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NASA NTRS2004

IR Fine-Structure Line Signatures of Central Dust-Bounded Nebulae in Luminous Infrared Galaxies

To date, the only far-infrared spectroscopic observations of ultraluminous infrared galaxies have been obtained with the European Space Agency s Infrared Space Observatory Long Wavelength Spectrometer. The spectra of these galaxies are characterized by molecular absorption lines and weak emission lines from photodissociation regions (PDRs), but no far-infrared (greater than 40 microns) lines from ionized regions have been detected. ESA s Herschel Space Observatory, slated for launch in 2007, will likely be able to detect these lines in samples of local and moderate redshift ultra luminous galaxies and to enable measurement of the ionization parameters, the slope of the ionizing continuum, and densities present in the ionized regions of these galaxies. The higher spatial resolution of proposed observatories discussed in this workshop will enable isolation of the central regions of local galaxies and detection of these lines in high-redshift galaxies for study of the evolution of galaxies. Here we discuss evidence for the e.ects of absorption by dust within ionized regions and present the spectroscopic signatures predicted by photoionization modeling of dust-bounded regions.

Fischer, J.↗

DOE OSTI2025

Shake-Down Spectroscopy as State- and Site-Specific Probe of Ultrafast Chemical Dynamics

Tracking the multifarious ultrafast electronic and structural changes occurring in a molecule during a photochemical transformation is a challenging endeavor that benefits from recent experimental and computational progress in time-resolved techniques. Measurements of valence electronic states, which provide a global picture of the bonding structure of the molecule, and core electronic states, which provide insight into the local environment, traditionally require different approaches and are often studied separately. Here, we demonstrate that X-ray pulses from a seeded free-electron laser (FEL) enable the measurement of high-resolution, time-resolved X-ray photoelectron spectra (XPS) that capture weak satellite states resulting from shake-down processes in a valence-excited molecule. This approach effectively combines the advantages of both valence- and core-state investigations. We applied this method to investigate photoexcited CS2 molecules, where the role of internal conversion (IC) and intersystem crossing (ISC) in determining the predissociation dynamics is controversial. We present XPS spectra from photoexcited CS2, obtained at the FERMI FEL. High-resolution measurements, compared to the corresponding spectra obtained from accurate multireference quantum chemical calculations, reveal that shake-down satellite channels are highly sensitive to both valence electronic and geometric changes. Previous studies of the predissociation dynamics have led to uncertain assignments of the branching between singlet and triplet excited states. We derive a propensity rule that demonstrates the spin-selectivity of the shake-downs. This selectivity allows us to unequivocally assign contributions from the bright and dark singlet excited states, with populations tracked along the predissociation dynamic pathway.

Thompson, Henry J. [Univ. of Southampton (United K↗

DOE OSTI2026

Interplay of Kondo physics with incommensurate charge density waves in CeTe 3

CeTe 3 is a 2-dimensional (2D) Van der Waals (VdW) material with incommensurate charge density waves (CDW), extremely high transition temperature (T CDW ), and a large momentum-dependent CDW gap that leaves a significant portion of the Fermi surface intact. It is also considered to be a weak Kondo system, a property unexpected for a material with incommensurate CDW, where each atomic site is slightly different. Here, we study the properties of the CDW state in several RTe3 (R is rare earth) materials and examine the hybridization of itinerant states with the localized Ce 4f multiplet in CeTe 3 by using angle resolved photoemission spectroscopy. We find that the renormalization of the itinerant states originating from the hybridization with the deeper localized 4f states at −260 meV is k−dependent and extends to the Fermi level. As these localized states are far from the Fermi level, the observed hybridization affects the effective masses only marginally and does not lead to heavy fermions. However, since the same renormalizing mechanism normally leads to the heavy fermion physics when the localized 4f states are near the Fermi level, our observation of its strong k−dependence suggests that this could be the reason for discrepancy between the heavy masses in specific heat and light ones in Shubnikov de Haas oscillations, often observed in heavy fermions.

36 MATERIALS SCIENCE↗

NASA NTRS1984

Observation of an oscillating magnetic field shell at three locations

The complex magnetic-pulsation event near magnetic shell L = 4.5 at 1830-1930 UT on July 14, 1982, is characterized on the basis of observations obtained by the DE-1 satellite near the equator and by magnetic stations at Siple, Antarctica, and Roberval, Quebec, Canada, at opposite ends of the L = 4.2 field line. The data are presented graphically and discussed in the light of theoretical models. The main features (in sequence) observed were a brief 120-sec compressional pulsation, a 5-nT 180-sec transverse pulsation, a weak 44-sec transverse pulsation, and a rapidly developing 240-sec azimuthal pulsation. The 180-sec and 240-sec pulsations are found to be large-scale toroidal oscillations on one and two resonant shells, respectively, while the 44-sec pulsation appears to be more localized.

