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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 937 records · Page 52
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

CC2 oscillator strengths within the local framework for calculating excitation energies (LoFEx)

In a recent work [P. Baudin and K. Kristensen, J. Chem. Phys. 144, 224106 (2016)], we introduced a local framework for calculating excitation energies (LoFEx), based on second-order approximated coupled cluster (CC2) linear-response theory. LoFEx is a black-box method in which a reduced excitation orbital space (XOS) is optimized to provide coupled cluster (CC) excitation energies at a reduced computational cost. In this article, we present an extension of the LoFEx algorithm to the calculation of CC2 oscillator strengths. Two different strategies are suggested, in which the size of the XOS is determined based on the excitation energy or the oscillator strength of the targeted transitions. The two strategies are applied to a set of medium-sized organic molecules in order to assess both the accuracy and the computational cost of the methods. The results show that CC2 excitation energies and oscillator strengths can be calculated at a reduced computational cost, provided that the targeted transitions are local compared to the size of the molecule. Finally, to illustrate the potential of LoFEx for large molecules, both strategies have been successfully applied to the lowest transition of the bivalirudin molecule (4255 basis functions) and compared with time-dependent density functional theory.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Ultrafast Dynamics of Photoexcited Charge Carriers in In{sub 0.53}Ga{sub 0.47}As/In{sub 0.52}Al{sub 0.48}As Superlattices under Femtosecond Laser Excitation

The results of experimental studies of the time dynamics of photoexcited charge carriers in In{sub 0.53}Ga{sub 0.47}As/In{sub 0.52}Al{sub 0.48}As superlattices grown by molecular-beam epitaxy on a GaAs substrate with a metamorphic buffer are reported. On the basis of the results of the numerical simulation of band diagrams, the optimal thickness of the In{sub 0.52}Al{sub 0.48}As barrier layer (4 nm) is chosen. At this thickness, the electron wave functions in In{sub 0.53}Ga{sub 0.47}As substantially overlap the In{sub 0.52}Al{sub 0.48}As barriers. This makes it possible to attain a short lifetime of photoexcited charge carriers (τ ~ 3.4 ps) at the wavelength λ = 800 nm and the pumping power 50 mW without doping of the In{sub 0.53}Ga{sub 0.47}As layer with beryllium. It is shown that an increase in the wavelength to λ = 930 nm (at the same pumping power) yields a decrease in the lifetime of photoexcited charge carriers to τ ~ 2 ps. This effect is attributed to an increase in the capture cross section of trapping states for electrons with lower energies and to a decrease in the occupancy of traps at lower excitation densities.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Evaluation of WRF simulation of deep convection in the US Southern Great Plains

The Southern Great Plains (SGP) exhibits a relatively high frequency of periods with extremely high rainfall rates (RR) and hail. Here, seven months of 2017 are simulated using the Weather Research and Forecasting (WRF) model applied at convection permitting resolution with the Mibrandt-Yau microphysics scheme. Simulation fidelity is evaluated, particularly during intense convective events, using data from ASOS stations, dual-polarization RADAR, gridded data sets and observations at the DoE Atmospheric Radiation Measurement site. The spatial gradients and temporal variability of precipitation and the cumulative density functions for both RR and wind speeds exhibit fidelity. Odds ratios >1 indicate WRF is also skillful in simulating high composite reflectivity (cREF, used as a measure of widespread convection) and RR > 5 mmhr –1 over the domain. Detailed analyses of the ten days with highest spatial coverage of cREF >30 dBZ show spatially similar reflectivity fields and high RR in both RADAR data and WRF simulations. However, during periods of high reflectivity, WRF exhibits a positive bias in terms of very high RR (> 25 mmhr –1 ) and hail occurrence, and during the summer and transition months, maximum hail size is underestimated. For some renewable energy applications fidelity is required with respect to the joint probabilities of wind speed and RR and/or hail. While partial fidelity is achieved for the marginal probabilities, performance during events of critical importance to these energy applications is currently not sufficient. Further research into optimal WRF configurations in support of potential damage quantification for these applications is warranted.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Structure of chalcogen overlayers on Au(111): Density functional theory and lattice-gas modeling

