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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 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Parametric description of intermittent probability distribution functions in solar wind and magnetohydrodynamic turbulence

ABSTRACT In this work, we find empirical evidence that the scale-dependent statistical properties of solar wind and magnetohydrodynamic (MHD) turbulence can be described in terms of a family of parametric probability distribution functions (PDFs) known as Normal Inverse Gaussian (NIG). Understanding these PDFs is one of the most important goals in turbulence theory, as they are inherently connected to the intermittent properties of solar wind turbulence. We investigate the properties of PDFs of Elsasser increments based on a large statistical sample from solar wind observations and high-resolution numerical simulations of MHD turbulence. In order to measure the PDFs and their corresponding properties, three experiments are presented: fast and slow solar wind for experimental data and a simulation of reduced MHD (RMHD) turbulence. Conditional statistics on a 23-yr-long sample of WIND data near 1 au and high-resolution pseudo-spectral simulation of steadily driven RMHD turbulence on a $2048^3$ mesh are used to construct scale-dependent PDFs. The empirical PDFs are fitted to NIG distributions, which depend on four free parameters. Our analysis shows that NIG distributions accurately capture the evolution of the PDFs, with scale-dependent parameters, from large scales characterized by a Gaussian distribution, turning to exponential tails within the inertial range and stretched exponentials at dissipative scales. We also show that empirically-measured NIG parameters exhibit well-defined scaling properties that are similar across the three empirical data sets, which may be indicative of universal behaviour.

Astronomy & Astrophysics↗
DOE OSTI2024

JWST lensed quasar dark matter survey – I. Description and first results

ABSTRACT The flux ratios of gravitationally lensed quasars provide a powerful probe of the nature of dark matter. Importantly, these ratios are sensitive to small-scale structure, irrespective of the presence of baryons. This sensitivity may allow us to study the halo mass function even below the scales where galaxies form observable stars. For accurate measurements, it is essential that the quasar’s light is emitted from a physical region of the quasar with an angular scale of milliarcseconds or larger; this minimizes microlensing effects by stars within the deflector. The warm dust region of quasars fits this criterion, as it has parsec-size physical scales and dominates the spectral energy distribution of quasars at wavelengths greater than 10 μm. The JWST Mid-Infrared Instrument is adept at detecting redshifted light in this wavelength range, offering both the spatial resolution and sensitivity required for accurate gravitational lensing flux ratio measurements. Here, we introduce our survey designed to measure the warm dust flux ratios of 31 lensed quasars. We discuss the flux-ratio measurement technique and present results for the first target, DES J0405-3308. We find that we can measure the quasar warm dust flux ratios with 3 per cent precision. Our simulations suggest that this precision makes it feasible to detect the presence of 107 M⊙ dark matter haloes at cosmological distances. Such haloes are expected to be completely dark in cold dark matter models.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Ratchet, swivel, tilt and roll: a complete description of subunit rotation in the ribosome

Protein synthesis by the ribosome requires large-scale rearrangements of the ‘small’ subunit (SSU; ~1 MDa), including inter- and intra-subunit rotational motions. However, with nearly 2000 structures of ribosomes and ribosomal subunits now publicly available, it is exceedingly difficult to design experiments based on analysis of all known rotation states. To overcome this, we developed an approach where the orientation of each SSU head and body is described in terms of three angular coordinates (rotation, tilt and tilt direction) and a single translation. By considering the entire RCSB PDB database, we describe 1208 fully-assembled ribosome complexes and 334 isolated small subunits, which span >50 species. This reveals aspects of subunit rearrangements that are universal, and others that are organism/domain-specific. For example, we show that tilt-like rearrangements of the SSU body (i.e. ‘rolling’) are pervasive in both prokaryotic and eukaryotic (cytosolic and mitochondrial) ribosomes. As another example, domain orientations associated with frameshifting in bacteria are similar to those found in eukaryotic ribosomes. Together, this study establishes a common foundation with which structural, simulation, single-molecule and biochemical efforts can more precisely interrogate the dynamics of this prototypical molecular machine.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Teredinibacter haidensis sp. nov., Teredinibacter purpureus sp. nov. and Teredinibacter franksiae sp. nov., marine, cellulolytic endosymbiotic bacteria isolated from the gills of the wood-boring mollusc Bankia setacea (Bivalvia: Teredinidae) and emended description of the genus Teredinibacter