Cahill, L. J.↗

NASA NTRS1989

Ground-state coding in partially connected neural networks

Patterns over (-1,0,1) define, by their outer products, partially connected neural networks, consisting of internally strongly connected, externally weakly connected subnetworks. The connectivity patterns may have highly organized structures, such as lattices and fractal trees or nests. Subpatterns over (-1,1) define the subcodes stored in the subnetwork, that agree in their common bits. It is first shown that the code words are locally stable stares of the network, provided that each of the subcodes consists of mutually orthogonal words or of, at most, two words. Then it is shown that if each of the subcodes consists of two orthogonal words, the code words are the unique ground states (absolute minima) of the Hamiltonian associated with the network. The regions of attraction associated with the code words are shown to grow with the number of subnetworks sharing each of the neurons. Depending on the particular network architecture, the code sizes of partially connected networks can be vastly greater than those of fully connected ones and their error correction capabilities can be significantly greater than those of the disconnected subnetworks. The codes associated with lattice-structured and hierarchical networks are discussed in some detail.

Baram, Yoram↗

NASA NTRS2014

Modeling the Influences of Aerosols on Pre-Monsoon Circulation and Rainfall over Southeast Asia

We conduct several sets of simulations with a version of NASA's Goddard Earth Observing System, version 5, (GEOS-5) Atmospheric Global Climate Model (AGCM) equipped with a two-moment cloud microphysical scheme to understand the role of biomass burning aerosol (BBA) emissions in Southeast Asia (SEA) in the pre-monsoon period of February-May. Our experiments are designed so that both direct and indirect aerosol effects can be evaluated. For climatologically prescribed monthly sea surface temperatures, we conduct sets of model integrations with and without biomass burning emissions in the area of peak burning activity, and with direct aerosol radiative effects either active or inactive. Taking appropriate differences between AGCM experiment sets, we find that BBA affects liquid clouds in statistically significantly ways, increasing cloud droplet number concentrations, decreasing droplet effective radii (i.e., a classic aerosol indirect effect), and locally suppressing precipitation due to a deceleration of the autoconversion process, with the latter effect apparently also leading to cloud condensate increases. Geographical re-arrangements of precipitation patterns, with precipitation increases downwind of aerosol sources are also seen, most likely because of advection of weakly precipitating cloud fields. Somewhat unexpectedly, the change in cloud radiative effect (cloud forcing) at surface is in the direction of lesser cooling because of decreases in cloud fraction. Overall, however, because of direct radiative effect contributions, aerosols exert a net negative forcing at both the top of the atmosphere and, perhaps most importantly, the surface, where decreased evaporation triggers feedbacks that further reduce precipitation. Invoking the approximation that direct and indirect aerosol effects are additive, we estimate that the overall precipitation reduction is about 40% due to the direct effects of absorbing aerosols, which stabilize the atmosphere and reduce surface latent heat fluxes via cooler land surface temperatures. Further refinements of our two-moment cloud microphysics scheme are needed for a more complete examination of the role of aerosol-convection interactions in the seasonal development of the SEA monsoon.

SE Asia Monsoon↗

DOE OSTI2021

Electronic structure of chromium trihalides beyond density functional theory

In this work, we explore the electronic band structure of freestanding monolayers of chromium trihalides Cr X 3 , X = Cl, Br, I, within an advanced ab initio theoretical approach based on the use of Green's function functionals. We compare the local density approximation with the quasiparticle self-consistent GW (QS GW ) approximation and its self-consistent extension ( QS G W ^ ) by solving the particle-hole ladder Bethe-Salpeter equations to improve the effective interaction W . We show that, at all levels of theory, the valence band consistently changes shape in the sequence Cl → Br → I , and the valence band maximum shifts from the M point to the Γ point. By analyzing the dynamic and momentum-dependent self-energy, we show that QS G W ^ adds to the localization of the systems in comparison with QS GW , thereby leading to a narrower band and reduced amount of halogens in the valence band manifold. Further analysis shows that X = Cl is most strongly correlated, and X = I is least correlated (most bandlike) as the hybridization between Cr d and X p enhances in the direction Cl → Br → I . For CrBr 3 and CrI 3 , we observe remarkable differences between the QS GW and QS G W ^ valence band structures, while their eigenfunctions are very similar. We show that weak perturbations, like moderate strain, weak changes to the d - p hybridization, and adding small U , can flip the valence band structures between these two solutions in these materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2024

