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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 721 records · Page 40
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Reinvestigation of the level structures of the even-even nuclei 90 Zr and 92 Zr

Excited states of 90 Zr and 92 Zr were investigated using the fusion reactions 6 Li + 89 Y and 14 N + 82 Se , respectively. Based on the experimental data, 5 and 18 new 𝛾 rays have been added to the level schemes of 90 Zr and 92 Zr , respectively. The level structures of 90 Zr and 92 Zr have been interpreted with shell-model calculations using the GWBXG and SNET effective interactions. The neutron core-breaking and the importance of the 1⁢𝑔 7/2 and 1⁢ℎ 11/2 orbits for high-spin states of 92 Zr were discussed. Finally, the excitation energy of the neutron core-breaking of nuclei in the 𝐴=90 region was compared.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Validity of the static-exchange approximation for inner-shell photoionization of polyatomic molecules

The simple single-channel static-exchange approximation completely ignores correlation between the continuum and molecular ion electrons. In molecular systems with symmetry equivalent atoms, the single-channel approximation can seriously fail in core ionization when using delocalized orbitals to represent the core hole states. We present cross sections and molecular frame photoelectron angular distributions with both localized and delocalized core orbitals in CF 4 F (1 s ) ionization. We show that only a full coupled-channel calculation can recover an accurate description of the physics of inner-shell photoionization when using delocalized orbitals, whereas nearly the same result can be obtained from independent single-channel static-exchange calculations when localized core orbitals are used. A grid-based variational method described here makes such single-channel calculations possible on larger systems without local-exchange approximations. Illustrative calculations on the core ionization of SF 6 are presented to illustrate the power of the grid-based method.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2023

Amorphous nickel hydroxide shell tailors local chemical environment on platinum surface for alkaline hydrogen evolution reaction

In analogy to natural enzymes, an elaborated design of catalytic systems with a specifically tailored local chemical environment could substantially improve reaction kinetics, effectively combat catalyst poisoning effect and boost catalyst lifetime under unfavourable reaction conditions. Here we report a unique design of ‘Ni(OH) 2 -clothed Pt-tetrapods’ with an amorphous Ni(OH) 2 shell as a water dissociation catalyst and a proton conductive encapsulation layer to isolate the Pt core from bulk alkaline electrolyte while ensuring efficient proton supply to the active Pt sites. This design creates a favourable local chemical environment to result in acidic-like hydrogen evolution reaction kinetics with a lowest Tafel slope of 27 mV per decade and a record-high specific activity and mass activity in alkaline electrolyte. The proton conductive Ni(OH) 2 shell can also effectively reject impurity ions and retard the Oswald ripening, endowing a high tolerance to solution impurities and exceptional long-term durability that is difficult to achieve in the naked Pt catalysts. Furthermore, the markedly improved hydrogen evolution reaction activity and durability in an alkaline medium promise an attractive catalyst material for alkaline water electrolysers and renewable chemical fuel generation.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Toward a glycyl radical enzyme containing synthetic bacterial microcompartment to produce pyruvate from formate and acetate

Formate has great potential to function as a feedstock for biorefineries because it can be sustainably produced by a variety of processes that don’t compete with agricultural production. However, naturally formatotrophic organisms are unsuitable for large-scale cultivation, difficult to engineer, or have inefficient native formate assimilation pathways. Thus, metabolic engineering needs to be developed for model industrial organisms to enable efficient formatotrophic growth. Here, we build a prototype synthetic formate utilizing bacterial microcompartment (sFUT) encapsulating the oxygen-sensitive glycyl radical enzyme pyruvate formate lyase and a phosphate acyltransferase to convert formate and acetyl-phosphate into the central biosynthetic intermediate pyruvate. This metabolic module offers a defined environment with a private cofactor coenzyme A that can cycle efficiently between the encapsulated enzymes. To facilitate initial design-build-test-refine cycles to construct an active metabolic core, we used a “wiffleball” architecture, defined as an icosahedral bacterial microcompartment (BMC) shell with unoccupied pentameric vertices to freely permit substrate and product exchange. The resulting sFUT prototype wiffleball is an active multi enzyme synthetic BMC functioning as platform technology.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Evolution of the j - 1 anomalous states of the j - 3 multiplets