Here, we describe three endosymbiotic bacterial strains isolated from the gills of the shipworm, Bankia setacea (Teredinidae: Bivalvia). These strains, designated as Bs08 T , Bs12 T and Bsc2 T , are Gram-stain-negative, microaerobic, gammaproteobacteria that grow on cellulose and a variety of substrates derived from lignocellulose. Phenotypic characterization, phylogeny based on 16S rRNA gene and whole genome sequence data, amino acid identity and percentage of conserved proteins analyses, show that these strains are novel and may be assigned to the genus Teredinibacter. The three strains may be differentiated and distinguished from other previously described Teredinibacter species based on a combination of four characteristics: colony colour (Bs12 T , purple; others beige to brown), marine salt requirement (Bs12 T , Bsc2 T and Teredinibacter turnerae strains), the capacity for nitrogen fixation (Bs08 T and T. turnerae strains) and the ability to respire nitrate (Bs08 T ). Based on these findings, we propose the names Teredinibacter haidensis sp. nov. (type strain Bs08 T =ATCC TSD-121 T =KCTC 62964 T ), Teredinibacter purpureus sp. nov. (type strain Bs12 T =ATCC TSD-122 T =KCTC 62965 T ) and Teredinibacter franksiae sp. nov. (type strain Bsc2 T =ATCC TSD-123 T =KCTC 62966 T ).

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Theoretical description of atomtronic Josephson junctions in an optical lattice

Experimental realizations of “atomtronic” Josephson junctions have recently been created in annular traps in relative rotation with respect to potential barriers that generate the weak links. If these devices are additionally subjected to an optical lattice potential, then they can incorporate strong-coupling Mott physics within the design, which can modify the behavior and can allow for interesting new configurations of barriers and of superfluid flow patterns. We examine theoretically the behavior of a Bose superfluid in an optical lattice in the presence of an annular trap and a barrier across the annular region which acts as a Josephson junction. As the superfluid is rotated, circulating super-currents appear. Beyond a threshold superfluid velocity, phase slips develop, which generate vortices. We use a finite temperature strong-coupling expansion about the mean-field solution of the Bose Hubbard model to calculate various properties of such devices. Additionally, we discuss some of the rich behavior that can result when there are Mott regions within the system.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Time-Dependent Density Functional Theory Description of 238 U⁡(n,f), 240,242 Pu⁢(n,f), and 237 Np(n,f) Reactions

In nuclei with an odd nucleon number the nonvanishing spin number density is the source of a pseudomagnetic field, which favors the splitting of the nucleon Cooper pairs. Such a pseudomagnetic field is generated always in the dynamics of any nucleus, but its effects on Cooper pairs are significantly enhanced in the dynamic evolution of nuclei with an odd number of nucleons. We present for the first time a microscopic study of the induced fission of the odd neutron compound nuclei 239 U, 241,243 Pu, and the odd proton, odd neutron compound nucleus 238 Np, performed within the time-dependent density functional theory extended to superfluid fermion systems, without any simplifying assumptions, with controlled numerical approximations, and for a very large number of initial conditions. Because of the presence of the unpaired odd nucleon(s), the time-reversal symmetry of the fission compound nucleus is spontaneously broken, an aspect routinely neglected in the most advanced microscopic approaches of the past. The emerging fission fragment properties are quite similar to the properties of fission fragments of neighboring even-even nuclei. The time from saddle-to-scission is often significantly longer in odd-odd or odd-mass nuclei than for even-even nuclei, since systems with unpaired nucleons are easier to excite and the potential energy surfaces of these nuclei have more structure, often resembling a very complicated obstacle course, rather than a more direct evolution of the nuclear shape from the top of the outer fission barrier to the scission configuration. The Pauli blocking approximation, often invoked in the literature, expected to inhibit the fission of nuclei with unpaired nucleons, is surprisingly strongly violated during the fission dynamics.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Non-Hermitian quantum mechanics approach for extracting and emulating continuum physics based on bound-state-like calculations: Detailed description

Here, this work applies a reduced basis method to study the continuum physics of a finite quantum system—either few or many-body. Specifically, I develop reduced-order models, or emulators, for the underlying inhomogeneous Schrödinger equation and train the emulators against the equation's bound-state-like solutions at complex energies. The emulators rapidly and accurately interpolate and extrapolate the matrix elements of the Hamiltonian resolvent operator (Green's function) across a parameter space that includes both complex energy and other real-valued physical inputs in the Schrödinger equation. The spectra, discretized and compressed as the result of emulation, and the associated resolvent matrix elements (or amplitudes), have the defining characteristics of non-Hermitian quantum mechanics calculations, featuring complex eigenenergies with negative imaginary parts and branch cuts moved below the real axis in the complex energy plane. Therefore, one now has a method that extracts continuum physics from bound-state-like calculations and emulates those extractions in the input parameter space. Building on a prior Letter [Zhang, Phys. Rev. Lett. 135, 242501 (2025)], this article provides the full theoretical details, a comprehensive analysis of the method's performance, and a brief discussion of how it can be coupled with existing continuum approaches to perform emulations in their input parameter spaces.

