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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 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Static electric dipole polarizabilities of An{sup 5+/6+} and AnO{sub 2}{sup +/2+} (An = U, Np, and Pu) ions

The parallel components of static electric dipole polarizabilities have been calculated for the lowest lying spin-orbit states of the penta- and hexavalent oxidation states of the actinides (An) U, Np, and Pu, in both their atomic and molecular diyl ion forms (An{sup 5+/6+} and AnO{sub 2}{sup +/2+}) using the numerical finite-field technique within a four-component relativistic framework. The four-component Dirac-Hartree-Fock method formed the reference for MP2 and CCSD(T) calculations, while multireference Fock space coupled-cluster (FSCC), intermediate Hamiltonian Fock space coupled-cluster (IH-FSCC) and Kramers restricted configuration interaction (KRCI) methods were used to incorporate additional electron correlation. It is observed that electron correlation has significant (∼5 a.u.{sup 3}) impact upon the parallel component of the polarizabilities of the diyls. To the best of our knowledge, these quantities have not been previously reported and they can serve as reference values in the determination of various electronic and response properties (for example intermolecular forces, optical properties, etc.) relevant to the nuclear fuel cycle and material science applications. The highest quality numbers for the parallel components (α{sub zz}) of the polarizability for the lowest Ω levels corresponding to the ground electronic states are (in a.u.{sup 3}) 44.15 and 41.17 for UO{sub 2}{sup +} and UO{sub 2}{sup 2+}, respectively, 45.64 and 41.42 for NpO{sub 2}{sup +} and NpO{sub 2}{sup 2+}, respectively, and 47.15 for the PuO{sub 2}{sup +} ion.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2011

Renormalization group approach to spinor Bose-Fermi mixtures in a shallow optical lattice

We study a mixture of ultracold spin-half fermionic and spin-one bosonic atoms in a shallow optical lattice where the bosons are coupled to the fermions via both density-density and spin-spin interactions. We consider the parameter regime where the bosons are in a superfluid ground state, integrate them out, and obtain an effective action for the fermions. We carry out a renormalization group analysis of this effective fermionic action at low temperatures, show that the presence of the spinor bosons may lead to a separation of Fermi surfaces of the spin-up and spin-down fermions, and investigate the parameter range where this phenomenon occurs. We also calculate the susceptibilities corresponding to the possible superfluid instabilities of the fermions and obtain their possible broken-symmetry ground states at low temperatures and weak interactions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS2000

Observations of an Intermediate Layer During the Coqui II Campaign

NASA sounding rocket 21.114, launched March 7, 1998, during the Coqui II campaign, provided neutral wind and plasma density measurements of a weak intermediate layer. The layer was centered near 140 km and had an approximate peak plasma density of 2200 cc. The measured winds were typically less than 40 m/s, in agreement with wind shear formation theory and coincident density observations. The data obtained during the flight allow us to explore the plasma density structure and wind field morphology of the intermediate layer. Coupled with simultaneous data from Arecibo Observatory, the upleg and downleg density profiles provide three spatially separated measurements that enable the first detailed investigation of the horizontal extent and variation of an intermediate layer.

Bishop, R. L.↗
DOE OSTI2011

Rashba coupling in three-electron-quantum dot under cylindrical symmetry: An exact solution

The application of quantum dots in advanced technology goes beyond doubt. Here, based on an analytical methodology, investigate a three-electron-quantum dot in the presence of Rashba spin-orbit interaction under cylindrical symmetry. Both eigenvalues and eigenfunctions of the system are reported and the problem is numerically discussed. - Graphical abstract: Display Omitted Highlights: > We theoretically investigate a three-electron-quantum dot in the presence of Rashba spin-orbit interaction by an exact analytical methodology. > By using the Jacobi transformations as well as the hyperspherical coordinates we calculate the wavefunction and the energy spectra. > Our obtained energy relation reveals that the Rashba interaction appears solely in the center of mass section.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2011

Weak localization/antilocalization in a nearly symmetric In{sub 0.53}Ga{sub 0.47}As/In{sub 0.52}Al{sub 0.48}As quantum well

We report weak antilocalization (WAL) measurements in a nearly symmetric In{sub 0.53}Ga{sub 0.47}As/In{sub 0.52}Al{sub 0.48}As quantum well. In this system, an enhancement of the spin-orbit scattering time, equivalently the weakening of the WAL effect, is expected at carrier densities N{sub s} where equal magnitudes between the Rashba and Dresselhaus parameters ({alpha} = {+-}{beta}) are realized. Our magnetotransport measurements indeed exhibited a weakening of the WAL effect as a function of N{sub s}, though the weakening took place at only one carrier density. Our interpretation is that the value of {beta} is so small that the two carrier densities corresponding to {alpha} = {beta} and {alpha} = -{beta} are very close to each other. It turned out that the deduced values for the bulk Dresselhaus parameter {gamma} in In{sub 0.53}Ga{sub 0.47}As/In{sub 0.52}Al{sub 0.48}As quantum wells is considerably smaller than the k{center_dot}p value of 27 eVA{sup 3}.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2011

