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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 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
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 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 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 OSTI2025

Universal Effective Charges in the 𝑠⁢𝑑 and 𝑓⁡𝑝 Shells

The 247-keV state in 54 Sc, populated in the 𝛽 decay of 54 Ca, is reported here as a nanosecond isomer with a half-life of 26.0(22) ns. The state is interpreted as the 1 + member of the 𝜋⁢𝑓 7/2 ⊗ 𝜈⁢𝑓 5/2 spin-coupled multiplet, which decays to the 3 + ,𝜋⁢𝑓 7/2 ⊗ 𝜈⁢𝑝 1/2 ground state. The new half-life corresponds to a pure 𝐸⁢2 transition with a strength of 1.93(16) W.u., providing the most precise, unambiguous 𝐵⁡(𝐸⁢2) value in the neutron-rich 𝑓⁡𝑝 region to date for a nucleus with valence protons above 𝑍 = 20. Notably, it is roughly 4 times larger than the 𝐵⁡(𝐸⁢2;1/2 − → 5/2 − ) value in 55 Ca. The results, as compared to semiempirical and ab initio shell-model calculations, indicate (1) a weak 𝑁 = 34 subshell gap relative to 𝑁 = 32, (2) a large 𝐸⁢2 enhancement in Sc as compared to Ca due to 1⁢𝑝 − 1⁢ℎ proton excitations across 𝑍 = 28, and (3) empirical effective proton and neutron charges 𝑒 𝜋 = 1.30⁢(8)⁢𝑒 and 𝑒 𝜈 = 0.452⁢(7)⁢𝑒, respectively, that are in contrast to reports of 𝑒 𝜋 ≈1.1–1.15⁢𝑒 and 𝑒 𝜈 ≈ 0.6–0.8⁢𝑒 for 𝑓⁡𝑝-shell nuclei near 𝑁 = 𝑍. Here, we demonstrate that these reports are erroneous and that, in fact, a universal set of effective charges can be used across the 𝑠⁢𝑑 and 𝑓⁡𝑝 shells.

Beta decay↗
DOE OSTI2025

Advancing quantum simulations of the nuclear shell model with Gray-code–based resource-efficient protocols

Background: Some of the computational limitations in solving the nuclear many-body problem could be overcome by utilizing quantum computers. The nuclear shell-model calculations providing deeper insights into the properties of atomic nuclei are one such case with high demand for resources, as the size of the Hilbert space grows exponentially with the number of particles involved. Quantum algorithms are being developed to overcome these challenges and advance such calculations. Purpose: To develop quantum circuits for the nuclear shell-model, leveraging the capabilities of noisy intermediate-scale quantum (NISQ) devices. Here, we aim to minimize resource requirements (specifically in terms of qubits and gates) and strive to reduce the impact of noise by employing relevant mitigation techniques. Methods: We achieve noise resilience by designing an optimized Ansatz for the variational quantum eigensolver (VQE) based on Givens rotations and incorporating qubit-ADAPT-VQE in combination with variational quantum deflation (VQD) to compute ground and excited states, incorporating the zero-noise extrapolation mitigation technique. Furthermore, the qubit requirements are significantly reduced by mapping the basis states to qubits using Gray-code encoding and generalizing transformations of fermionic operators to efficiently represent many-body states. Results: By employing the resource-efficient protocols, we achieve the ground and excited state energy levels of 38 Ar and 6 Li with better accuracy. These energy levels are presented for noiseless simulations, noisy conditions, and after applying noise mitigation techniques. Results are compared for Jordan-Wigner and Gray-code encoding using VQE, qubit-ADAPT-VQE, and VQD. Conclusions: Our work highlights the potential of resource-efficient protocols to leverage the full potential of NISQ devices in scaling the nuclear shell model calculations, offering a pathway toward more complex quantum simulations in nuclear physics. This approach establishes a framework for studying other nuclear systems with improved quantum resource efficiency, marking a significant advancement in applying quantum computing to realistic nuclear physics applications.

Physics - Nuclear physics and radiation physics↗
DOE OSTI2025

Impact of super-Gaussian electron distributions on plasma K-shell emission

Electron distributions in laser-produced plasmas will be driven toward a super-Gaussian distribution due to inverse bremsstrahlung absorption [Langdon, Phys. Rev. Lett. 44, 575 (1980)]. Both theoretical and experimental evidence suggest that fundamental plasma properties are altered by the super-Gaussian distribution. Here, this paper examines how the super-Gaussian distribution affects the ionization balance and K-shell emission of atomic plasmas, utilizing approximate formulas and detailed collisional-radiative simulations. While the impact on plasma ionization is small, K-shell spectra can be significantly modified. Based on these findings, we demonstrate that K-shell spectroscopy can be used to infer super-Gaussian or other similar nonequilibrium electron distributions.

