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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 289 records · Page 16
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Why X(3872) is not a molecule

We discuss the scenario where the X(3872) resonance is the c c-bar = χ{sub c1}(2P) charmonium which “sits on” the D*{sup 0} D-bar {sup 0} threshold. We explain the shift of the mass of the X(3872) resonance with respect to the prediction of a potential model for the mass of the χ{sub c1}(2P) charmonium by the contribution of the virtual D* D-bar + c.c. intermediate states into the self energy of the X(3872) resonance. This allows us to estimate the coupling constant of the X(3872) resonance with the D*{sup 0} D-bar {sup 0} channel, the branching ratio of the X(3872) → D*{sup 0} D-bar {sup 0} + c.c. decay, and the branching ratio of the X(3872) decay into all non-D*{sup 0} D-bar {sup 0} + c.c. states. We predict a significant number of unknown decays of X(3872) via two gluon: X(3872) → gluongluon → hadrons. We suggest a physically clear program of experimental researches for verification of our assumption.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2017

Low-loss and energy efficient modulation in silicon photonic waveguides by adiabatic elimination scheme

High-speed Silicon Photonics calls for solutions providing a small footprint, high density, and minimum crosstalk, as exemplified by the recent development of integrated optical modulators. Yet, the performances of such modulators are hindered by intrinsic material losses, which results in low energy efficiency. Using the concept of Adiabatic Elimination, here, we introduce a scheme allowing for the low-loss modulation in densely packed waveguides. Our system is composed of two waveguides, whose coupling is mediated by an intermediate third waveguide. The signal is carried by the two outer modes, while the active control of their coupling is achieved via the intermediate dark mode. The modulation is performed by the manipulation of the central-waveguide mode index, leaving the signal-carrying waveguides unaffected by the loss. We discuss how Adiabatic Elimination provides a solution for mitigating signal losses and designing relatively compact, broadband, and energy-efficient integrated optical modulators.

14 SOLAR ENERGY↗
NASA NTRS1991

A variationally coupled FE-BE method for elasticity and fracture mechanics

A new method for coupling finite element and boundary element subdomains in elasticity and fracture mechanics problems is described. The essential feature of this new method is that a single variational statement is obtained for the entire domain, and in this process the terms associated with tractions on the interfaces between the subdomains are eliminated. This provides the additional advantage that the ambiguities associated with the matching of discontinuous tractions are circumvented. The method leads to a direct procedure for obtaining the discrete equations for the coupled problem without any intermediate steps. In order to evaluate this method and compare it with previous methods, a patch test for coupled procedures has been devised. Evaluation of this variationally coupled method and other methods, such as stiffness coupling and constraint traction matching coupling, shows that this method is substantially superior. Solutions for a series of fracture mechanics problems are also reported to illustrate the effectiveness of this method.

Lu, Y. Y.↗
DOE OSTI2016

Mitochondrial Hsp90 is a ligand-activated molecular chaperone coupling ATP binding to dimer closure through a coiled-coil intermediate

Heat-shock protein of 90 kDa (Hsp90) is an essential molecular chaperone that adopts different 3D structures associated with distinct nucleotide states: a wide-open, V-shaped dimer in the apo state and a twisted, N-terminally closed dimer with ATP. Although the N domain is known to mediate ATP binding, how Hsp90 senses the bound nucleotide and facilitates dimer closure remains unclear. In this paper we present atomic structures of human mitochondrial Hsp90 N (TRAP1 N ) and a composite model of intact TRAP1 revealing a previously unobserved coiled-coil dimer conformation that may precede dimer closure and is conserved in intact TRAP1 in solution. Our structure suggests that TRAP1 normally exists in an autoinhibited state with the ATP lid bound to the nucleotide-binding pocket. ATP binding displaces the ATP lid that signals the cis-bound ATP status to the neighboring subunit in a highly cooperative manner compatible with the coiled-coil intermediate state. We propose that TRAP1 is a ligand-activated molecular chaperone, which couples ATP binding to dramatic changes in local structure required for protein folding.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Predictive Dirac neutrino spectrum with strong CP solution in SU(5)L × SU(5)R unification

Abstract We develop a grand unified theory of matter and forces based on the gauge symmetry SU(5) L × SU(5) R with parity interchanging the two factor groups. Our main motivation for such a construction is to realize a minimal GUT embedding of left-right symmetric models that provide a parity solution to the strong CP problem without the axion. We show how the gauge couplings unify with an intermediate gauge symmetry SU(3) cL × SU(2) 2L × U(1) L × SU(5) R , and establish its consistency with proton decay constraints. The model correctly reproduces the observed fermion masses and mixings and leads tonaturally light Dirac neutrinoswith their Yukawa couplings suppressed by a factorM I /M G , the ratio of the intermediate scale to the GUT scale. We call this mechanism type II-Dirac seesaw. Furthermore, the model predictsδ CP = ±(130.4±1.2)° and$${m}_{{\nu }_{1}}$$= (4.8 – 8.4) meV for the Dirac CP phase and the lightest neutrino mass. We demonstrate how the model solves the strong CP problem via parity symmetry.