Ordering of different chalcogens, S, Se, and Te, on Au(111) exhibit broad similarities but also some distinct features, which must reflect subtle differences in relative values of the long-range pair and many-body lateral interactions between adatoms. We develop lattice-gas (LG) models within a cluster expansion framework, which includes about 50 interaction parameters. These LG models are developed based on density functional theory (DFT) analysis of the energetics of key adlayer configurations in combination with the Monte Carlo (MC) simulation of the LG models to identify statistically relevant adlayer motifs, i.e., model development is based entirely on theoretical considerations. The MC simulation guides additional DFT analysis and iterative model refinement. Given their complexity, development of optimal models is also aided by strategies from supervised machine learning. The model for S successfully captures ordering motifs over a broader range of coverage than achieved by previous models, and models for Se and Te capture the features of ordering, which are distinct from those for S. More specifically, the modeling for all three chalcogens successfully explains the linear adatom rows (also subtle differences between them) observed at low coverages of ~0.1 monolayer. The model for S also leads to a new possible explanation for the experimentally observed phase with a (5 × 5)-type low energy electron diffraction (LEED) pattern at 0.28 ML and to predictions for LEED patterns that would be observed with Se and Te at this coverage.

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

Etched Silicon Planar CRL Optics for the High-Energy X-ray Diffraction Beamlines 11-ID-B and 11-ID-C at the APS

We report the focusing of high-energy X-rays is most commonly achieved by commercially available compound refractive lenses (CRL), which are added together in larger structures. There is a need for high-energy X-ray beamlines to enable focusing in only one dimension down to a few micrometers to study layered materials and thin films. High-energy X-rays above 50 keV require often 100 lenses or more, therefore it is more efficient to etch the complete arrays of lenses into a monolithic substrate like a silicon wafer. Custom lens arrays were fabricated for the high-energy x-ray beamlines 11-ID-B, and 11-ID-C at the Argonne National Laboratory. The fabrication required tuning parameters of the Bosch process to optimize the etching of deep vertical sidewalls at a reasonable speed without overheating. The beamline 11-ID-B is equipped with lens arrays of 85-110 lenses for 59 keV and 190-250 lenses for 87 keV photon energy, focusing the beam vertically below 5.0 µm at the sample positions between 1600 mm to 2100 mm. 11-ID-C has received arrays of 435 lenses that focus 106 keV X-rays to a vertical height of 2.0 µm at the sample position. In both cases, the flux density gain in the focal spot is larger than a factor of 20, relative to using slits to cut the beam size. The lens setup is permanently installed and can be moved in and out of the beam during the experiment without further alignment. The lenses have enabled operando diffraction studies on interfaces in batteries and the development of pair distribution function (PDF) analysis using grazing incidence geometry.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Manufacturing of Fabric Electrodes using a High-Throughput Screening Platform for Redox Flow Batteries

The objective of this project is to establish a new manufacturing methodology with machine learning- based high-throughput screening for the design and development of hierarchical structured, high-performance fabric electrodes for redox flow batteries (RFBs). The end goal of the project is to design and manufacture fabric electrodes for RFB applications that can provide 250 mA/cm2 current density operation for 100-cycles with 80% average energy efficiency. This was accomplished by first examining the structure-performance-property linkages of the electrodes provided by our partner, AvCarb. The electrodes’ microstructure was characterized by determining their pore size distribution, tortuosity, specific surface area, and porosity. The ohmic, charge transfer and mass transfer resistances were then calculated using electrochemical impedance spectroscopy. Carbon cloth electrodes showed the greatest resistance, which was dominated by charge transfer resistance, which we believe is related to the surface functionalization. Full cell cycling was used in order to determine the area specific resistance and energy efficiency of the cells. All of this experimental data and the results of the mathematical model (to increase the amount of inputs with parametric sweeping) were used to develop a machine learning-based model for the design of high-performance fabric electrodes. Using the results from the machine learning tool, optimized electrodes were fabricated by AvCarb. The ohmic, charge transfer and mass transfer resistances for these new electrodes were measured, and both performed better than any of the initial samples which had been provided by AvCarb.

