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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 559 records · Page 31
All sourcesNASA NTRSDOE OSTI
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↗
DOE OSTI2020

Engineering Directionality in Quantum Dot Shell Lasing Using Plasmonic Lattices

In this paper, we report how the direction of quantum dot (QD) lasing can be engineered by exploiting high-symmetry points in plasmonic nanoparticle (NP) lattices. The nanolaser architecture consists of CdSe-CdS core-shell QD layers conformally coated on two-dimensional square arrays of Ag NPs. Using waveguide-surface lattice resonances (W-SLRs) near the Δ point in the Brillouin zone as optical feedback, we achieved lasing from the gain in CdS shells at off-normal emission angles. Changing the periodicity of the plasmonic lattices enables other high-symmetry points (Γ or M) of the lattice to overlap with the QD shell emission, which facilitates tuning of the lasing direction. We also increased the thickness of the QD layer to introduce higher order W-SLR modes with additional avoided crossings in the band structure, which expands the selection of cavity modes for any desired lasing emission angle.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2022

Colloidal Quantum Shells: An Emerging 2D Semiconductor for Energy Applications

Low-dimensional semiconductors hold strong promise for future energy applications. These nanomaterials are inexpensive to process and offer a broad spectrum of attractive quantum-mechanical properties. The notorious problem of low-dimensional nanostructures, however, lies in their limited performance under high energetic loads, when more than one exciton per particle is created. Multiple excitons undergo fast annihilation, causing efficiently roll-off in energy-intensive applications, including high-brightness LEDs, X-ray scintillators, and solar cells. In this prospective, we will highlight an emerging type of low-dimensional semiconductors that allows avoiding such multi-exciton (MX) energy losses. Recently demonstrated colloidal quantum shells benefit from the spatial separation of multiple excitons, which leads to extraordinary improvements to MX lifetimes and MX quantum yield. This makes quantum shell morphology an attractive candidate for solution-processed optical and electrical devices. In this Focus Review, we compare the optoelectronic properties of quantum shells against other low-dimensional semiconductors and discuss their emerging opportunities in solid-state lighting and energy-harvesting applications.

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

Electronic and Spintronic Open-Shell Macromolecules, Quo Vadis ?

Open-shell macromolecules (i.e., polymers containing radical sites either along their backbones or at the pendant sites of repeat units) have attracted significant attention owing to their intriguing chemical and physical (e.g., redox, optoelectronic, and magnetic) properties, and they have been proposed and/or implemented in a wide range of potential applications (e.g., energy storage devices, electronic systems, and spintronic modules). These successes span multiple disciplines that range from advanced macromolecular chemistry through nanoscale structural characterization and on to next-generation solid-state physics and the associated devices. In turn, this has allowed different scientific communities to expand the palette of radical-containing polymers relatively quickly. However, critical gaps remain on many fronts, especially regarding the elucidation of key structure–property–function relationships that govern the underlying electrochemical, optoelectronic, and spin phenomena in these materials systems. Here, we highlight vital developments in the history of open-shell macromolecules to explain the current state of the art in the field. Moreover, we provide a critical review of the successes and bring forward open opportunities that, if solved, could propel this class of materials in a meaningful manner. Finally, we provide an outlook to address where it seems most likely that open-shell macromolecules will go in the coming years. Furthermore, our considered view is that the future of radical-containing polymers is extremely bright and the addition of talented researchers with diverse skills to the field will allow these materials and their end-use devices to have a positive impact on the global science and technology enterprise in a relatively rapid manner.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Smooth trends in fermium charge radii and the impact of shell effects

