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At least 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

MeerKAT view of the dancing ghosts – peculiar galaxy pair PKS 2130−538 in Abell 3785

ABSTRACT We present MeerKAT L-band (886–1682 MHz) observations of the extended radio structure of the peculiar galaxy pair PKS 2130−538 known as the ‘Dancing Ghosts’. The complex of bending and possibly interacting jets and lobes originate from two active galactic nuclei hosts in the Abell 3785 galaxy cluster, one of which is the brightest cluster galaxy. The radio properties of the PKS 2130−538 – flux density, spectral index, and polarization – are typical for large, bent-tail galaxies. We also investigate a number of thin extended low surface brightness filaments originating from the lobes. South-east from the Dancing Ghosts, we detect a region of low surface brightness emission that has no clear origin. While it could originate from the Abell 3785 radio halo, we investigate the possibility that it is associated with the two PKS 2130−538 hosts. We find no evidence of interaction between the two PKS 2130−538 hosts.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS2010

Evidence for Interlayer Collapse of Nontronite on Mars from Laboratory Visible and Near-IR Reflective Spectra

Dioctahedral smectites (e.g., nontronite and montmorillionite) are interpreted to occupy the optical surface of Mars at a number of locations on the basis of spectral features derived from interlayer H2O and MOH (M=Fe(3+)2, Fe(3+)Al, Al2, etc.) as observed by orbiting MRO-CRISM and MEx-OMEGA hyperspectral imaging spectrometers. At wavelengths shorter than approximately 2.7 micrometers, the strongest bands from interlayer H2O occur at approximately 1.4 and 1.9 micrometers from 2v1 and v1+v2, respectively, where v1 and v2 are the fundamental stretching and bending vibrations of the H2O molecule. Smectite MOH vibrations occur near 1.4 micrometers (stretching overtone) and in the region between 2.1 and 2.7 micrometers (stretching + bending combination). Because interlayer H2O can exchange with the martian environment, a number of studies have examined the strength of the interlayer H2O spectral features under Mars-like environmental conditions. The relationship between spectral properties and the underlying crystal structure of the smectites was not determined, and the extent of interlayer H2O removal was not established. We report combined visible and near-IR (VNIR), Mossbauer (MB), and powder X-ray diffraction (XRD) data for samples of the Fe-bearing smectite nontronite where the interlayer was collapsed by complete removal of interlayer H2O.

Morris, Richard V.↗
NASA NTRS2015

Line Mixing in Parallel and Perpendicular Bands of CO2: A Further Test of the Refined Robert-Bonamy Formalism

Starting from the refined Robert-Bonamy formalism [Q. Ma, C. Boulet, and R. H. Tipping, J. Chem. Phys. 139, 034305 (2013)], we propose here an extension of line mixing studies to infrared absorptions of linear polyatomic molecules having stretching and bending modes. The present formalism does not neglect the internal degrees of freedom of the perturbing molecules, contrary to the energy corrected sudden (ECS) modeling, and enables one to calculate the whole relaxation matrix starting from the potential energy surface. Meanwhile, similar to the ECS modeling, the present formalism properly accounts for roles played by all the internal angular momenta in the coupling process, including the vibrational angular momentum. The formalism has been applied to the important case of CO2 broadened by N2. Applications to two kinds of vibrational bands (sigma yields sigma and sigma yields pi) have shown that the present results are in good agreement with both experimental data and results derived from the ECS model.

Semiclassical theories↗
NASA NTRS1973

Evaluation of feasibility of mapping seismically active faults in Alaska

The author has identified the following significant results. The sharp bend in the Alaska Range near 65 deg N, 150 deg W in now thought to enclose a corner of the northwesterly migrating north Pacific lithospheric plate. Subduction of the plate beneath the continent is believed, on the basis of hypocentral distribution, to occur along Cook Inlet and the eastern flanks of the Aleutian and Alaska Ranges as far northward as Mt. McKinley. The nature of tectonic deformation here, particularly in the area of the bend in the Alaska Range, is understandably complex. The Denali fault is thought to be a transform character in the vicinity of Mt. McKinley (i.e., it is thought to be the surface along which the oceanic plate separates from the continental plate). On the ERTS-1 imagery, however, it appears that there are a number of sub-parallel faults which branch off of the Denali fault in a southwesterly direction. Slippage along these would tend to squeeze material around the inside of the band rather than the plate being directly underthrust. All of these sub-parallel faults are seismically active. The right-lateral fault-plane solution obtained for this event is consistent with the concept of slippage around the bend on a set of sub-parallel faults in the manner postulated. The best images to show these features are 1066-20444 and 1266-20572.