We report in the nuclear shell model the j -1 anomaly is associated with unusual ordering of the j and j -1 states of a j -3 split multiplet. In the mass regions placed away from the doubly magic nuclei, the j-1 levels are found to be below the respective j states. The anomalous ordering of the levels is most prominent in the silver isotopic chain, but a similar effect is observed also in other systems with pure three-hole configurations. The correlation between the Δ E = E j-1 - E j energy splitting, observed in some odd-mass nuclei, and the even-even core's 2 + level energy is well pronounced in the (28,50) neutron and proton shells and to a lesser extent in the lower and higher (20,28) and (50, 82)

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Explicitly correlated coupled cluster method for accurate treatment of open-shell molecules with hundreds of atoms

We present a near-linear scaling formulation of the explicitly correlated coupled-cluster singles and doubles with the perturbative triples method [CCSD(T)F12¯] for high-spin states of open-shell species. The approach is based on the conventional open-shell CCSD formalism [M. Saitow et al., J. Chem. Phys. 146, 164105 (2017)] utilizing the domain local pair-natural orbitals (DLPNO) framework. The use of spin-independent set of pair-natural orbitals ensures exact agreement with the closed-shell formalism reported previously, with only marginally impact on the cost (e.g., the open-shell formalism is only 1.5 times slower than the closed-shell counterpart for the C160H322 n-alkane, with the measured size complexity of ≈1.2). Evaluation of coupled-cluster energies near the complete-basis-set (CBS) limit for open-shell systems with more than 550 atoms and 5000 basis functions is feasible on a single multi-core computer in less than 3 days. The aug-cc-pVTZ DLPNO-CCSD(T)F12¯ contribution to the heat of formation for the 50 largest molecules among the 348 core combustion species benchmark set [J. Klippenstein et al., J. Phys. Chem. A 121, 6580–6602 (2017)] had root-mean-square deviation (RMSD) from the extrapolated CBS CCSD(T) reference values of 0.3 kcal/mol. For a more challenging set of 50 reactions involving small closed- and open-shell molecules [G. Knizia et al., J. Chem. Phys. 130, 054104 (2009)], the aug-cc-pVQ(+d)Z DLPNO-CCSD(T)F12¯ yielded a RMSD of ∼0.4 kcal/mol with respect to the CBS CCSD(T) estimate.

Kumar, Ashutosh (ORCID:0000000175896030)↗
DOE OSTI2021

Toward quantum computing for high-energy excited states in molecular systems: quantum phase estimations of core-level states

This paper explores the utility of the quantum phase estimation (QPE) in calculating high-energy excited states characterized by promotions of electrons occupying inner energy shells. These states have been intensively studied over the last few decades especially in supporting the experimental effort at light sources. Results obtained with the QPE are compared with various high-accuracy many-body techniques developed to describe core-level states. The feasibility of the quantum phase estimator in identifying classes of challenging shake-up states characterized by the presence of higher-order excitation effects is also discussed.