ab initio calculations↗
DOE OSTI2025

Effective description of ajar systems with a 𝑈⁡(1) symmetry

We introduce the concept of “ajar systems” as an intermediate case between closed and open systems, where the time scale for charge exchange with the environment is parametrically larger than all other characteristic time scales. The Schwinger-Keldysh effective action for such finite-temperature systems exhibits a symmetry group G 1 × G 2 weakly broken to its diagonal subgroup G diag , which we systematically describe using spurion techniques. For G = U(1), we calculate leading-order corrections to correlation functions in both diffusive and spontaneously broken phases. Unlike systems with approximate symmetries where both real and imaginary parts of dispersion relations receive corrections, ajar systems modify only the imaginary part—preserving gapless modes while adding finite damping.

Effective field theory↗
DOE OSTI2026

Unified Description of Cuprate Superconductors by Fractionalized Electrons Emerging from Integrated Analyses of Photoemission Spectra and Quasiparticle Interference

Electronic structure of high-temperature superconducting cuprates is studied by analyzing experimental data independently obtained from two complementary spectroscopies: one, quasiparticle interference (QPI) measured by scanning-tunneling microscopy, and the other, angle-resolved photoemission spectroscopy (ARPES). We combine these two sets of data in a unified theoretical analysis. Through explicit calculations of experimentally measurable quantities, we show that a simple two-component fermion model (TCFM) representing electron fractionalization succeeds in reproducing various detailed features of these experimental data: ARPES and QPI data are concomitantly reproduced by the TCFM in full energy and momentum spaces. The measured QPI pattern reveals a signature characteristic of the TCFM, distinct from the conventional single-component prediction, supporting the validity of the electron fractionalization in the cuprates. The integrated analysis also solves the puzzles of ARPES and QPI data that are seemingly inconsistent with each other. The overall success of the TCFM offers a comprehensive understanding of the electronic structure of the cuprates, in particular, the unoccupied side of the spectra, of which momentum-resolved structure has long been unexplored experimentally. We further predict that a characteristic QPI pattern should appear in the unoccupied high-energy part if the fractionalization is at work. We propose that integrated-spectroscopy analyses offer a promising way to explore challenging issues of strongly correlated electron systems.

Sakai, Shiro [Sophia University; RIKEN Center for ↗
DOE OSTI2024

Experimental evidence for the two-path description of neutron spin echo

Here, we describe an experiment that strongly supports a two-path interferometric model in which the spin-up and spin-down components of each neutron propagate coherently along spatially separated parallel paths in a typical neutron spin-echo small-angle scattering (SESANS) experiment. Specifically, we show that the usual semi-classical, single-path treatment of Larmor precession of a polarized neutron in an external magnetic field predicts a damping as a function of the spin-echo length of the SESANS signal obtained with a periodic phase grating when the transverse width of the neutron wave packet is finite. However, no such damping is observed experimentally, implying either that the Larmor model is incorrect or that the transverse extent of the wave packet is very large. In contrast, we demonstrate theoretically that a quantum-mechanical interferometric model in which the two mode-entangled (i.e., intraparticle entangled) spin states of a single neutron are separated in space when they interact with the grating accurately predicts the measured SESANS signal, which is independent of the wave packet width.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Accurate and efficient description of interacting carriers in quantum nanostructures by selected configuration interaction and perturbation theory

In this paper, we present a method to accurately and efficiently calculate many-body states of interacting carriers in quantum nanostructures based on a combination of iterative selection of configurations and perturbation theory. This method enables investigations of large excitonic complexes and multielectron systems with near full configuration interaction accuracy, even though only a small subspace of the full many-body Hilbert space is sampled, thus saving orders of magnitudes in computational resources. Important advantages of this method are that the convergence is controlled by a single parameter, the threshold, and that ground and excited states can be treated on an equal footing. On the example of InAsP nanowire quantum dots described using a million-atom tight-binding approach, we demonstrate the extreme efficiency of the method by numerical studies of large excitonic complexes filling up to the fourth electronic shell. We find that the method generally converges fast as a function of the threshold, profiting from a significant acceleration due to the perturbative corrections. The role of the choice of single-particle basis states is discussed. It is found that the algorithm converges faster in the Hartree-Fock basis only for highly charged systems, where Coulomb repulsion dominates. Finally, based on the observation that second-order perturbative energy corrections only depend on off-diagonal elements of the many-body Hamiltonian, we present a way to accurately calculate many-body states that requires only a relatively small number of Coulomb matrix elements.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Ab initio description of the Bi 2 Sr 2 CaCu 2 O 8+δ electronic structure