Atomic spectra↗
DOE OSTI2026

Probing the 𝑗 dependence of angular distributions and 𝑁=20 shell rigidity via the 36 S (𝑝,𝑑) 35 S reaction

An investigation of the N=20 36 S nucleus has been performed through a detailed study of the 3 6S (p,d)3 5S neutron-removal reaction, employing a 66-MeV proton beam at iThemba Laboratory for Accelerator Based Sciences and an innovative target design. Using the high-resolution K = 600 magnetic spectrometer, 98 states in 3 5S were identified up to 16-MeV excitation energy, including 47 previously unobserved states. Angular distributions and spectroscopic factors, including isobaric analog-state contributions, were extracted for 81 levels. A pronounced j dependence in the angular distributions of ℓ=2 states provides refined insights into the spin-orbit splitting. Finite-range adiabatic distorted-wave approximation calculations qualitatively reproduce the observed j dependence. Comparisons of the measured 1d 5/2 spectroscopic strength distribution with large-scale shell-model and ab initio calculations show good agreement overall, and the robustness of the N=20 shell closure in 36 S is confirmed when comparing the relatively low fp orbital occupancies in 40 Ca and 3 6S across the Fermi surface. This study underscores the utility of neutron-removal reactions in probing nuclear structure and the Fermi surface of sd nuclei and beyond. The findings advance our understanding of shell evolution and offer constraining data for theoretical models.

20 ≤ A ≤ 38↗
DOE OSTI2024

Reduction of spectroscopic overlap across the Z = 8 shell in neutron-rich nuclei

The recent discovery and spectroscopic measurements of 27 O and 28 O suggests the disappearance of the N = 20 shell structure in these neutron-rich oxygen isotopes. We measured one- and two-proton removal cross sections from 27 F and 29 N, respectively, extracting spectroscopic factors and comparing them to shell model overlap functions coupled with eikonal reaction model calculations. The invariant mass technique was used to reconstruct the two-body ( 24 O + n) and three-body ( 24 O + 2n) decay energies from knockout reactions of 27 F (106.2 MeV/u) and 29 Ne (112.8 MeV/u) beams impinging on a 9 Be target. The one-proton removal from 27 F strongly populated the ground state of 26 O and the extracted cross section of $3.4^{+0.3}_{-1.5}$ mb agrees with eikonal model calculations that are normalized by the shell model spectroscopic factors and account for the systematic reduction factor observed for single nucleon removal reactions within the models used. For the two-proton removal reaction from 29 Ne an upper limit of 0.08 mb was extracted for populating states in 27 O decaying though the ground state of 26 O. The measured upper limit for the population of the ground state of 26 O in the two-proton removal reaction from 29 Ne indicates a significant difference in the underlying nuclear structure of 27 F and 29 Ne.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Patterning of multicomponent elastic shells by gaussian curvature

Recent findings suggest that shell protein distribution and the morphology of bacterial microcompartments regulate the chemical fluxes facilitating reactions which dictate their biological function. Here, we explore how the morphology and component patterning are coupled through the competition of mean and gaussian bending energies in multicomponent elastic shells that form three-component irregular polyhedra. We observe two softer components with lower bending rigidities allocated on the edges and vertices while the harder component occupies the faces. When subjected to a nonzero interfacial line tension, the two softer components further separate and pattern into subdomains that are mediated by the gaussian curvature. We find that this degree of fractionation is maximized when there is a weaker line tension and when the ratio of bending rigidities between the two softer domains ≈2. Our results reveal a patterning mechanism in multicomponent shells that can capture the observed morphologies of bacterial microcompartments, and moreover, can be realized in synthetic vesicles.