Bauman, Nicholas P.↗
DOE OSTI2022

Design of a Multi-Monochromatic X-ray Imager (MMI) for Kr K-shell line emission

We report the Multi-Monochromatic X-ray Imager (MMI) is a time-gated spectrometer used in implosion experiments at the OMEGA laser facility. From the data, electron temperature and density spatial distributions can be obtained at different implosion times. Previous MMI designs used Ar K-shell emission (3–6 keV) as a spectroscopic tracer and provided a spectral resolution of around 20 eV. However, Ar K-shell line emission becomes less useful at electron temperatures above 2 keV due to over-ionization. Kr K-shell (12–16 keV) has been shown to be an attractive alternative to diagnose hot implosion cores in recent publications. The purpose of this paper is to show a new point design that allows the MMI to detect this higher photon energy range with suitable spectral resolution. The algorithm used to find the optimal design couples a ray-tracing code and an exhaustive parameter space search. This algorithm may be useful as a tool to find optimal MMI designs for other purposes, i.e., other spectral regions for other spectroscopic tracers. So, the main change between the two designs is the replacement of the multi-layer mirror with a flat Bragg Ge (220) crystal. The final Kr K-shell MMI design has a photon energy range from 12 to 16.1 keV.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Emergence of an island of extreme nuclear isomerism at high excitation near 208 Pb

Metastable states with $T_{1/2}$ = 8(2) ms in 205Bi and $T_{1/2}$ = 0.22(2) ms in 204 Pb, with ≈ 8 MeV excitation energy and angular momentum ≥ 22 $\hbar$, have been established. These represent, by up to two orders of magnitude, the longest-lived nuclear states above an excitation energy of 7 MeV, ever identified in the nuclear chart. Additionally, the half-life of the 10.17 MeV state in 206 Bi has been determined to be 0.027(2) ms, the next highest value in this highly excited regime. These observations indicate the emergence of an island of extreme nuclear isomerism arising from core-excited configurations at high excitation in the vicinity of the doubly closed-shell nucleus 208 Pb. These results are expected to provide discriminating tests of the effective interactions used in current large-scale shell-model calculations.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

A localized view on molecular dissociation via electron-ion partial covariance

Inner-shell photoelectron spectroscopy provides an element-specific probe of molecular structure, as core-electron binding energies are sensitive to the chemical environment. Short-wavelength femtosecond light sources, such as Free-Electron Lasers (FELs), even enable time-resolved site-specific investigations of molecular photochemistry. Here, we study the ultraviolet photodissociation of the prototypical chiral molecule 1-iodo-2-methylbutane, probed by extreme-ultraviolet (XUV) pulses from the Free-electron LASer in Hamburg (FLASH) through the ultrafast evolution of the iodine 4d binding energy. Methodologically, we employ electron-ion partial covariance imaging as a technique to isolate otherwise elusive features in a two-dimensional photoelectron spectrum arising from different photofragmentation pathways. The experimental and theoretical results for the time-resolved electron spectra of the 4d 3/2 and 4d 5/2 atomic and molecular levels that are disentangled by this method provide a key step towards studying structural and chemical changes from a specific spectator site.

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

An alternative viewpoint on the nuclear structure towards 100 Sn: Lifetime measurements in 105 Sn

This work aims at presenting an alternative approach to the long standing problem of the B(E2) values in Sn isotopes in the vicinity of the N=Z double-magic nucleus 100 Sn, until now predominantly measured with relativistic and intermediate-energy Coulomb excitation reactions. The direct measurement of the lifetime of low-lying excited states in odd-even Sn isotopes provides a new and precise guidance for the theoretical description of the nuclear structure in this region. Lifetime measurements have been performed in 105 Sn for the first time with the coincidence Recoil Distance Doppler Shift technique. The lifetime results for the $7/2^+_1$ first excited state and the $11/2^+_1$ state, $2^+ (^{104}$Sn) Ⓧ $v1g_{7/2}$ multiplet member, are discussed in comparison with state-of-the-art shell model and mean field calculations, highlighting the crucial contribution of proton excitation across the core of 100 Sn. The reduced transition probability B(E2) of the $11/2^+_1$ core-coupled state points out an enhanced staggering with respect to the B(E2; $2^+_1$ → $0^+_1$) in the even-mass 104 Sn and 106 Sn isotopes.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Probing Electronic Coherence between Core-Level Vacancies at Different Atomic Sites