Gedney, L. D.↗
NASA NTRS1999

Interstellar PAH Emission in the 11-14 micron Region: New Insights and a Tracer of Ionized PAHs

The Ames infrared spectral database of isolated, neutral and ionized polycyclic aromatic hydrocarbons (PAHs) shows that aromatic CH out-of-plane bending frequencies are significantly shifted upon ionization. For non-adjacent and doubly-adjacent CH groups, the shift is pronounced and consistently toward higher frequencies. The non-adjacent modes are blueshifted by an average of 27 per cm and the doubly-adjacent modes by an average of 17 per cm. For triply- and quadruply-adjacent CH out-of-plane modes the ionization shifts are more erratic and typically more modest. As a result of these ionization shifts, both the non-adjacent and doubly-adjacent CH out-of-plane modes move out of the regions classically associated with their respective vibrations in neutral PAHs. The doubly-adjacent modes of ionized PAHs tend to fall into the frequency range traditionally associated with the non-adjacent modes, while the non-adjacent modes are shifted to frequencies above those normally attributed to out-of-plane bending vibrations. Consequently, the origin of the interstellar infrared emission feature near 11.2 microns, traditionally attributed to the out-of-plane bending of non-adjacent CH groups on PAHs is rendered ambiguous. Instead, this feature likely reflects contributions from both non-adjacent CH units in neutral PAHs and doubly-adjacent CH units in PAH cations, the dominant charge state in the most energetic emission regions. This greatly relieves the structural constraints placed on the interstellar PAH population by the dominance of the 11.2 micron band in this region and eliminates the necessity to invoke extensive dehydrogenation of the emitting species. Furthermore, these results indicate that the emission between 926 and 904 per cm (10.8 and 11.1 microns) observed in many sources can be unambiguously attributed to the non-adjacent CH out-of-plane bending modes of moderately-sized (fewer than 50 carbon atom) PAH cations making this emission an unequivocal tracer of ionized interstellar PAHs.

Hudgins, Douglas M.↗
DOE OSTI2022

Bending as a control knob for the electronic and optical properties of phosphorene nanoribbons

We have assessed mechanical bending as a powerful controlling tool for the electronic structure and optical properties of phosphorene nanoribbons. We use state-of-the-art density functional approximations in our work. The overall performance of the recently developed meta-generalized gradient approximation (meta-GGA) mTASK [Phys. Rev. Materials 5, 063803 (2021)] functional establishes the method as a useful alternative to the screened hybrid HSE06 for better band gaps of phosphorene nanoribbons. We present a detailed analysis to interpret the optical absorption of bent phosphorene nanoribbons using the GW-Bethe-Salpeter approximation. Finally, we demonstrate the important role of the unoccupied in-gap state and conclude that this in-gap state in armchair nanoribbons introduced by bending can significantly affect the properties of low-energy excitons and add some useful opportunities for applications in optoelectronic devices.

36 MATERIALS SCIENCE↗
NASA NTRS1993

Electronic and vibrational spectra of matrix isolated anthracene radical cations - Experimental and theoretical aspects

The IR vibrational and visible/UV electronic absorption spectra of the anthracene cation, An(+), were studied experimentally, in argon matrices at 12 K, as well as theoretically, using ab initio calculations for the vibrational modes and enhanced semiempirical methods with configuration interaction for the electronic spectra. It was found that both approaches predicted well the observed photoelectron spectrum. The theoretical IR intensities showed some remarkable differences between neutral and ionized species (for example, the CH in-plane bending modes and CC in-plane stretching vibrations were predicted to increase by several orders of magnitude upon ionization). Likewise, estimated experimental IR intensities showed a significant increase in the cation band intensities over the neutrals. The implication of these findings for the hypothesis that polycyclic aromatic hydrocarbon cations are responsible for the unidentified IR emission bands from interstellar space is discussed.