Monte Carlo methods↗
DOE OSTI2025

Structure and dynamics of open-shell nuclei from spherical coupled-cluster theory

We extend the spherical coupled-cluster ab initio method for open-shell nuclei where two nucleons are removed from a shell subclosure. Following the recent implementation of the two-particle-attached approach [Phys. Rev. C 110, 044306 (2024)], we focus on the two-particle-removed method. Using the equations-of-motion framework, we address both nuclear structure and dipole response functions by coupling coupled-cluster theory with the Lorentz integral transform technique. We perform calculations using chiral interactions, including three-nucleon forces, and estimate many-body uncertainties by comparing different coupled-cluster truncation schemes. Here, we validate our approach by studying ground-state energies, excited states, and electric dipole polarizabilities in the oxygen and calcium isotopic chains. For binding energies and selected low-lying excited states, we achieve an accuracy comparable to that of the established closed-shell coupled-cluster theory and generally agree with experiment. Finally, we underestimate experimental data for electric dipole polarizabilities, particularly in calcium isotopes.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Seniority Structure in Neutron-Rich Nucleus 128 Ag : Evidence for Robustness of 𝑁 = 82 Shell Closure in Silver Isotopes

The spectroscopic studies of very neutron-rich nucleus 128 Ag have been performed for the first time at the Radioactive Isotope Beam Factory of RIKEN. A new seniority isomer with a half-life of 1.60(7) μs has been identified and is proposed to have a spin-parity of 16 - with a maximally aligned configuration comprising three proton holes in the g 9/2 orbital and one neutron hole in the h 11/2 orbital. The new level structure in 128 Ag is quite well described by shell model calculations without invoking excitations across the Z = 50 and N = 82 shell gaps, and presents a good case of seniority scheme in odd-odd nuclei in the south vicinity of the double-magic nucleus 132 Sn. With a classification of various components of the proton-neutron interaction, the inversion of lowest-lying 9 - and 10 - states between 128 Ag and its neighboring isotone 130 In is found to be dynamically ascribed to the seniority-nonconserving proton-neutron interaction components. The structure above 10 - up to the 16 - isomer in 128 Ag shows remarkable similarities to seniority structures in the semimagic nuclei 128 Pd and 130 Cd. These spectroscopic features in 128 Ag indicate that the N = 82 shell closure is still robust in silver isotopes.

Luo, D. W. [Peking University, Beijing (China); et↗
DOE OSTI2026

Neural simulation-based inference of the Higgs trilinear self-coupling via off-shell Higgs production

One of the forthcoming major challenges in particle physics is the experimental determination of the Higgs trilinear self-coupling. While efforts have largely focused on on-shell double- and single-Higgs production in proton-proton collisions, off-shell Higgs production has also been proposed as a valuable complementary probe. In this article, we design a hybrid neural simulation-based inference (NSBI) approach to construct a likelihood of the Higgs signal incorporating modifications from the Standard Model effective field theory (SMEFT), relevant background processes, and quantum interference effects. It leverages the training efficiency of matrix-element-enhanced techniques, which are vital for robust SMEFT applications, while also incorporating the practical advantages of classification-based methods for effective background estimates. We demonstrate that our NSBI approach achieves sensitivity close to the theoretical optimum and provide expected constraints for the high-luminosity upgrade of the Large Hadron Collider. While we primarily concentrate on the Higgs trilinear self-coupling, we also consider constraints on other SMEFT operators that affect off-shell Higgs production.

Ghosh, Aishik [Univ. of California, Irvine, CA (Un↗
DOE OSTI2026

Shell structure in 32P

The nuclear structure of 32P was investigated by detecting multi-γ coincidences along with charged light ions following the bombardment of an 18O target with a 30-MeV 16O beam from the Florida State University accelerator facility using the Clarion2-Trinity array of Clover γ spectrometers and GAGG (Gd-Al-Ga-garnet) scintillators for charged particles. A number of new states up to 12 MeV excitation and spins up to 9+ were observed by their γ decay patterns. Spins and parities were assigned by comparing measured γ angular distributions with polarizations inferred from Compton-scattering asymmetries between the Ge crystals in the Clover spectrometers. The new level scheme of 32P compares well with shell model calculations using the FSU cross-shell interaction and reasonably well with those using the sdpf-m interaction. In particular, structures with higher spin arise from promotion of more nucleons up to the f-p shell.