Bi-based cuprate superconductors are important materials for both fundamental research and applications. As in other cuprates, the superconducting phase in the Bi compounds lies close to an antiferromagnetic phase. Here, our density functional theory calculations based on the strongly-constrained-and-appropriately-normed exchange correlation functional in Bi 2 Sr 2 CaCu 2 O 8+δ reveal the persistence of magnetic moments on the copper ions for oxygen concentrations ranging from the pristine phase to the optimally hole-doped compound. We also find the existence of ferrimagnetic solutions in the heavily doped compounds, which are expected to suppress superconductivity.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Symmetry-breaking polymorphous descriptions for correlated materials without interelectronic U

Correlated materials with open-shell d- and f-ions having degenerate band edge states show a rich variety of interesting properties ranging from metal-insulator transition to unconventional superconductivity. The textbook view for the electronic structure of these materials is that mean-field approaches are inappropriate, as the interelectronic interaction U is required to open a band gap between the occupied and unoccupied degenerate states while retaining symmetry. We show that the latter scenario often defining what Mott insulators are, is in fact not needed for the 3d binary oxides MnO, FeO, CoO, and NiO. The mean-field-like band theory can indeed lift such degeneracies in the binaries when nontrivial unit cell representations (polymorphous networks) are allowed to break symmetries, in conjunction with a recently developed non-empirical exchange and correlation density-functional without an on-site interelectronic interaction U. We explain how density-functional theory (DFT) in the polymorphous representation achieves band gap opening in correlated materials through a separate mechanism to the Mott-Hubbard approach. Here, we show the method predicts magnetic moments and gaps for the four binary monoxides in both the antiferromagnetic and paramagnetic phases, offering an effective alternative to symmetry-conserving approaches for studying a range of functionalities in open d- and f-shell complex materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Phenomenological description of bright domain walls in ferroelectric-antiferroelectric layered chalcogenides

Recently, a layered ferroelectric CuIn P 2 Se 6 was shown to exhibit domain walls with locally enhanced piezoresponse—a striking departure from the observations of nominally zero piezoresponse in most ferroelectrics. Although it was proposed that such "bright" domain walls are phase boundaries between ferri- and antiferroelectrically ordered regions of the materials, the physical mechanisms behind the existence and response of these boundaries remain to be understood. Here, using Landau-Ginzburg-Devonshire phenomenology combined with a four sublattices model, we describe quantitatively the bright-contrast and dark-contrast domain boundaries between the antiferroelectric, ferroelectric, or ferrielectric long-range-ordered phases in a layered ferroelectric-antiferroelectric ferroics, such as CuIn P 2 (S 1-y Se y ) 6 .

36 MATERIALS SCIENCE↗
DOE OSTI2024

Ab initio description of bcc iron with correlation matrix renormalization theory

We applied the ab initio spin-polarized correlation matrix renormalization theory to the ferromagnetic state of the bulk bcc iron. We showed that it was capable of reproducing the equilibrium physical properties and the pressure-volume curve in good comparison with experiments. We then focused on the analysis of its local electronic correlations. By exploiting different local fluctuation-related physical quantities as measures of electronic correlation within target orbits, we elucidated the different roles of t 2g and e g states in both spin channels and presented compelling evidence to showcase this distinction in their electronic correlation.

3-dimensional systems↗
DOE OSTI2020

Global description of $β$ – decay with the axially deformed Skyrme finite-amplitude method: Extension to odd-mass and odd-odd nuclei

Here we use the finite-amplitude method (FAM), an efficient implementation of the quasiparticle random phase approximation, to compute $β$-decay rates with Skyrme energy-density functionals for 3983 nuclei, essentially all the medium-mass and heavy isotopes on the neutron-rich side of stability. We employ an extension of the FAM that treats odd-mass and odd-odd nuclear ground states in the equal filling approximation. Our rates are in reasonable agreement both with experimental data where available and with rates from other global calculations.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