Physics↗
DOE OSTI2026

Vibrationally resolved cross sections for proton collisions with hydrogen molecules

The semi-classical molecular convergent close-coupling approach has been applied to proton collisions with molecular hydrogen in the ground electronic and vibrational state. Cross sections for electron loss and electron capture agree well with the experimental data in the intermediate energy range where coupling between electronic reaction channels is strong and previously available calculations produce inconsistent results. Results for elastic scattering and total excitation are compared with effective one-electron coupled-channel calculations, showing that accurate target structure makes an important difference to these cross sections at intermediate energies. The excitation cross sections are calculated using both the fixed-nuclei and adiabatic-nuclei approximations for transitions from the $X^1Σ^+_{\textrm{g}}$ state to the $B^1Σ^+_{\textrm{u}}$, $B'$$^1Σ^+_{\textrm{u}}$, $B''$$^1Σ^+_{\textrm{u}}$, $EF$$^1Σ^+_{\textrm{g}}$, $GK$$^1Σ^+_{\textrm{g}}$, $H$$^1Σ^+_{\textrm{g}}$, $C$$^1Π_{\textrm{u}}$, $D$$^1Π_{\textrm{u}}$, $D'$$^1Π_{\textrm{u}}$, $I$$^1Π_{\textrm{u}}$, and $J$$^1Δ_{\textrm{g}}$ states for proton energies from to keV. We find significant differences between the present ab initio calculations and the equivelocity scaled electron-scattering data that is currently used for collisional-radiative modelling. Furthermore, the adiabatic-nuclei calculations enable us to resolve the final vibrational level after excitation, producing a complete set of cross sections for excitation of ground-state molecular hydrogen for all electronic states up to $n = 3$, where $n$ is the united-atoms-limit principle quantum number.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2011

A nonlocal wave-wave interaction among Alfven waves in an intermediate-{beta} plasma

A nonlocal coupling mechanism to directly transfer the energy from large-scale magnetohydrodynamic (MHD) Alfven waves to small-scale kinetic Alfven waves is presented. It is shown that the interaction between a MHD Alfven wave and a reversely propagating kinetic Alfven wave can generate another kinetic Alfven wave, and this interaction exists in the plasmas where the thermal to magnetic pressure ratio is larger than the electron to ion mass ratio. The proposed nonlocal interaction may have a potential application to account for the observed electron scale kinetic Alfven waves in the solar wind and solar corona plasmas.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Spin–orbit configuration interaction study of spectral properties of PbO

Relativistic calculations of the structural and spectral properties of the PbO molecule can provide fundamental information about the importance of a proper treatment of angular momentum coupling among electrons in order to achieve accurate computational results for spectral properties. Specifically, the nature of these couplings in PbO is expected to be intermediate between the LS- and jj-coupling limits because of its light/heavy element composition. This article reports potential energy curves, transition energies, electric dipole transition moments, permanent dipole moments and spectroscopic constants of PbO calculated using a multireference single plus double excitations spin–orbit configuration interaction approach in the context of relativistic effective core potentials and their concomitant spin–orbit coupling operators. The calculated results are in general agreement with both available experimental results as well as earlier calculations. New values for properties of excited states are also reported. It is noteworthy that certain properties show larger deviations from previous calculations. Furthermore, these deviations are attributed to direct and indirect relativistic effects resulting from diatomic electron–electron angular momentum coupling effects, which are included consistently in the calculations reported herein.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2013

Gas turbine sealing apparatus

A gas turbine includes forward and aft rows of rotatable blades, a row of stationary vanes between the forward and aft rows of rotatable blades, an annular intermediate disc, and a seal housing apparatus. The forward and aft rows of rotatable blades are coupled to respective first and second portions of a disc/rotor assembly. The annular intermediate disc is coupled to the disc/rotor assembly so as to be rotatable with the disc/rotor assembly during operation of the gas turbine. The annular intermediate disc includes a forward side coupled to the first portion of the disc/rotor assembly and an aft side coupled to the second portion of the disc/rotor assembly. The seal housing apparatus is coupled to the annular intermediate disc so as to be rotatable with the annular intermediate disc and the disc/rotor assembly during operation of the gas turbine.