The quantum-mechanical nuclear-shell structure determines the stability and limits of the existence of the heaviest nuclides with large proton numbers Z ≳ 100. Shell effects also affect the sizes and shapes of atomic nuclei, as shown by laser spectroscopy studies in lighter nuclides. However, experimental information on the charge radii and the nuclear moments of the heavy actinide elements, which link the heaviest naturally abundant nuclides with artificially produced superheavy elements, is sparse. Here we present laser spectroscopy measurements along the fermium (Z = 100) isotopic chain and an extension of data in the nobelium isotopic chain (Z = 102) across a key region. Multiple production schemes and different advanced techniques were applied to determine the isotope shifts in atomic transitions, from which changes in the nuclear mean-square charge radii were extracted. A range of nuclear models based on energy density functionals reproduce well the observed smooth evolution of the nuclear size. Both the remarkable consistency of model prediction and the similarity of predictions for different isotopes suggest a transition to a regime in which shell effects have a diminished effect on the size compared with lighter nuclei.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Highly efficient semi-hydrogenation in strained ultrathin PdCu shell and the atomic deciphering for the unlocking of activity-selectivity

Excellent ethylene selectivity in acetylene semi-hydrogenation is often obtained at the expense of activity. To break the activity-selectivity trade-off, precise control and in-depth understanding of the three-dimensional atomic structure of surfacial active sites are crucial. Here, we designed a novel Au@PdCu core–shell nanocatalyst featuring diluted and stretched Pd sites on the ultrathin shell (1.6 nm), which showed excellent reactivity and selectivity, with 100% acetylene conversion and 92.4% ethylene selectivity at 122 °C, and the corresponding activity was 3.3 times higher than that of the PdCu alloy. The atomic three-dimensional decoding for the activity-selectivity balance was revealed by combining pair distribution function (PDF) and reverse Monte Carlo simulation (RMC). The results demonstrate that a large number of active sites with a low coordination number of Pd–Pd pairs and an average 3.25% tensile strain are distributed on the surface of the nanocatalyst, which perform a pivotal function in the simultaneous improvement of hydrogenation activity and ethylene selectivity. Our work not only develops a novel strategy for unlocking the linear scaling relation in heterogeneous catalysis but also provides a paradigm for atomic 3D understanding of lattice strain in core–shell nanocatalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Turbulent dynamo action and its effects on the mixing at the convective boundary of an idealized oxygen-burning shell

Convection is one of the most important mixing processes in stellar interiors. Hydrodynamic mass entrainment can bring fresh fuel from neighboring stable layers into a convection zone, modifying the structure and evolution of the star. Because flows in stellar convection zones are highly turbulent, multidimensional hydrodynamic simulations are fundamental to accurately capture the physics of mixing processes. Under some conditions, strong magnetic fields can be sustained by the action of a turbulent dynamo, adding another layer of complexity and possibly altering the dynamics in the convection zone and at its boundaries. In this study, we used our fully compressible S EVEN -L EAGUE H YDRO code to run detailed and highly resolved three-dimensional magnetohydrodynamic simulations of turbulent convection, dynamo amplification, and convective boundary mixing in a simplified setup whose stratification is similar to that of an oxygen-burning shell in a star with an initial mass of 25 M ⊙ . We find that the random stretching of magnetic field lines by fluid motions in the inertial range of the turbulent spectrum (i.e., a small-scale dynamo) naturally amplifies the seed field by several orders of magnitude in a few convective turnover timescales. During the subsequent saturated regime, the magnetic-to-kinetic energy ratio inside the convective shell reaches values as high as 0.33, and the average magnetic field strength is ∼10 10 G. Such strong fields efficiently suppress shear instabilities, which feed the turbulent cascade of kinetic energy, on a wide range of spatial scales. The resulting convective flows are characterized by thread-like structures that extend over a large fraction of the convective shell. The reduced flow speeds and the presence of magnetic fields with strengths up to 60% of the equipartition value at the upper convective boundary diminish the rate of mass entrainment from the stable layer by ≈20% as compared to the purely hydrodynamic case.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Single and Double Shell Ignition Targets for the National Ignition Facility at 527 nm