The detailed understanding of electronic coherence in quantum systems requires measurements on the attosecond timescale. Attosecond x-ray pulses enable the study of electronic coherence in core-excited molecular systems. Here we report on the coherent motion of electrons in the 1,1-difluoroethylene ion following ionization of the K shell of the two nonequivalent carbon sites with a subfemtosecond x-ray pulse. Using the angular streaking technique to track the Auger-Meitner decay, we observe temporal modulations of the emission, indicating the electronic coherence of the core-excited ionic states, and extract a 6.5 ± 0.8 fs average lifetime of the core-level vacancies. A quantum-mechanical model is employed to interpret the measurement, and we find the observed temporal modulations are independent of charge density oscillations. This work opens a new regime of coherent electronic motion, beyond charge migration, where electronic coherence manifests in the nonlocal quantum correlation between atomic sites while charge density oscillation is absent. Our results broaden the landscape of electronic coherence in molecular systems. Published by the American Physical Society 2025

Wang, Jun (ORCID:000000031962895X)↗
DOE OSTI2022

Density matrix renormalization group description of the island of inversion isotopes F 28 – 33

Recent experiments have confirmed that the neutron-rich isotopes 28,29 F belong to the so-called island of inversion (IOI), a region of the nuclear chart around Z = 10 and N = 20 where nuclear structure deviates from the standard shell model predictions due to deformation and continuum effects. However, while the general principles leading to the IOI are relatively well understood, the details of the low-lying structure of the exotic fluorine isotopes 28–33 F are basically unknown. In this study, we perform large-scale shell model calculations including continuum states to investigate the properties of the neutron-rich isotopes 25–33 F, from a core of 24 O and using an effective two-body interaction with a small number of adjustable parameters in the central and tensor channels. We develop two models adjusted on experimentally confirmed states in 25,26 O and 25–27 F based on different assumptions concerning the positions of the neutron 0d 3/2 and 1p 3/2 shells, and solve the many-body problem using the density matrix renormalization group (DMRG) method for open quantum systems in an sd–fp model space. We obtain the first detailed spectroscopy of 25–33F in the continuum and show how the interplay between continuum effects and deformation explains the recent data on 28,29 F. Several deformed one- and two-neutron halo states are predicted in 29,31 F, and we provide some information about the possible structure of the heaviest fluorine isotopes. We also suggest several experimental studies of interest to constraint models and test the present predictions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

A critical verification of beam and shell models of wind turbine blades

Ever-increasing wind turbine size has challenged predictive capabilities on several fronts. Here, to address part of the blade structural modeling uncertainty, a systematic model fidelity comparison study was conducted on commonly used finite elements. pyNuMAD was utilized to create beam, shell, and solid models of a 100 m long blade undergoing large static deflections. The solid model avoided the use of layered-solid elements by resolving core and facesheet layers. An unprecedented model with 73.7 million elements revealed insights that have never been possible from prior experimental and numerical studies. As compared to the solid element model, the tip deflection from the shell and beam model was found to be about 2% and 4.3% too low, respectively. The twist from the beam model was found to be about 5.6% too high, while the twist from shell model was 24% too low, though improvement was demonstrated with mesh refinement. The beam model adhesive stresses were more accurate than the shell model. Out-of-plane stresses were of great significance near geometric and material discontinuities, and neither the shell nor beam model captured these effects well. Failure predictions from beam, shell, or layered-solid models are unlikely to be reliable at trailing edges, adhesives, ply-drops, spar-cap boundaries.

17 WIND ENERGY↗
DOE OSTI2020

Excluded-volume model for quarkyonic matter. II. Three-flavor shell-like distribution of baryons in phase space

We extend the excluded-volume model of isospin symmetric two-flavor dense quarkyonic matter [Phys. Rev. C 101, 035201 (2020)] including strange particles and address its implications for neutron stars. The effective sizes of baryons are defined from the diverging hard-core potentials in the short interdistance regime. Around the hard-core density, the repulsive core between baryons at short distances leads to a saturation in the number density of baryons and generates perturbative quarks from the lower phase space, which leads to the shell-like distribution of baryons by the Pauli exclusion principle. The strange-quark Fermi sea always appears at high densities but the Λ hyperon shell only appears when the effective size of the Λ hyperon is smaller than the effective size of nucleons. We find that the pressure of strange quarkyonic matter can be large enough to support neutron stars with two times solar mass and can have a large sound speed, $c^2_s ≃ 0.7$. Finally, the fraction of the baryon number carried by perturbative quarks is about 30% at the inner core of most massive neutron stars.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Three-dimensional Hydrodynamic Simulations of Convective Nuclear Burning in Massive Stars Near Iron Core Collapse