42 ENGINEERING↗
DOE OSTI2024

Multiconfigurational Electronic Structure of Nickel Cross-Coupling Catalysts Revealed by X-ray Absorption Spectroscopy

Ni II 2,2'-bipyridine complexes are commonly invoked intermediates in metallaphotoredox cross-coupling reactions. Despite their ubiquity, design principles targeting improved catalytic performance remain underdetermined. A series of Ni( R bpy)( R 'Ar)Cl (R = MeOOC, t-Bu, R' = CH 3 , CF 3 ) complexes were proposed to have multiconfigurational electronic structures on the basis of multiconfigurational/multireference calculations, with significant mixing of Ni → bpy metal-to-ligand charge transfer (MLCT) configurations into the ground-state wave function. Here, Ni K-edge and L 2,3 -edge X-ray absorption spectroscopies provide experimental support for the highly covalent and multiconfigurational electronic structures of these complexes. The pre-edge intensity in the K-edge spectrum reflects highly covalent Ni–aryl bonding. The L 3 -edge spectral shape is dependent on ligand functionalization, and a feature reflecting the MLCT character is assigned using prior ab initio and new semiempirical calculations. The results suggest the push/pull effects of the aryl/bpy ligands moderate the changes in electron density on Ni during the multiredox cross-coupling reaction cycle.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Distinct pressure evolution of coupled nematic and magnetic orders in FeSe

We present a microscopic study of nematicity and magnetism in FeSe over a wide temperature and pressure range using high-energy x-ray diffraction and time-domain Mössbauer spectroscopy. The low-temperature magnetic hyperfine field increases monotonically up to ~6 GPa. The orthorhombic distortion initially decreases under increasing pressure but is stabilized at intermediate pressures by cooperative coupling to the pressure-induced magnetic order. Close to the reported maximum of the superconducting critical temperature at p = 6.8GPa, the orthorhombic distortion suddenly disappears and a new tetragonal magnetic phase occurs. As a result, the pressure and temperature evolution of the structural and magnetic order parameters suggests that they have distinct origins.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Nonthermal Plasma-Stimulated C–N Coupling from CH 4 and N 2 Depends on the Presence of Surface CH x and Plasma-Phase CN Species

Formation of C–N containing compounds from plasma-catalytic coupling of CH 4 and N 2 over various transition metals (Ni, Pd, Cu, Ag, and Au) is investigated using a multimodal spectroscopic approach, combining polarization-modulation infrared reflection–absorption spectroscopy (PM-IRAS) and optical emission spectroscopy (OES). Through sequential experiments utilizing CH 4 and N 2 nonthermal plasmas, we minimize plasma-phase reactions and identify key intermediates for C–N coupling on metal surfaces. Results show that simultaneous CH 4 and N 2 exposure with plasma stimulation produces surface C–N species. However, N 2 –CH 4 sequential exposure does not lead to C–N species formation, while CH 4 –N 2 sequential exposure reveals the presence of CH x surface species and CN radical species as key precursors to C–N species formation. From further analysis using X-ray photoelectron spectroscopy and liquid chromatography–mass spectrometry, the influence of exposure conditions on the degree of nitrogen incorporation and the nature of C–N species formed were revealed. The work highlights the importance of surface chemistry and exposure conditions in surface C–N coupling with plasma stimulation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Dark matter detection, Standard Model parameters and Intermediate Scale Supersymmetry

The vanishing of the Higgs quartic coupling at a high energy scale may be explained by Intermediate Scale Supersymmetry, where supersymmetry breaks at (10 9 -10 12 ) GeV. The possible range of supersymmetry breaking scales can be narrowed down by precise measurements of the top quark mass and the strong coupling constant. On the other hand, nuclear recoil experiments can probe Higgsino or sneutrino dark matter up to a mass of 1012 GeV. We derive the correlation between the dark matter mass and precision measurements of standard model parameters, including supersymmetric threshold corrections. The dark matter mass is bounded from above as a function of the top quark mass and the strong coupling constant. The top quark mass and the strong coupling constant are bounded from above and below respectively for a given dark matter mass. We also discuss how the observed dark matter abundance can be explained by freeze-out or freeze-in during a matter-dominated era after inflation, with the inflaton condensate being dissipated by thermal effects.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