Regulating the Electron Distribution of Metal-Oxygen for Enhanced Oxygen Stability in Li-rich Layered Cathodes

Li-rich Mn-based layered oxides (LLO) hold great promise as cathode materials for lithium-ion batteries (LIBs) due to their unique oxygen redox (OR) chemistry, which enables additional capacity. However, the LLOs face challenges related to the instability of their OR process due to the weak transition metal (TM)-oxygen bond, leading to oxygen loss and irreversible phase transition that results in severe capacity and voltage decay. Herein, a synergistic electronic regulation strategy of surface and interior structures to enhance oxygen stability is proposed. In the interior of the materials, the local electrons around TM and O atoms may be delocalized by surrounding Mo atoms, facilitating the formation of stronger TM—O bonds at high voltages. Besides, on the surface, the highly reactive O atoms with lone pairs of electrons are passivated by additional TM atoms, which provides a more stable TM—O framework. Hence, this strategy stabilizes the oxygen and hinders TM migration, which enhances the reversibility in structural evolution, leading to increased capacity and voltage retention. This work presents an efficient approach to enhance the performance of LLOs through surface-to-interior electronic structure modulation, while also contributing to a deeper understanding of their redox reaction.

25 ENERGY STORAGE↗

DOE OSTI2024

A block-spectral adaptive H-/$p$-refinement strategy for shock-dominated problems

An adaptive H-/p-refinement strategy using a novel sensor is devised and tested in a block-spectral compressible Euler code equipped with adaptive-mesh refinement (AMR) and high-order flux-reconstruction numerics. At each Gauss quadrature point (or solution point) within each spectral block (or mesh element) the discrete velocity jump ΔU = ∂U/∂y 1 Δy 1 + ∂V/∂y 2 Δy 2 + ∂W/∂y 3 Δy 3 is calculated and normalized by the local speed of sound, a. Here, the grid spacing, Δx i , is calculated in each direction as the distance between auxiliary Gauss-Lobatto points, staggered relative to the solution points. The polynomial order is increased from p = 0 to p = p max in regions of weak compression, (ΔU/a) crit < ΔU/a < 0 and kept at p = p max in regions of flow expansion ΔU/a ≥ 0, while staying at the H = 0 base mesh level. Regions experiencing strong compressions, i.e. ΔU/a < (ΔU/a) crit , are H-refined up to H = H max where H max is applied at the location of maximum compression, ΔU/a = min(ΔU/a) in the domain, while keeping p = 0 to guarantee robustness and monotonicity of the solution in the H refined region. The critical value of (ΔU/a) crit = -0.06 is found to effectively separate smooth and non-smooth solution regions, supported by a 1D detonation initiation test case in ideal gas and a shock-to-detonation transition in high explosives. Using this value, the Sod shock tube, Shu-Osher problem, double Mach reflection and a 2D detonation in a high-explosive are simulated with the proposed adaptive H-/p-refinement. In the Sod shock tube case, p-refinement resolves the (weak) contact discontinuity while H-refinement enhances the grid resolution in the shock exploiting the monotonicity of the p = 0 reconstruction. For the Shu-Osher problem, p-refinement captures the small-scale oscillations trailing the shock that would be otherwise attenuated, while H-refinement triggered by the ΔU-sensor appropriately tracks the shock. In the double Mach reflection problem, H-refinement confines the numerical diffusion around the reflected shock while p-refinement recaptures many physical features trailing the shock. Finally, in the 2D high-explosive detonation case, H-refinement follows the leading shock and resolves the curvature of the detonation wave, while p-refinement adds resolution to the trailing reaction zone. Finally, the proposed methodology is tested in a detonation-wave propagation test case in high-explosives with numerical predictions comparing favorably against experiments.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

Recognition competes with hydration in anion-triggered monolayer formation of cyanostar supra-amphiphiles at aqueous interfaces

