is presented that, for an ideal incompressible fluid and small perturbation amplitudes, exactly evaluates the BP effects in finite-thickness shells through acceleration and deceleration phases. The time-dependent dispersion equations determining the “instantaneous growth rate” are derived. It is demonstrated that by integrating this approximate growth rate over time, one can accurately evaluate the number of perturbation e-foldings during the inward acceleration phase of the implosion. As a result, in the limit of small shell thickness, exact thin-shell perturbationequations and approximate thin-shell dispersion equations are obtained, generalizing the earlier results [E. G. Harris, Phys. Fluids 5, 1057 (1962); E. Ott, Phys. Rev. Lett. 29, 1429 (1972); A. B. Bud'ko et al., Phys. Fluids B 2, 1159 (1990)].

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Constraints on the off-shell Higgs boson signal strength in the high-mass ZZ and WW final states with the ATLAS detector

The measurements of the ZZ and WW final states in the mass range above the \(2m_Z\) and \(2m_W\) thresholds provide a unique opportunity to measure the off-shell coupling strength of the Higgs boson. This paper presents constraints on the off-shell Higgs boson event yields normalised to the Standard Model prediction (signal strength) in the \(ZZ \rightarrow 4\ell \), \(ZZ\rightarrow 2\ell 2\nu \) and \(WW\rightarrow e\nu \mu \nu \) final states. The result is based on pp collision data collected by the ATLAS experiment at the LHC, corresponding to an integrated luminosity of 20.3 fb\(^{-1}\) at a collision energy of \(\sqrt{s}=8\) TeV. Using the \(CL_s\) method, the observed 95 \(\%\) confidence level (CL) upper limit on the off-shell signal strength is in the range 5.1–8.6, with an expected range of 6.7–11.0. In each case the range is determined by varying the unknown \(gg\rightarrow ZZ\) and \(gg\rightarrow WW\) background K-factor from higher-order quantum chromodynamics corrections between half and twice the value of the known signal K-factor. Assuming the relevant Higgs boson couplings are independent of the energy scale of the Higgs boson production, a combination with the on-shell measurements yields an observed (expected) 95 \(\%\) CL upper limit on \(\Gamma _H/\Gamma _H^{\mathrm {SM}}\) in the range 4.5–7.5 (6.5–11.2) using the same variations of the background K-factor. Assuming that the unknown \(gg\rightarrow VV\) background K-factor is equal to the signal K-factor, this translates into an observed (expected) 95 \(\%\) CL upper limit on the Higgs boson total width of 22.7 (33.0) MeV.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2016

AGAINST THE WIND: RADIO LIGHT CURVES OF TYPE IA SUPERNOVAE INTERACTING WITH LOW-DENSITY CIRCUMSTELLAR SHELLS

For decades a wide variety of observations spanning the radio through optical and on to the X-ray have attempted to uncover signs of type Ia supernovae (SNe Ia) interacting with a circumstellar medium (CSM). The goal of these studies is to constrain the nature of the hypothesized SN Ia mass-donor companion. A continuous CSM is typically assumed when interpreting observations of interaction. However, while such models have been successfully applied to core-collapse SNe, the assumption of continuity may not be accurate for SNe Ia, because shells of CSM could be formed by pre-supernova eruptions (novae). In this work, we model the interaction of SNe with a spherical, low-density, finite-extent CSM and create a suite of synthetic radio synchrotron light curves. We find that CSM shells produce sharply peaked light curves. We also identify a fiducial set of models that obey a common evolution and can be used to generate radio light curves for an interaction with an arbitrary shell. The relations obeyed by the fiducial models can be used to deduce CSM properties from radio observations; we demonstrate this by applying them to the nondetections of SN 2011fe and SN 2014J. Finally, we explore a multiple shell CSM configuration and describe its more complicated dynamics and the resultant radio light curves.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Engineering Ultrathin Alloy Shell in Au@AuPd Core-Shell Nanoparticles for Efficient Plasmon-Driven Photocatalysis