25 ENERGY STORAGE↗
DOE OSTI2025

Resolving the Solvation Structure and Transport Properties of Aqueous Zinc Electrolytes from Salt-in-Water to Water-in-Salt Using Neural Network Potential

Zn Cl 2 solutions are promising electrolytes for aqueous zinc-ion batteries. Here, we report a joint computational and experimental study of the structural and dynamic properties of aqueous Zn Cl 2 electrolytes with concentrations ranging from salt-in-water to water-in-salt (WIS). By developing a neural network potential (NNP) model, we perform molecular dynamics (MD) simulations with accuracy but at much larger lengths and longer timescales. The NNP predicted structures are validated by the structure factors measured by X-ray total scattering experiments. The MD trajectories provide a comprehensive and quantitative picture of the Zn 2 + solvation shell structures. Additionally, we find that the O − H covalent bonds in water are strengthened with increasing salt concentration, thus expanding the electrochemical stability window of aqueous electrolytes. In terms of dynamic properties, the calculated and experimentally measured conductivities are in good agreement. Through the analysis of the calculated cation transference number, we propose a three-stage charge carrier transport mechanism with increasing concentration: independent ion transport, strongly correlated ion transport, and small positive charge carrier diffusion through negatively charged polymeric clusters. Our study provides fundamental atomic scale insights into the structure and transport properties of the Zn Cl 2 electrolyte that can aid the optimization and development of WIS electrolytes. Published by the American Physical Society 2025

25 ENERGY STORAGE↗
DOE OSTI2021

Chemical Modifications of Ag Catalyst Surfaces with Imidazolium Ionomers Modulate H 2 Evolution Rates during Electrochemical CO 2 Reduction

Bridging polymer design with catalyst surface science is a promising direction for tuning and optimizing electrochemical reactors that could impact long-term goals in energy and sustainability. Particularly, the interaction between inorganic catalyst surfaces and organic-based ionomers provides an avenue to both steer reaction selectivity and promote activity. In this work, we studied the role of imidazolium-based ionomers for electrocatalytic CO 2 reduction to CO (CO 2 R) on Ag surfaces and found that they produce no effect on CO 2 R activity yet strongly promote the competing hydrogen evolution reaction (HER). By examining the dependence of HER and CO 2 R rates on concentrations of CO 2 and HCO 3 –, we developed a kinetic model that attributes HER promotion to intrinsic promotion of HCO 3 – reduction by imidazolium ionomers. We also show that varying the ionomer structure by changing substituents on the imidazolium ring modulates the HER promotion. This ionomer-structure dependence was analyzed via Taft steric parameters and density functional theory calculations, which suggest that steric bulk from functionalities on the imidazolium ring reduces access of the ionomer to both HCO 3 – and the Ag surface, thus limiting the promotional effect. Our results help develop design rules for ionomer–catalyst interactions in CO 2 R and motivate further work into precisely uncovering the interplay between primary and secondary coordination in determining electrocatalytic behavior.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Quantum Tunneling Enabled Self-Assembly of Hydrogen Atoms on Cu(111)

Atomic and molecular self-assembly are key phenomena that underpin many important technologies. Typically, thermally enabled diffusion allows a system to sample many areas of configurational space, and ordered assemblies evolve that optimize interactions between species. Herein we describe a system in which the diffusion is quantum tunneling in nature and report the self-assembly of H atoms on a Cu(111) surface into complex arrays based on local clustering followed by larger scale islanding of these clusters. By scanning tunneling microscope tip-induced scrambling of H atom assemblies, we are able to watch the atomic scale details of H atom self-assembly in real time. The ordered arrangements we observe are complex and very different from those formed by H on other metals that occur in much simpler geometries. We contrast the diffusion and assembly of H with D, which has a much slower tunneling rate and is not able to form the large islands observed with H over equivalent time scales. Using density functional theory, we examine the interaction of H atoms on Cu(111) by calculating the differential binding energy as a function of H coverage. At the temperature of the experiments (5 K), H(D) diffusion by quantum tunneling dominates. The quantum-tunneling-enabled H and D diffusion is studied using a semiclassically corrected transition state theory coupled with density functional theory. This system constitutes the first example of quantum-tunneling-enabled self-assembly, while simultaneously demonstrating the complex ordering of H on Cu(111), a catalytically relevant surface.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2025

Stability and Performance of 3d Transition Metal Carbo‐Sulfides: A Density Functional Theory Exploration for Li‐Ion Battery Anodes