The triggered self-assembly of surfactants into organized layers at aqueous interfaces is important for creating adaptive nanosystems and understanding selective ion extraction. While these transformations require molecular recognition, the underlying driving forces are modified by the local environment in ways that are not well understood. Herein, we investigate the role of ion binding and ion hydration using cyanosurf, which is composed of the cyanostar macrocycle, and its binding to anions that are either size-matched or mis-matched and either weakly or highly hydrated. We utilize the supra-amphiphile concept where anion binding converts cyanosurf into a charged and amphiphilic complex triggering its self-organization into monolayers at the air–water interface. Initially, cyanosurf forms aggregates at the surface of a pure water solution. When the weakly hydrated and size-matched hexafluorophosphate (PF 6 - ) and perchlorate (ClO 4 - ) anions are added, the macrocycles form distinct monolayer architectures. Surface-pressure isotherms reveal significant reorganization of the surface-active molecules upon anion binding while infrared reflection absorption spectroscopy show the ion-bound complexes are well ordered at the interface. Vibrational sum frequency generation spectroscopy shows the water molecules in the interfacial region are highly ordered in response to the charged monolayer of cyanosurf complexes. Consistent with the importance of recognition, we find the smaller mis-matched chloride does not trigger the transformation. However, the size-matched phosphate (H 2 PO 4 - ) also does not trigger monolayer formation indicating hydration inhibits its interfacial binding. These studies reveal how anion-selective recognition and hydration both control the binding and thus the switching of a responsive molecular interface.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

ECEI characterization of pedestal fluctuations in quiescent H-mode plasmas in DIII-D

Here, electron cyclotron emission imaging (ECEI) is employed to characterize the magneto hydraulics dynamics (MHD) fluctuations at the quiescent H-mode pedestals in DIII-D. Pedestal MHD fluctuations cause ECE radiation temperature fluctuations $\delta {T_{e{\text{,rad}}}}$ in both the pedestal and scrape-off-layer (SOL). A synthetic ECE platform is utilized for detailed interpretation of the ECEI signals in the SOL and pedestal regions. It is observed that the ECE radiation $\delta {T_{e{\text{,rad}}}}$, which is located in the SOL region according to the cold and optically thick plasma resonance assumption, is extremely sensitive to MHD radial displacements near the separatrix, exhibiting radiation inversion to $\delta {T_{e{\text{,rad}}}}$ at the pedestal. Here, the radiation inversion refers to the opposite phase between the radiation fluctuation at the pedestal and the radiation fluctuation at the SOL. Consequently, the quasi-coherent MHD (QCM), which displays a radiation inversion, is found to be consistent with an MHD radial structure that has a strong displacement near the separatrix. In contrast, the edge harmonic oscillation (EHO), which displays weak or no inversion, is found to be consistent with an MHD radial displacement structure peaking at the pedestal top. The ECEI data, interpreted with synthetic ECE, are in qualitative agreement with beam emission spectroscopy measurements on DIII-D for the relative radial extent and localization of the EHO and QCM. The high sensitivity of ECE radiation to separatrix displacements can be used to detect turbulence or MHD fluctuations near the separatrix, which may affect the transport across the separatrix and the wetted area in the divertor. The $\delta {T_{e{\text{,rad}}}}$ inversion measured with an ECE or ECEI system potentially provides important information on the magnetic field $\left| {{B_{{\text{sep}}}}} \right|$ at the separatrix, which helps constrain the pedestal equilibrium reconstruction and achieve an unambiguous mapping of the ECE/ECEI system with respect to the separatrix.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

NASA NTRS1979

A study of the interaction of a normal shock wave with a turbulent boundary layer at transonic speeds

An asymptotic description is derived for the interaction of a weak normal shock wave and a turbulent boundary layer along a plane wall. In the case studied the nondimensional friction velocity is small in comparison with the nondimensional shock strength, and the shock wave extends well into the boundary layer. Analytical results are described for the local pressure distribution and wall shear, and a criterion for incipient separation is proposed. A comparison of predicted pressures with available experimental data includes the effect of longitudinal wall curvature.

Messiter, A. F.↗

NASA NTRS1983

A nested-grid mesoscale numerical weather prediction model modified for Space Shuttle operational requirements

A nested-grid mesoscale atmospheric simulation system (MASS) is tested over Florida for the case of intense seabreeze-induced convection. The goal of this modeling system is to provide real-time aviation weather support which is designed to fit local terminal operations such as those supporting NASA's STS. Results from a 58 km and a 14.5 km nested-grid simulation show that this version of the MASS is capable of simulating many of the basic characteristics of convective complexes during periods of relatively weak synoptic scale flow regimes. However, it is noted that extensive development work is required with nested-grid cumulus and planetary boundary layer parameterization schemes before many of the meso-beta scale features such as thunderstorm downdraft-produced bubble high pressure centers can be accurately simulated. After these schemes are properly tuned, MASS can be utilized to initialize microscale modeling systems.