Quantum Routing and Entanglement Dynamics Through Bottlenecks

To implement arbitrary quantum circuits in architectures with restricted interactions, one may effectively simulate all-to-all connectivity by routing quantum information. We consider the entanglement dynamics and routing between two regions only connected through an intermediate “bottleneck” region with few qubits. In such systems, where the entanglement rate is restricted by a vertex boundary rather than an edge boundary of the underlying interaction graph, existing results such as the small incremental entangling theorem give only a trivial constant lower bound on the routing time (the minimum time to perform an arbitrary permutation). We significantly improve the lower bound on the routing time in systems with a vertex bottleneck. Specifically, for any system with two regions 𝐿,𝑅 with 𝑁 𝐿 ,𝑁 𝑅 qubits, respectively, coupled only through an intermediate region 𝐶 with 𝑁 𝐶 qubits, for any 𝛿 > 0 we show a lower bound of Ω⁢(𝑁$^{1−𝛿}_{𝑅}$/√𝑁 𝐿⁢ 𝑁 𝐶 ) on the Hamiltonian quantum routing time when using piecewise time-independent Hamiltonians, or time-dependent Hamiltonians subject to a smoothness condition. We also prove an upper bound on the average amount of bipartite entanglement between 𝐿 and 𝐶,𝑅 that can be generated in time 𝑡 by such architecture-respecting Hamiltonians in systems constrained by vertex bottlenecks, improving the scaling in the system size from 𝑂⁡(𝑁 𝐿⁢ 𝑡) to 𝑂⁡(√𝑁 𝐿⁢ 𝑡). As a special case, when applied to the star graph (i.e., one vertex connected to 𝑁 leaves), we obtain an Ω⁡(√𝑁 1−𝛿 ) lower bound on the routing time and on the time to prepare 𝑁/2 Bell pairs between the vertices. We also show that, in systems of free particles, we can route optimally on the star graph in time Θ⁡(√𝑁) using Hamiltonian quantum routing, obtaining a speedup over gate-based routing, which takes time Θ⁡(𝑁).

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Moiré superconductivity

Recently, superconductivity was discovered at very low densities in slightly misaligned graphene multilayers. Surprisingly, despite extremely low electronic density (about 10 –4 electrons per unit cell), these systems realize strong-coupling superconductivity, with the transition temperature being a large fraction of the Fermi energy $(T_C ~ 0.1_{ϵ_{F}})$. In this work, we propose a qualitative explanation for this remarkable phenomenon, highlighting similarities and qualitative differences with the conventional uniform high-density superconductivity. Most importantly, we find that periodic superimposed potential generically enhances local interactions relative to nonlocal (for instance, Coulomb) interactions. In addition, the density of states is enhanced as well, exponentially in modulation strength for low lying bands in some cases. Combination of these two effects makes moiré systems natural intermediate or strong-coupled superconductors, with potential for very high transition temperatures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Metabolic interdependencies between phylogenetically novel fermenters and respiratory organisms in an unconfined aquifer

Fermentation-based metabolism is an important ecosystem function often associated with environments rich in organic carbon, such as wetlands, sewage sludge, and the mammalian gut. The diversity of microorganisms and pathways involved in carbon and hydrogen cycling in sediments and aquifers and the impacts of these processes on other biogeochemical cycles remain poorly understood. Here we used metagenomics and proteomics to characterize microbial communities sampled from an aquifer adjacent to the Colorado River at Rifle, Colorado, USA, and document interlinked microbial roles in geochemical cycling. The organic carbon content in the aquifer was elevated via two acetate-based biostimulation treatments. Samples were collected at three time points, with the objective of extensive genome recovery to enable metabolic reconstruction of the community. Fermentative community members include genomes from a new phylum (ACD20), phylogenetically novel members of the Chloroflexi and Bacteroidetes, as well as candidate phyla genomes (OD1, BD1-5, SR1, WWE3, ACD58, TM6, PER, and OP11). These organisms have the capacity to produce hydrogen, acetate, formate, ethanol, butyrate, and lactate, activities supported by proteomic data. The diversity and expression of hydrogenases suggests the importance of hydrogen currency in the subsurface. Our proteogenomic data further indicate the consumption of fermentation intermediates by Proteobacteria can be coupled to nitrate, sulfate, and iron reduction. Thus, fermentation carried out by previously unstudied members of sediment microbial communities may be an important driver of diverse subsurface biogeochemical cycles.

metabolic interdependencies↗
DOE OSTI2014

Temperature dependent photoexcited carrier dynamics in multiferroic BiFeO{sub 3} film: A hidden phase transition

The ultrafast carrier dynamics of the multiferroic BiFeO{sub 3} film in a broad temperature range is investigated using optical pump-probe spectroscopy. The photoexcited electrons release their energy with optical phonons emission through electron-phonon coupling in about 1 ps. The following intermediate process is identified as dynamical spin-lattice coupling in several picoseconds. Furthermore, the peak values of the optical reflectivity and the time constants of carrier relaxation channels show significant changes while the temperature varies from 137.5 K to around 195 K, this aligns with the previously reported hidden phase transition. Our study demonstrates that ultrafast spectroscopy is a sensitive method to look into the dynamical interactions among the on-site high-energy electrons accumulated in the p conduction band of Bi, coherent optical phonon, as well as the spin degree of freedom. These features play crucial roles in the characterization of phase transitions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