Allmond, James [ORNL] (ORCID:0000000165338721)↗
DOE OSTI2024

Progressive Dynamics for Cloth and Shell Animation

We propose Progressive Dynamics, a coarse-to-fine, level-of-detail simulation method for the physics-based animation of complex frictionally contacting thin shell and cloth dynamics. Progressive Dynamics provides tight-matching consistency and progressive improvement across levels, with comparable quality and realism to high-fidelity, IPC-based shell simulations [Li et al. 2021] at finest resolutions. Together these features enable an efficient animation-design pipeline with predictive coarse-resolution previews providing rapid design iterations for a final, to-be-generated, high-resolution animation. In contrast, previously, to design such scenes with comparable dynamics would require prohibitively slow design iterations via repeated direct simulations on high-resolution meshes. We evaluate and demonstrate Progressive Dynamics's features over a wide range of challenging stress-tests, benchmarks, and animation design tasks. Here Progressive Dynamics efficiently computes consistent previews at costs comparable to coarsest-level direct simulations. Its matching progressive refinements across levels then generate rich, high-resolution animations with high-speed dynamics, impacts, and the complex detailing of the dynamic wrinkling, folding, and sliding of frictionally contacting thin shells and fabrics.

Computer Science↗
DOE OSTI2025

Selective mass scaling for single-layer thick shell elements in DYNA3D

Hexahedral elements can be adapted to model thin and moderately thick structures by neglecting the coupling of through-thickness stress, resulting in a fully three-dimensional, but simplified, state of stress. These specialized elements, often referred to as “thick” or “solid” shells, are generally employed to model thin-walled structures using continuum mechanics-based material models. In explicit dynamics simulations, where computational speed is important, these elements are integrated with a single quadrature point and a set of anti-hourglassing (stabilizing) forces. Thick shells, by definition, have a thickness dimension smaller than their in-plane dimensions, and this small thickness often determines the stable time step size in simulations, despite the mechanics being approximated. To alleviate this limitation while retaining the relevant dynamics of thin-walled structures, selective mass scaling (SMS), or selective mass “augmentation,” has been proposed in the literature. In this technical report, we explore the application of SMS to single-layer thick shells in the simulation software DYNA3D.

42 ENGINEERING↗
DOE OSTI2026

GaN Core-shell Nanofin Vertical Transistor (CoNVerT): A New Direction for Power Electronics (Final Scientific/Technical Report)

A novel power transistor architecture, the GaN c ore-shell n anofin ver tical transistor (CoNVerT) to address fundamental challenges in realizing the ultimate limit of GaN power transistor performance was explored experimentally. This technology promises ultra-high-efficiency high voltage/high power applications (e.g. DC/DC converters, motor control, fast charging, actuation), as well as to operate in harsh environments. The device exploits a vertical superjunction structure based on an experimentally-validated core-shell nanofin growth process in which lateral p-n heterojunctions are formed in a single growth step, while still maintaining vertical current flow for compact die size and low cost. The concept leverages the best properties of GaN for mid-range voltage applications: high mobility, high breakdown voltage, and native heterojunction enhancement-mode operation. Due to the crystallographic nature of the nanofin growth by molecular beam epitaxy, the sidewall heterojunctions occur on non-polar planes, resulting in ultra-smooth interfaces for high mobility, no sidewall etch damage and related surface/interface states, and elimination of piezoelectric effects that can limit reliability in conventional structures. This also facilitates superjunction formation for maximum device performance, and the selective-area growth of the nanofin results in dislocation-free growth, even on low-cost Si (111) substrate. In this program, core-shell nanofins were grown by molecular beam epitaxy, test structures to evaluate the doping, resistivity, and other electrical properties were fabricated, and the material and test structures were characterized in detail. The work identified clear potential (e.g., the doping was well controlled as required for superjunction concepts), but also additional areas that require additional effort to resolve (some unexpected crystal defects were encountered that require additional engineering to overcome). Simulation studies of the proposed concept validate that the fundamental approach is very promising, but additional effort in experimental realization is needed.

42 ENGINEERING↗
DOE OSTI2025

Shell effects in quasi-fission for calcium induced reactions forming thorium isotopes

Quantum shell effects induce an asymmetric fission mode in actinides, which disappears in neutron deficient isotopes. Quasi-fission, characterized by a significant mass transfer in heavy ion collisions at low-energies, is expected to be affected by similar shell effects. This is studied in 40−56 Ca+176 reactions with the time-dependent Hartree-Fock approach. All reactions exhibit a mass equilibration process that stops when a heavy fragment with 𝑍 ≃ 54 protons is formed. Unlike the fission of thorium compound nuclei, quasi-fission does not exhibit a transition to symmetric modes in neutron deficient systems. This observation is interpreted in terms of potential energy surfaces that show a persistence of an asymmetric valley with an increasing barrier preventing its population in fission of the most neutron deficient thorium isotopes.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