Kaplan, M. L.↗

NASA NTRS1991

Simulated optical images of galaxies at z about 1 using ultraviolet images of nearby galaxies

Ultraviolet sounding rocket images of several nearby galaxies are used to simulate the appearance in optical bandpasses of similar systems at redshifts z = 0.5-2.67, as observed by the WFPC on HST and by ground-based instruments. Since the morphology of galaxies is a strong function of the wavelength, the appearance of galaxies at large redshifts is subjected to a large k-correction effect. The strong dependence of monochromatic surface brightness on redshift also implies that observed morphology of distant systems will be crucially dependent on the limiting surface brightness set by the sky background. Although the angle subtended by sources depends only weakly on z, the fraction of a galaxy whose surface brightness is above the detection threshold varies strongly with z. Morphological distinctions of spiral from elliptical, spiral from irregular, and barred from unbarred types become more difficult, as does accurate evaluation of interactions or of the local environment.

Bohlin, Ralph C.↗

NASA NTRS1997

Cellular mechanisms underlying growth asymmetry during stem gravitropism

Plant stems respond to gravitropic stimulation with a rapid, local and reversible change in cell growth rate (elongation), generally on both the upper and lower sides of the stem. The cellular and biochemical mechanisms for this differential growth are reviewed. Considerable evidence implicates an asymmetry in wall pH in the growth response. The strengths and weaknesses of the wall "loosening enzyme" concept are reviewed and the possibility of expansin involvement in the bending response of stems is considered. Also discussed is the possibility that wall stiffening processes, e.g. phenolic coupling driven by oxidative bursts or altered orientation of newly deposited cellulose, might mediate the growth responses during gravitropism.

NASA Discipline Plant Biology↗

DOE OSTI2020

Electronic energy gap closure and metal-insulator transition in dense liquid hydrogen

Here, using quantum Monte Carlo (QMC) calculations, we investigate the insulator-metal transition observed in liquid hydrogen at high pressure. Below the critical temperature of the transition from the molecular to the atomic liquid, the fundamental electronic gap closure occurs abruptly, with a small discontinuity reflecting the weak first-order transition in the thermodynamic equation of state. Above the critical temperature, molecular dissociation sets in while the gap is still open. When the gap closes, the decay of the off-diagonal reduced density matrix shows that the liquid enters a gapless, but localized, phase: there is a crossover between the insulating and the metallic liquids. Compared to different density functional theory (DFT) functionals, our QMC calculations provide larger values for the fundamental gap and the electronic density of states close to the band edges, indicating that optical properties from DFT potentially benefit from error cancellations.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Exceptionally stable preindustrial sea level inferred from the western Mediterranean Sea

An accurate record of preindustrial (pre-1900 CE) sea level is necessary to contextualize modern global mean sea level (GMSL) rise with respect to natural variability. Precisely dated phreatic overgrowths on speleothems (POS) provide detailed rates of Late Holocene sea-level rise in Mallorca. Statistical analysis indicates that sea level rose locally by 0.12 to 0.31 m (95% confidence) from 3.26 to 2.84 thousand years (ka) ago (2σ) and remained within 0.08 m (95% confidence) of preindustrial levels from 2.84 ka to 1900 CE. This sea-level history is consistent with glacial isostatic adjustment models adopting relatively weak upper mantle viscosities of ~10 20 Pa s. There is virtual certainty (>0.999 probability) that the average GMSL rise since 1900 CE has exceeded even the high average rate of sea-level rise between 3.26 and 2.84 ka inferred from the POS record. We conclude that modern GMSL rise is anomalous relative to any natural variability in ice volumes over the past 4000 years.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2024

ALP-Assisted Electroweak Phase Transition and Baryogenesis

Axion-like particles (ALPs) can be naturally lighter than the electroweak scale. We consider an ALP that couples to the Standard Model Higgs to achieve the strong first-order electroweak phase transition. We discuss the two-field dynamics of the phase transition and the associated computation in detail and identify the viable parameter space. The ALP mass can be from the MeV to GeV scale. Baryon asymmetry can be explained by local baryogenesis without violating the electron electric dipole moment bound. The viable parameter space can be probed through Higgs exotic decay, rare kaon decay, the electron electric dipole moment, and the effective number of neutrinos in the cosmic microwave background. The gravitational-wave signal is too weak to be detected.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