Converting and using the National Ignition Facility (NIF) to deliver 527 nm light instead of its current 351 nm would allow the laser to deliver more energy and power to ignition targets. We update previous 527 nm target design work to reflect more contemporary target designs using high-density carbon capsules and low density helium gas filled Hohlraums. We extend single shell capsule designs based on current experimental results to higher energy and power and also explore double shell capsules, both driven by green light. These studies were completed using detailed pulse shapes found for targets that converged with acceptable 2D implosion symmetries and then used the Lava Lamp II code to confirm their feasibility at NIF. A 1.2× dimensional scaleup of one tuned NIF target at the limit of its current 351 nm capabilities and shot 170827 uses 3.3 MJ, at the limit of the current NIF's 527 nm capability. With the less-structured pulse of a double shell target, 3.7 MJ could be delivered by the laser. Our LPI calculations do not preclude operation at 527 nm, particularly for low fill Hohlraums, and suggest that the stimulated Raman backscatter may be no worse than the small quantities seen in 170827; stimulated forward Raman scattering may be present. If Stimulated Brillouin Scattering is too great, the much greater laser bandwidth available at 527 nm could be used to decrease backscatter. These larger targets with higher energy and power may offer a better chance of achieving ignition with only modest changes to the NIF laser.

43 PARTICLE ACCELERATORS↗
DOE OSTI2022

Double cylinder target design for study of hydrodynamic instabilities in multi-shell ICF

Cylindrical implosions are used to study hydrodynamic instability growth for inertial confinement fusion (ICF) applications, as the cylindrical geometry allows for easier diagnostic access while retaining convergence effects. In this work, we use the established cylindrical implosion platform [Palaniyappan et al., Phys. Plasmas 27, 042708 (2020)] to inform the double shell ICF campaign [Montgomery et al., Phys. Plasmas 25, 092706 (2018)]. We present a design for a double cylindrical target as an analogue to the double shell ICF capsule in order to study hydrodynamic instability growth on the high-Z inner shell. Our design work is done with two-dimensional (2D) Eulerian radiation-hydrodynamics simulations, considering the axial uniformity of the implosion and feasibility of measuring the instability growth of pre-seeded single mode sinusoidal perturbations. We discuss in depth the design for a target to be directly driven at the OMEGA laser facility [Boehly et al., Opt. Commun. 133, 495 (1997)]. We evaluate the design for axial implosion symmetry and visibility of instability growth using synthetic radiographs constructed from the simulations, as the instability growth on the inner cylinder is experimentally measured using x-ray radiography of the implosion. We find that the seeded perturbation growth on the inner cylinder should be visible in an experiment, even with axial implosion asymmetry and preheat. We compare our 2D simulations with linear theory predictions for perturbation growth and show that a cylinder with lower azimuthal mode number (mode-20) perturbations compares more favorably with linear theory, while a cylinder with higher azimuthal mode number (mode-40) perturbations at the same starting amplitude saturates and is over-predicted by linear theory.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

A model for K-shell x-ray yield from magnetic implosions at Sandia's Z machine

A zero-dimensional magnetic implosion model with a coupled equivalent circuit for the description of an imploding nested wire array or gas puff is presented. Circuit model results have been compared with data from imploding stainless steel wire arrays, and good agreement has been found. The total energy coupled to the load, Ej×B, has been applied to a simple semi-analytic K-shell yield model, and excellent agreement with previously reported K-shell yields across all wire array and gas puff platforms is seen. Trade space studies in implosion radius and mass have found that most platforms operate near the predicted maximum yield. In some cases, the K-shell yield may be increased by increasing the mass or radius of the imploding array or gas puff.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

A comparison of past and present computational methods for shape analysis of double-shell x-ray radiographs

Implosion symmetry is a key requirement in achieving a robust burning plasma in inertial confinement fusion experiments. In double-shell capsule implosions, we are interested in the shape of the inner shell as it pushes on the fuel. Shape analysis is a popular technique for studying said symmetry during implosion. Combinations of filtering and contour-finding algorithms are studied for their promise in reliably recovering Legendre shape coefficients from synthetic radiographs of double-shell capsules with applied levels of noise. A radial lineout max(slope) method when used on an image pre-filtered with non-local means and a variant of the marching squares algorithm are able to recover p 0 , p 2 , and p 4 maxslope Legendre shape coefficients with mean pixel discrepancy errors of 2.81 and 3.06, respectively, for the noisy synthetic radiographs we consider. Here, this improves upon prior radial lineout methods paired with Gaussian filtering, which we show to be unreliable and whose performance is dependent on input parameters that are difficult to estimate.