Nonspherical structure in massive stars at the point of iron core collapse can have a qualitative impact on the properties of the ensuing core-collapse supernova explosions and the multimessenger signals they produce. Strong perturbations can aid successful explosions by strengthening turbulence in the postshock region. Here we report on a set of 4π 3D hydrodynamic simulations of O- and Si-shell burning in massive star models of varied initial masses using MESA and the FLASH simulation framework. We evolve four separate 3D models for roughly the final 10 minutes prior to and including iron core collapse. We consider initial 1D MESA models with masses of 14, 20, and 25 M ⊙ to survey a range of O/Si-shell density and compositional configurations. Further, we characterize the convective shells in our 3D models and compare them to the corresponding 1D models. In general, we find that the angle-average convective speeds in our 3D simulations near collapse are three to four times larger than the convective speeds predicted by MESA at the same epoch for our chosen mixing length parameter of α MLT = 1.5. In three of our simulations, we observe significant power in the spherical harmonic decomposition of the radial velocity field at harmonic indices of ℓ = 1–3 near collapse. Our results suggest that large-scale modes are common in massive stars near collapse and should be considered a key aspect of presupernova progenitor models.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Generalized single excitation configuration interaction: an investigation into the impact of the inclusion of non-orthogonality on the calculation of core-excited states

In this paper, we investigate different non-orthogonal generalizations of the configuration interaction with single substitutions (CIS) method for the calculation of core-excited states. Fully non-orthogonal CIS (NOCIS) has been described previously for species with singlet and doublet ground states, and this paper reports the extension to molecules in their triplet ground state. In addition to NOCIS, we present a novel method, one-center NOCIS (1C-NOCIS), for open-shell molecules which is intermediate between NOCIS and the computationally less demanding static exchange approximation (STEX). We explore this hierarchy of spin-pure methods for core excitations of molecules with singlet, doublet, and triplet ground states. We conclude that, while NOCIS provides the best results and preserves the spatial symmetry of the wavefunction, 1C-NOCIS retains much of the accuracy of NOCIS at a dramatically reduced cost. For molecules with closed-shell ground states, STEX and 1C-NOCIS are identical.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Attosecond delays in X-ray molecular ionization

The photoelectric effect is not truly instantaneous, but exhibits attosecond delays that can reveal complex molecular dynamics. Sub-femtosecond duration light pulses provide the requisite tools to resolve the dynamics of photoionization. Accordingly, the past decade has produced a large volume of work on photoionization delays following single photon absorption of an extreme ultraviolet (XUV) photon. However, the measurement of time-resolved core-level photoionization remained out of reach. The required x-ray photon energies needed for core-level photoionization were not available with attosecond tabletop sources. We have now measured the x-ray photoemission delay of core-level electrons, and here report unexpectedly large delays, ranging up to 700 attoseconds in NO near the oxygen K-shell threshold. These measurements exploit attosecond soft x-ray pulses from a free-electron laser (XFEL) to scan across the entire region near the K-shell threshold. Furthermore, we find the delay spectrum is richly modulated, suggesting several contributions including transient trapping of the photoelectron due to shape resonances, collisions with the Auger-Meitner electron that is emitted in the rapid non-radiative relaxation of the molecule, and multi-electron scattering effects. Finally, the results demonstrate how x-ray attosecond experiments, supported by comprehensive theoretical modelling, can unravel the complex correlated dynamics of core-level photoionization.

74 ATOMIC AND MOLECULAR PHYSICS↗