As the demand for high-performance and reliable energy storage devices continues to rise, identifying new anode materials is crucial for advancing Li-ion battery (LIB) technology. Inspired by recent experimental breakthroughs in synthesizing two-dimensional transition metal carbo-chalcogenides (2D-TMCCs), density functional theory calculations are performed to systematically explore their sulfide variants (TM 2 S 2 C) spanning all 3d transition metals in three possible phases. Through comprehensive evaluations of thermodynamic, dynamic, mechanical, and thermal stabilities, seven stable 2D-TMCC candidates are identified, four of which exhibit superior battery performance. Notably, V-based 2D-TMCCs across all three phases deliver moderate open-circuit voltages (OCV), efficient Li diffusion, and substantial capacities, making them promising candidates for industrial applications without requiring specific phase controls. A Cr-based 2D-TMCC (with sulfur atoms above carbon atoms) offers the highest capacity of 515.40 mAh g −1 , the lowest Li diffusion barrier, and an optimal OCV, highlighting its appealing potential as an anode material for LIBs. Furthermore, significant Li–Li spacing and pronounced electron delocalization in these four 2D-TMCCs suggest a reduced risk of dendrite formation. This work expands the 2D-TMCC family and identifies up-and-coming candidates for next-generation LIB anodes.

anode materials↗
DOE OSTI2025

Embedded random phase approximation for magnetic systems: H 2 dissociative adsorption on Fe(110)

The random phase approximation (RPA), a method for treating electron correlation, has been shown to be superior to standard density functional theory (DFT) approximations in numerous cases. However, the RPA’s computational cost is substantially higher than that of DFT, particularly restricting its application to extended surfaces. The recently introduced embedded RPA (emb-RPA) approach [Wei et al., J. Chem. Phys. 159(19), 194108 (2023)] reduces this computational cost by approximately two orders of magnitude. While previous applications of emb-RPA focused on non-spin-polarized systems, here we extend the approach to ferromagnetic ones. Unlike other embedded correlated wavefunction methods, such as embedded complete active space self-consistent field theory, emb-RPA is advantageous for spin-polarized systems because the RPA is compatible with unrestricted DFT solutions, which are eigenfunctions of the spin angular momentum operator S z but not the total spin-squared operator S 2 . By applying emb-RPA with specific magnetization constraints, we achieved a speedup of two to three orders of magnitude (one order when accounting for the one-time embedding potential optimization cost) with only small errors (∼50 meV) compared to full periodic RPA. Moreover, emb-RPA significantly reduces the over-binding errors of DFT approximations. In conclusion, we anticipate that the acceleration enabled by the spin-polarized emb-RPA approach will broaden the applicability of RPA to magnetic materials.

Density functional theory↗
DOE OSTI2021

Fermi-Löwdin-orbital self-interaction correction using the optimized-effective-potential method within the Krieger-Li-Iafrate approximation

Perdew-Zunger self-interaction correction (PZ-SIC) offers a route to remove self interaction errors on an orbital-by-orbital basis. A recent formulation of PZ-SIC by Pederson, Ruzsinszky and Perdew proposes restricting the unitary transformation to localized orbitals called Fermi-Löwdin orbitals. This formulation, called the FLOSIC method, simplifies PZ-SIC calculations and was implemented self-consistently using a Jacobi-like (FLOSIC-Jacobi) iteration scheme. In this work we implement the FLOSIC approach using the Krieger-Li-Iafrate (KLI) approximation to the optimized effective potential (OEP). We compare the results of present FLOSIC-KLI approach with FLOSIC-Jacobi scheme for atomic energies, atomization energies, ionization energies, barrier heights, polarizability of chains of hydrogen molecules etc. to validate the FLOSIC-KLI approach. The FLOSICKLI approach, which is within the realm of Kohn-Sham theory, predicts smaller energy gaps between frontier orbitals due to the lowering of eigenvalues of the lowest unoccupied orbitals. Results show that atomic energies, atomization energies, ionization energy as an absolute of highest occupied orbital eigenvalue, and polarizability of chains of hydrogen molecules between the two methods agree within 2%. Lastly the FLOSIC-KLI approach is used to determine the vertical ionization energies of water clusters.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2012

Ideal-observer detectability in photon-counting differential phase-contrast imaging using a linear-systems approach