Bimetallic core-shell nanoparticles (NPs) possessing a synergetic coupling of plasmonic and catalytic metals have emerged as promising prototypes for efficient plasmon-driven photocatalysis. Here, Au@AuPd core-shell NPs composed of Au core NP and ultrathin AuPd shell are introduced to acquire improved light utilization efficiency in photocatalytic selective oxidation. With systematical control of the composition of the ultrathin alloy shell, it reveals that the Au@AuPd core-shell NPs with 10 at% Pd (in the single-atom alloy regime) is an effective nanostructure capable of maximizing the quantum yield of plasmon-induced light absorption and optimizing the surface electronic structure for catalytic reactions. This controlled system provides new insights into shell engineering for enhancing photocatalytic performance via the regulation of energy funneling processes in core-shell nanocatalysts.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Dye-Sensitized Core/Active Shell Upconversion Nanoparticles for Optogenetics and Bioimaging Applications

Near Infrared (NIR) dye-sensitized upconversion nanoparticles (UCNPs) have recently been proposed in order to broaden the absorption range and to boost upconversion efficiency. However, implementing this strategy has been limited only to bare core UCNP structures that are faintly luminescent. Herein, we report on an approach to achieve significantly enhanced upconversion luminescence in dye-sensitized core-active shell UCNPs with a broadened absorption range via the doping of ytterbium ions in the UCNP shell in order to bridge the energy transfer from the dye to the UCNP core. As a result, we have been able to synergize the two most practical upconversion booster effectors (dye-sensitizing and core/shell enhancement). The absolute quantum yield of our dye-sensitized core/active shell UCNPs at 800 nm was determined to be ~6% at 2 W/cm2, about 33 times larger than the highest value reported to date for existing 800 nm excitable UCNPs. Moreover, for the first time, by using dye-sensitized core/active shell UCNP embedded poly(methyl methacrylate) polymer implantable systems, we successfully shifted the optogenetic neuron excitation window to a wavelength that is compatible with deep tissue penetrable near the infrared wavelength at 800 nm. Finally, amphiphilic triblock copolymer, Pluronic F127 coatings permit the transfer of hydrophobic UCNPs into water, resulting in water-soluble nanoparticles with well-preserved optical property in aqueous solution. We believe that this research offers a new solution to enhance upconversion efficiency for photonic and biophotonic purposes and opens up new opportunities to use UCNPs as a NIR relay for optogenetic applications.

Wu, Xiang↗
DOE OSTI2018

Progress Toward Fabrication of Machined Metal Shells for the First Double-Shell Implosions at the National Ignition Facility

The double-shell platform fielded at the National Ignition Facility requires developments in new machining techniques and robotic assembly stations to meet the experimental specifications. Current double-shell target designs use a dense high-Z inner shell, a foam cushion, and a low-Z outer shell. The design requires that the inner shell be gas filled using a fill tube. This tube impacts the entire machining and assembly design. Other intermediate physics designs have to be fielded to answer physics questions and advance the technology to be able to fabricate the full point design in the near future. One of these intermediate designs is a mid-Z imaging design. The methods of designing, fabricating, and characterizing each of the major components of an imaging double shell are discussed with an emphasis on the fabrication of the machined outer metal shell.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Linking the Salmonella enterica 1,2-Propanediol Utilization Bacterial Microcompartment Shell to the Enzymatic Core via the Shell Protein PduB

Bacterial microcompartments (MCPs) are protein-based organelles that house the enzymatic machinery for metabolism of niche carbon sources, allowing enteric pathogens to outcompete native microbiota during host colonization. While much progress has been made toward understanding MCP biogenesis, questions still remain regarding the mechanism by which core MCP enzymes are enveloped within the MCP protein shell. Here, we explore the hypothesis that the shell protein PduB is responsible for linking the shell of the 1,2-propanediol utilization (Pdu) MCP from Salmonella enterica serovar Typhimurium LT2 to its enzymatic core. Using fluorescent reporters, we demonstrate that all members of the Pdu enzymatic core are encapsulated in Pdu MCPs. We also demonstrate that PduB is critical for linking the entire Pdu enzyme core to the MCP shell. Using MCP purifications, transmission electron microscopy, and fluorescence microscopy, we find that shell assembly can be decoupled from the enzymatic core, as apparently empty MCPs are formed in Salmonella strains lacking PduB. Mutagenesis studies reveal that PduB is incorporated into the Pdu MCP shell via a conserved, lysine-mediated hydrogen bonding mechanism. Finally, growth assays and system-level pathway modeling reveal that unencapsulated pathway performance is strongly impacted by enzyme concentration, highlighting the importance of minimizing polar effects when conducting these functional assays. Together, these results provide insight into the mechanism of enzyme encapsulation within Pdu MCPs and demonstrate that the process of enzyme encapsulation and shell assembly are separate processes in this system, a finding that will aid future efforts to understand MCP biogenesis.