Low-lying spectra of {sup 9}{Lambda}Be and {sup 9}Be within three-cluster model

An {alpha}-cluster model is applied to study the low-lying spectra of the {sup 9}{Lambda}Be and {sup 9}Be nuclei. The {alpha}{alpha}{Lambda} and {alpha}{alpha}n three-body problems are numerically solved by the Faddeev equations in configuration space using phenomenological pair potentials with spin-orbital {alpha}{Lambda} and {alpha}n interactions taken into account. For the {sup 9}{Lambda}Be hypernucleus we found a set of the potentials that reproduces the experimental data for the ground state (1/2 {sup +}) binding energy and excitation energy of the 5/2{sup +} and 3/2 {sup +} states, simultaneously. The LS coupling scheme is used for partial wave analysis. The total orbital momentum is fixed for each energy level. Under this assumption we calculated the {sup 9}Be spectrum within {alpha}{alpha}n model. The experiential data are well reproduced by the model, when a new classification for low-lying levels of {sup 9}Be as members of spin-flip doublets is applied.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2011

Analyzing power in elastic scattering of {sup 6}He from a polarized proton target at 71 MeV/nucleon

The vector analyzing power has been measured for the elastic scattering of neutron-rich {sup 6}He from polarized protons at 71 MeV/nucleon making use of a newly constructed solid polarized proton target operated in a low magnetic field and at high temperature. Two approaches based on local one-body potentials were applied to investigate the spin-orbit interaction between a proton and a {sup 6}He nucleus. An optical model analysis revealed that the spin-orbit potential for {sup 6}He is characterized by a shallow and long-ranged shape compared with the global systematics of stable nuclei. A semimicroscopic analysis with an {alpha}+n+n cluster folding model suggests that the interaction between a proton and the {alpha} core is essentially important in describing the p+{sup 6}He elastic scattering. The data are also compared with fully microscopic analyses using nonlocal optical potentials based on nucleon-nucleon g matrices.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2011

Growth and Magneto-transport Characterization of Double-doped InGaAs/InAlAs Heterostructures with High Indium Compositions

We investigated double-doped InGaAs/InAlAs heterostructures with high indium compositions. The heterostructures were grown by molecular beam epitaxy on GaAs(001) with metamorphic step-graded buffer layers. The magneto-transport characterization was performed by using Hall-bar devices. We observed non-monotonic magneto-resistance oscillations, which indicate a single two-dimensional electron gas (2DEG) with multiple-subband occupation or a 2DEG bilayer. We also observed weak-antilocalization in all samples, which is an evidence of spin-orbit coupling.

36 MATERIALS SCIENCE↗
DOE OSTI2011

Strong circular photogalvanic effect in ZnO epitaxial films

A strong circular photogalvanic effect (CPGE) in ZnO epitaxial films was reported under interband excitation. It was observed that CPGE current is as large as 100 nA/W in ZnO, which is about one order in magnitude higher than that in InN film while the CPGE currents in GaN films are not detectable. The possible reasons for the above observations are the strong spin orbit coupling in ZnO or the inversed valence band structure of ZnO.

36 MATERIALS SCIENCE↗
DOE OSTI2011

Fine Structure of Optical Energy Levels Scheme for Ni{sup 2+} Doped in Inverted Perovskite BaLiF{sub 3}

The aim of this paper is to calculate the fine structure of the optical energy levels scheme of BaLiF{sub 3}:Ni{sup 2+} taken into account besides the spin-orbit interaction, also the spin-spin, orbit-orbit and spin-other-orbit interactions. The numerical theoretical crystal field parameters were computed using the model exchange charge calculations of crystal field, taking into account the effects of the covalent bond formation between the Ni{sup 2+} and F{sup -} ions. The Hamiltonian of the BaLiF{sub 3}:Ni{sup 2+} system has been diagonalized in a complete basis set spanned by all wave functions of the 3d{sup 8} electron configuration. The comparison of the calculated energy levels with experimental data gives a satisfactory agreement, which confirms the model and used method.