Purpose: To provide a cascaded-systems framework based on the noise-power spectrum (NPS), modulation transfer function (MTF), and noise-equivalent number of quanta (NEQ) for quantitative evaluation of differential phase-contrast imaging (Talbot interferometry) in relation to conventional absorption contrast under equal-dose, equal-geometry, and, to some extent, equal-photon-economy constraints. The focus is a geometry for photon-counting mammography. Methods: Phase-contrast imaging is a promising technology that may emerge as an alternative or adjunct to conventional absorption contrast. In particular, phase contrast may increase the signal-difference-to-noise ratio compared to absorption contrast because the difference in phase shift between soft-tissue structures is often substantially larger than the absorption difference. We have developed a comprehensive cascaded-systems framework to investigate Talbot interferometry, which is a technique for differential phase-contrast imaging. Analytical expressions for the MTF and NPS were derived to calculate the NEQ and a task-specific ideal-observer detectability index under assumptions of linearity and shift invariance. Talbot interferometry was compared to absorption contrast at equal dose, and using either a plane wave or a spherical wave in a conceivable mammography geometry. The impact of source size and spectrum bandwidth was included in the framework, and the trade-off with photon economy was investigated in some detail. Wave-propagation simulations were used to verify the analytical expressions and to generate example images. Results: Talbot interferometry inherently detects the differential of the phase, which led to a maximum in NEQ at high spatial frequencies, whereas the absorption-contrast NEQ decreased monotonically with frequency. Further, phase contrast detects differences in density rather than atomic number, and the optimal imaging energy was found to be a factor of 1.7 higher than for absorption contrast. Talbot interferometry with a plane wave increased detectability for 0.1-mm tumor and glandular structures by a factor of 3-4 at equal dose, whereas absorption contrast was the preferred method for structures larger than {approx}0.5 mm. Microcalcifications are small, but differ from soft tissue in atomic number more than density, which is favored by absorption contrast, and Talbot interferometry was barely beneficial at all within the resolution limit of the system. Further, Talbot interferometry favored detection of 'sharp' as opposed to 'smooth' structures, and discrimination tasks by about 50% compared to detection tasks. The technique was relatively insensitive to spectrum bandwidth, whereas the projected source size was more important. If equal photon economy was added as a restriction, phase-contrast efficiency was reduced so that the benefit for detection tasks almost vanished compared to absorption contrast, but discrimination tasks were still improved close to a factor of 2 at the resolution limit. Conclusions: Cascaded-systems analysis enables comprehensive and intuitive evaluation of phase-contrast efficiency in relation to absorption contrast under requirements of equal dose, equal geometry, and equal photon economy. The benefit of Talbot interferometry was highly dependent on task, in particular detection versus discrimination tasks, and target size, shape, and material. Requiring equal photon economy weakened the benefit of Talbot interferometry in mammography.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2016

Modeling of reduced effective secondary electron emission yield from a velvet surface

Complex structures on a material surface can significantly reduce total secondary electron emission from that surface. A velvet is a surface that consists of an array of vertically standing whiskers. The reduction occurs due to the capture of low-energy, true secondary electrons emitted at the bottom of the structure and on the sides of the velvet whiskers. We performed numerical simulations and developed an approximate analytical model that calculates the net secondary electron emission yield from a velvet surface as a function of the velvet whisker length and packing density, and the angle of incidence of primary electrons. We found that to suppress secondary electrons, the following condition on dimensionless parameters must be met: (π/2) DΑ tan θ >> 1, where theta is the angle of incidence of the primary electron from the normal, D is the fraction of surface area taken up by the velvet whisker bases, and A is the aspect ratio, A = h/r, the ratio of height to radius of the velvet whiskers. We find that velvets available today can reduce the secondary electron yield by 90% from the value of a flat surface. As a result, the values of optimal velvet whisker packing density that maximally suppresses the secondary electron emission yield are determined as a function of velvet aspect ratio and the electron angle of incidence.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Subspace Density Matrix Functional Embedding Theory: Theory, Implementation, and Applications to Molecular Systems

We introduce the subspace density matrix functional embedding theory (sDMFET), in which optimization of the nonlocal embedding potential and subsequent embedded correlated wave function calculations are carried out within a truncated subspace determined by a Schmidt decomposition. As compared to the original density matrix functional embedding theory [K. Yu and E. A. Carter, Proceedings of the National Academy of Sciences 2017, 114, E10861], the computational cost of sDMFET is significantly reduced while the accuracy is preserved. Here, we perform test calculations for both covalently and noncovalently bound molecular systems to demonstrate the feasibility of our theory.