1, 2-propanediol utilization↗
DOE OSTI2015

Core–shell Ag@SiO{sub 2} nanoparticles of different silica shell thicknesses: Preparation and their effects on photoluminescence of lanthanide complexes

Highlights: • Ag@SiO{sub 2} nanoparticles of different silica shell thicknesses were prepared via the Stöber process. • Sm and Dy complexes with benzoate, 1,10-phenanthroline and 2,2′-bipyridine were synthesized. • The complex-doped Ag@SiO{sub 2} composites show stronger luminescent intensities than pure complexes. • The luminescent intensities of the composites strongly depend on the SiO{sub 2} shell thickness. - Abstract: Three kinds of almost spherical core–shell Ag@SiO{sub 2} nanoparticles of different silica shell thicknesses (10, 25 and 80 nm) were prepared via the Stöber process. The Ag core nanoparticles were prepared by reducing silver nitrate with sodium citrate. The size, morphology and structure of core–shell Ag@SiO{sub 2} nanoparticles were characterized by transmission electron microscopy. Subsequently, eight kinds of lanthanide complexes with benzoate, 1,10-phenanthroline and 2,2′-bipyridine were synthesized. The composition of the lanthanide complexes was characterized by elemental analysis, IR and UV spectra. Finally, lanthanide complexes were attached to the surface of Ag@SiO{sub 2} nanoparticles to form lanthanide-complex-doped Ag@SiO{sub 2} nanocomposites. The results show that the complex-doped Ag@SiO{sub 2} nanocomposites display much stronger luminescence intensities than the lanthanide complexes. Furthermore, the luminescence intensities of the lanthanide-complex-doped Ag@SiO{sub 2} nanocomposites with SiO{sub 2} shell thickness of 25 nm are stronger than those of the nanocomposites with SiO{sub 2} shell thickness of 10 and 80 nm.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2024

Comparative Pore Structure and Dynamics for Bacterial Microcompartment Shell Protein Assemblies in Sheets or Shells

Bacterial microcompartments (BMCs) are protein-bound organelles found in some bacteria that encapsulate enzymes for enhanced catalytic activity. These compartments spatially sequester enzymes within semipermeable shell proteins, analogous to many membrane-bound organelles. The shell proteins assemble into multimeric tiles; hexamers, trimers, and pentamers, and these tiles self-assemble into larger assemblies with icosahedral symmetry. While icosahedral shells are the predominant form in vivo , the tiles can also form nanoscale cylinders or sheets. The individual multimeric tiles feature central pores that are key to regulating transport across the protein shell. Our primary interest is to quantify pore shape changes in response to alternative component morphologies at the nanoscale. We used molecular modeling tools to develop atomically detailed models for both planar sheets of tiles and curved structures representative of the complete shells found in vivo . Subsequently, these models were animated using classical molecular dynamics simulations. From the resulting trajectories, we analyzed the overall structural stability, water accessibility to individual residues, water residence time, and pore geometry for the hexameric and trimeric protein tiles from the Haliangium ochraceu m model BMC shell. These exhaustive analyses suggest no substantial variation in pore structure or solvent accessibility between the flat and curved shell geometries. We additionally compare our analysis to hydroxyl radical footprinting data to serve as a check against our simulation results, highlighting specific residues where water molecules are bound for a long time. Although with little variation in morphology or water interaction, we propose that the planar and capsular morphology can be used interchangeably when studying permeability through BMC pores.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