36 MATERIALS SCIENCE↗
NASA NTRS2018

Assessment of Sea Surface Salinity Products Using a Coupled ENSO Prediction Model

We assess the impact of satellite sea surface salinity (SSS) observations on seasonal to interannual variability of tropical Indo-Pacific Ocean dynamics as well as on dynamical ENSO forecasts. Twelve-month forecasts are initialized for each month from September 2011 to September 2017. All experiments assimilate satellite sea level (SL), sea surface temperature (SST), and in situ subsurface temperature and salinity observations (T(sub z), S(sub z)). Additionally various satellite, blended, and in-situ SSS products are assimilated. Using our intermediate-complexity coupled model as a transfer function, we test if more mature SSS model algorithms actually improve ENSO forecast skill. We find that including satellite SSS significantly improves Niño3.4 sea surface temperature anomaly validation, more mature SSS model algorithms are generally improving ENSO forecasts over time, and more satellite SSS helps to extend useful forecasts.

Hackert, E.↗
DOE OSTI2023

Coupled catalytic states and the role of metal coordination in Cas9

Controlling the activity of the CRISPR–Cas9 system is essential to its safe adoption for clinical and research applications. Although the conformational dynamics of Cas9 are known to control its enzymatic activity, details of how Cas9 influences the catalytic processes at both nuclease domains remain elusive. Here we report five cryo-electron microscopy structures of the active Acidothermus cellulolyticus Cas9 complex along the reaction path at 2.2–2.9 Å resolution. We observed that a large movement in one nuclease domain, triggered by the cognate DNA, results in noticeable changes in the active site of the other domain that is required for metal coordination and catalysis. Furthermore, the conformations synchronize the reaction intermediates, enabling coupled cutting of the two DNA strands. Consistent with the roles of conformations in organizing the active sites, adjustments to the metal-coordination residues lead to altered metal specificity of A. cellulolyticus Cas9 and commonly used Streptococcus pyogenes Cas9 in cells.

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

Intermediate-state-trapped mutants pinpoint G protein-coupled receptor conformational allostery

Understanding the roles of intermediate states in signaling is pivotal to unraveling the activation processes of G protein-coupled receptors (GPCRs). However, the field is still struggling to define these conformational states with sufficient resolution to study their individual functions. Here, we demonstrate the feasibility of enriching the populations of discrete states via conformation-biased mutants. These mutants adopt distinct distributions among five states that lie along the activation pathway of adenosine A 2A receptor (A 2A R), a class A GPCR. Our study reveals a structurally conserved cation-π lock between transmembrane helix VI (TM6) and Helix8 that regulates cytoplasmic cavity opening as a “gatekeeper” for G protein penetration. A GPCR activation process based on the well-discerned conformational states is thus proposed, allosterically micro-modulated by the cation-π lock and a previously well-defined ionic interaction between TM3 and TM6. Intermediate-state-trapped mutants will also provide useful information in relation to receptor-G protein signal transduction.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Initial Investigation of Coupled Electron-Photon Transport with SCEPTRE and RAPTURE (Rev.1.1)

The SCEPTRE1 code models coupled photon and electron transport in material media using discrete ordinates methods. The code can use different solvers in 1D and 3D in parallel, promising users the ability to run problems that are significant both in physics and computational scale. One capability that is perhaps unique at this time in the NNSA complex is SCEPTRE’s coupled photon– electron transport physics in a discrete ordinates approach. For example, incident x–rays can generate a significant electron population, whose transport can be simulated within the same code. In this context, fully–coupled means that photons can produce electrons and electrons can produce photons; uncoupled or no–coupling means photons do not produce electrons. Partial–coupling, an intermediate option in which photons can produce electrons but electrons do not produce photons, is not considered in the present work. The MCNP code can treat this physics with a Monte Carlo approach. MCNP should be viewed as complementary to SCEPTRE in both computational method (Monte Carlo versus discrete ordinates) as well as data libraries. SCEPTRE and MCNP should provide important checks on each other, especially from complementary modeling frameworks of a S n (discrete ordinates) mesh based method versus Monte Carlo particle based method. In order to learn more about SCEPTRE, and how it might inform engineering work at the Laboratory, we used it to carry out a set of initial studies. This was a series of 1D simulations of photon beams hitting Aluminum slabs. Our studies mainly used SCEPTRE directly, and made little use of the closely associated RAPTURE code (more on this below). The goals of these studies were first, to familiarize ourselves with operating the code, and second, to begin to assess the importance of coupled electron–photon transport. To support these studies, we began to develop a set of scripts to initialize inputs, run tools, process outputs, and plot results. An initial version of these scripts has been committed to the Lightning workflow repository. This memo relates the results of those studies.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2014