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

Co-optimization of fuel properties, combustion system geometry, and injection strategy for conventional diesel fuel

Here, studies have shown that fuel properties can impact an engine’s operation in several ways, including ignition delay, sooting tendency, mixture formation, and combustion temperature. In mixing-controlled compression ignition (MCCI) engines, the fuel system design and piston bowl geometry significantly affect combustion performance and emissions. Based on current information, it is difficult to draw conclusions about fuel property effects and sensitivities. The central fuel hypothesis approach used in the US Department of Energy Co-Optima program has worked well for spark ignition fuels: identifying critical fuel property ranges is sufficient to screen fuel blends that are expected to maximize efficiency and reduce pollutant emissions. However, for MCCI-relevant fuels, the information gained from past studies is not sufficient to build such a merit function or to allow for performing a similar screening of fuel blends. It is hypothesized that a co-optimization of a fuel’s physical and chemical properties, combustion system geometry, and injection strategy could leverage synergies between the effects of the fuel properties and geometries, resulting in improved performance over state-of-the-art. A machine learning–assisted unconstrained global optimization algorithm was used to explore a design space comprising 23 independent variables. The results show that physical property effects were minimal even for large variations in fuel properties, and the only interaction effect that was observed was the effect of varied fuel density parameters on fuel/air mixture formation. Nevertheless, these interactions were not sufficient in magnitude to significantly affect optimization results. Therefore, analysis of the results suggests that fuel physical properties cannot be leveraged in a co-optimization context to increase engine efficiency.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2025

3D printing of architected sulfur cathodes with dual-site atomic catalysts for accelerated polysulfide kinetics and Li-ion transport in high areal-loading lithium–sulfur batteries

The practical deployment of lithium–sulfur batteries (LSBs) is hindered by fundamental limitations in conventional slurry-cast cathodes, including poor sulfur utilization, sluggish ion transport, and low areal capacity, particularly in thick electrodes required for high energy density. To address these challenges, we present direct ink writing (DIW) as an additive manufacturing strategy to fabricate advanced current-collector-free, 3D-printed sulfur cathodes (3DP S@CoNi-DSACs/NC) with hierarchically porous architectures that enhance lithium-ion diffusion, promote electrolyte penetration, and reduce interfacial resistance. The synergistic effects of Co/Ni dual-atom sites accelerate redox kinetics and mitigate polysulfide shuttling. As a result, the optimized 3DP cathode with a sulfur loading of 5.4 mg cm −2 demonstrated excellent rate capability, delivering a high reversible capacity of 1041.4 mAh g −1 at 1C with 85.5% capacity retention after 1000 cycles, significantly outperforming its cast counterpart. Remarkably, even at a higher sulfur loading of 8.1 mg cm −2 , the 3DP cathode maintains outstanding performance, achieving a discharge capacity of 1538.4 mAh g −1 and an areal capacity of 12.5 mAh cm −2 at 0.1C. This study not only demonstrates the functional integration of catalytically active materials into 3D printable sulfur cathode architectures but also offers a scalable and transformative platform for building high-performance LSBs beyond conventional electrode manufacturing methods.

3D electrode↗
DOE OSTI2021

Global study of separable pairing interaction in covariant density functional theory

A systematic global investigation of pairing properties based on all available experimental data on pairing indicators has been performed for the first time in the framework of covariant density functional theory. It is based on the separable pairing interaction. The optimization of the scaling factors of this interaction to experimental data clearly reveals its isospin dependence in the neutron subsystem. However, the situation is less certain in the proton subsystem since similar accuracy of the description of pairing indicators can be achieved both with isospin-dependent and mass-dependent scaling factors. The differences in the functional dependencies of scaling factors lead to uncertainties in the prediction of proton and neutron pairing properties which are especially pronounced at high isospin and could have a significant impact on some physical observables. For a given part of the nuclear chart the scaling factors for spherical nuclei are smaller than those for deformed ones; this feature exists also in nonrelativistic density functional theories. Furthermore, its origin is traced back to particle-vibration coupling in odd-A nuclei which is missing in all existing global studies of pairing. Although the present investigation is based on the NL5(E) covariant energy density functional (CEDF), its general conclusions are expected to be valid also for other CEDFs built at the Hartree level.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