47 OTHER INSTRUMENTATION↗
DOE OSTI2023

The Grassmann interpolation method for spin-unrestricted open-shell systems

The recently reported Grassmann interpolation (G-Int) method [J. A. Tan and K. U. Lao, J. Chem. Phys. 158, 051101 (2023)] has been extended to spin-unrestricted open-shell systems. In contrast to closed-shell systems, where G-Int has to be performed only once since the α and β density matrices are the same, spin-unrestricted open-shell systems require G-Int to be performed twice—one for the α spin and another for the β spin density matrix. In this work, we tested the performance of G-Int to the carbon monoxide radical cation CO●+ and nickelocene complex, which have the doublet and triple ground states, respectively. We found that the Frobenius norm errors associated with the interpolations for the α and β spin density matrices are comparable for a given molecular geometry. These G-Int density matrices, when used as an initial guess for a self-consistent field (SCF) calculation, outperform the conventional SCF guess schemes, such as the superposition of atomic densities, purified superposition of atomic densities, core Hamiltonian, and generalized Wolfsberg–Helmholtz approximation. Depending on the desired accuracy, these G-Int density matrices can be used to directly evaluate the SCF energy without performing SCF iterations. In addition, the spin-unrestricted G-Int density matrices have been used for the first time to directly calculate the atomic charges using the Mulliken and ChElPG population analysis.

Chemistry↗
DOE OSTI2025

Reaction-in-flight neutrons as a diagnostic for hydrodynamical mixing in double shell inertial confinement fusion capsules

We examine reaction-in-flight (RIF) neutrons as diagnostics for hydrodynamical mixing of high-Z shell material into the hotspot of double shell capsules that are designed for the National Ignition Facility. In particular, we consider the effects of different levels of mixing of tungsten shell material into the DT gas on RIF spectra. Using a set of 1D simulations from the radiation hydrodynamic code xRAGE to determine the temperature and density profiles of the mixed W-DT gas, we find that increasing the mass of mix systematically reduces the ratio of RIF neutrons to primary 14 MeV neutrons. The shape of the RIF spectrum also changes with mix, with the predicted spectrum softening in energy with increasing mix.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Chemically controlled pattern formation in self-oscillating elastic shells

Significance Mechanochemical processes drive various biological functions including morphogenesis and morphological changes in responsive synthetic hydrogels. By allowing reactive components to function in an elastic closed shell, autonomous chemical reactions generate microcompartments capable of expanding or contracting or induce buckled patterns. This capability can drive specific functions such as enhancing the rate of diffusion of compartmentalized chemicals or releasing cargos at specific rates. Here, we demonstrate the coupling of mechanical response to autonomous chemical reactions in elastic shells which swell and deswell to generate specific dynamic patterns and morphologies. The reverse feedback from the mechanical input triggers the chemical reaction. Our work inspires the design of responsive shells to enhance the functionality of microcompartments and nanoreactors.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Measurements of inner-shell excited levels of Na-, Mg-, and Al-like europium on the LLNL EBIT

We report on a measurement of several n = 3 → n = 2 inner-shell transitions in sodiumlike, magnesiumlike, and aluminumlike europium, performed at the EBIT-I electron beam ion trap facility at the Lawrence Livermore National Laboratory using an x-ray calorimeter. Although the inner-shell x-ray lines of such M-shell ions are typically dominated by electric dipole allowed transitions, we have also identified a weak feature that appears to be the result of electric quadrupole decay in sodiumlike Eu 52+ . Here, we compare the measured transitions energies to the calculated values obtained using the flexible atomic code. We find agreement in most cases within 2 eV or better.

74 ATOMIC AND MOLECULAR PHYSICS↗