Tropical Pacific response to continental ice sheet topography

The last glacial maximum was marked by maximum land ice extent and lowest greenhouse gases concentration during the last ice age. We investigate the effect of glacial continental ice sheet topography on the large-scale tropical ocean–atmosphere climate, in particular the tropical Pacific, in an intermediate complexity coupled model. Increasing the thickness of continental ice sheets causes a southward displaced Pacific Intertropical Convergence Zone (ITCZ) and a strengthening (weakening) of northern (southern) hemisphere winter Hadley cell. The equatorial zonal sea surface temperature gradient weakened with an increased continental ice sheets thickness, the reduction being caused by cooling in the western equatorial Pacific and warming in the eastern equatorial Pacific. The evolution of the tropical climate with changing ice thickness has distinct quasi-linear and nonlinear parts. While the linear part is a direct response to the ice topographic changes, the nonlinear part was a finding of the tropical thermocline adjustment. Our analysis of a fully-coupled transient deglacial simulation strongly indicates the dominant role of ice sheet topography in determining the deglacial evolution of the simulated Pacific climate. The thickness of continental ice sheet, separate from ice albedo effect, has significant impact on the tropical ocean–atmosphere climate in particular with the meridional displacement in the Pacific ITCZ. The altered circulation states seen in the model may aid understanding of the relationship between tropical and high-latitude climate records in glacial-interglacial cycles.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Benchmarking the multiconfigurational Hartree method by the exact wavefunction of two harmonically trapped bosons with contact interaction

Highlights: • Comparison of exact and numerical single-particle density matrices. • Benchmark for multiconfigurational Hartree. • Convergence for large number of orbitals. We consider two bosons in a one-dimensional harmonic trap, interacting by a contact potential, and compare the exact solution of this problem to a self-consistent numerical solution by using the multiconfigurational time-dependent Hartree (MCTDH) method. We thereby benchmark the predictions of the MCTDH method with a few-body problem that has an analytical solution for the most commonly experimentally realized interaction potential in ultracold quantum gases. It is found that exact ground state energy and first order correlations are accurately reproduced by MCTDH up to the intermediate dimensionless coupling strengths corresponding to typical background scattering lengths of magnetically trapped ultracold dilute Bose gases. For larger couplings, established for example by (a combination of) Feshbach resonances and optical trapping, the MCTDH approach overestimates the depth of the trap-induced correlation dip of first order correlations in position space, as well as overestimates the fragmentation, defined as the average relative occupation of orbitals other than the energetically lowest one. We anticipate that qualitatively similar features in the correlation function may arise for larger particle numbers, paving the way for a quantitative assessment of the accuracy of MCTDH by experiments with ultracold atoms.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Breaking the Brønsted–Evans–Polanyi Relation with Dual-Metal Sites

Linear scaling relationships impose inherent limitations on catalyst activity; the Brønsted−Evans−Polanyi (BEP) relation, which correlates activation and reaction energies, is a prominent example. Here we report a dual-metal site catalyst (DMSC) on ceria that breaks the BEP relation for C−C coupling of methyl intermediates an elementary step in methane coupling to form ethane. The DMSC structure on CeO 2 (111) was discovered by density-functional theory (DFT) structural exploration and confirmed to be stable via ab initio thermodynamics and ab initio molecular dynamics. Homonuclear and heteronuclear DMSCs of Ni, Pd, Pt, Fe, Ru, Os, Co, Rh, and Ir (45 pairs in total) were examined for methyl affinity and methyl−methyl coupling activation energy. We found that many heteronuclear DMSCs break the BEP linear scaling due to a mixed low-affinity/high-affinity coadsorption of the two methyl groups, decoupling the step responsible for the activation energy (E a ) at the low-affinity site from the overall reaction energy (ΔE) determined by both sites. This mechanism of breaking the BEP relationship via the DMSCs offers a catalyst design principle for C−C coupling reactions.

Chen, Yiming [Vanderbilt Univ., Nashville, TN (Uni↗
DOE OSTI2023

Crystallization of polarons through charge and spin ordering transitions in 1T-TaS 2

The interaction of electrons with the lattice in metals can lead to reduction of their kinetic energy to the point where they may form heavy, dressed quasiparticles—polarons. Unfortunately, polaronic lattice distortions are difficult to distinguish from more conventional charge- and spin-ordering phenomena at low temperatures. Here we present a study of local symmetry breaking of the lattice structure on the picosecond timescale in the prototype layered dichalcogenide Mott insulator 1T-TaS 2 using X-ray pair-distribution function measurements. We clearly identify symmetry-breaking polaronic lattice distortions at temperatures well above the ordered phases, and record the evolution of broken symmetry states from 915 K to 15 K. The data imply that charge ordering is driven by polaron crystallization into a Wigner crystal-like state, rather than Fermi surface nesting or conventional electron-phonon coupling. At intermediate temperatures the local lattice distortions are found to be consistent with a quantum spin liquid state.

36 MATERIALS SCIENCE↗