Szczepanski, Jan↗
DOE OSTI2022

Size Effect of Local Current-Voltage Characteristics of MX 2 Nanoflakes: Local Density of States Reconstruction from Scanning Tunneling Microscopy Experiments

Local current-voltage characteristics for low-dimensional transition-metal dichalcogenides (LDTMD), as well as the reconstruction of their local density of states (LDOS) from scanning tunneling microscopy (STM) experiments, are of fundamental interest and can be useful for advanced applications. Most of the existing models either have limited applicability for complex-shaped LDTMDs (e.g., those based on the Simmons approach) or require solving of an ill-defined integral equation to deconvolute the unknown LDOS (e.g., those based on the Tersoff approach). Using a serial expansion of the Tersoff formulas, we propose a flexible method to reconstruct the LDOS from local current-voltage characteristics measured in STM experiments. We establish a set of key physical parameters, which characterize the tunneling current of a STM-probe–sample contact and the sample LDOS expanded in Gaussian functions. Using a direct variational method coupled with probabilistic analysis, we determine these parameters from the STM experiments for MoS2 nanoflakes with different numbers of layers. The main result is the reconstruction of the LDOS in a relatively wide energy range around the Fermi level, which allows us to gain insight into the local band structure of LDTMDs. The reconstructed LDOS reveal pronounced size effects for the single-layer, two-layer, and three-layer MoS 2 nanoflakes, which we relate to the low dimensionality and strong bending or corrugation of the nanoflakes. We hope that the proposed elaboration of the Tersoff approach, allowing LDOS reconstruction, will be of critical interest for the quantitative description of STM experiments and also of use to better understand the microscopic physical aspects of the surface, strain, and bending contributions to the LDTMDs’ electronic properties.

42 ENGINEERING↗
NASA NTRS1984

Far-infrared laser magnetic resonance of vibrationally excited CD2

The detection of 13 rotational transitions in the first excited bending state (010) of CD2 using the technique of far-infrared laser magnetic resonance spectroscopy is reported. Molecular parameters for this state are determined from these new data together with existing infrared observations of the v(2) band. Additional information on the ground vibrational state (000) is also provided by the observation of a new rotational transition, and this is combined with existing data to provide a refined set of molecular parameters for the CD2 ground state. One spectrum has been observed that is assigned as a rotational transition within the first excited symmetric stretching state (100) of CD2. These data will be of use in refining the structure and the potential function of the methylene radical.

Evenson, K. M.↗
DOE OSTI2020

Spectroscopic characterization of a new Re(i) tricarbonyl complex with a thiosemicarbazone derivative: towards sensing and electrocatalytic applications

This work describes the preparation of a new thiosemicarbazone derivative, (Z)- N -ethyl-2-(6-oxo-1,10-phenanthrolin-5(6 H )-ylidene)hydrazinecarbothioamide (phet) and its respective Re( I ) tricarbonyl chloro complex, fac -[ReCl(CO) 3 (phet)]. The spectroscopic, photophysical and electrochemical properties of the new complex were fully investigated through steady state and time-resolved techniques along with computational calculations. In fac -[ReCl(CO) 3 (phet)], the new ligand is coordinated to the metal center through the pyridyl rings of the phenanthroline moiety. The unbound electron pairs in the S atom of the bending thiosemicarbazone group induce new low energy lying electronic transitions. Consequently, enhanced visible light absorption up to 550 nm is observed in acetonitrile due to the overlap between MLCT Re→phet and IL phet(n→π*) transitions. The absorption bands and emission quantum yields of fac -[ReCl(CO) 3 (phet)] are sensitive to proton concentration due to an acid-basic equilibrium in the N atoms of the thiosemicarbazone. Proton dissociation constants of 10.0 ± 0.1 and 11.4 ± 0.2 were determined respectively for the ground and excited states of the new complex. Spectral changes could also be observed in the presence of Zn 2+ cations which can be further explored for sensing applications. The electrochemical behavior of the new complex was studied in detail, revealing up to four one electron reduction processes in the range from 0 to -2.4 V vs. Fc + /Fc. With support of DFT calculations, the first three processes are ascribed to the reduction of the coordinated phet ligand followed by the Re I/0 reduction and consequent Cl - release. Furthermore, the new complex was able to act as an electrocatalyst for CO 2 reduction into CO ( E onset = -1.92 V vs. Fc + /Fc), with a turnover frequency of 2.81 s -1 and turnover number of 24 ± 1 in anhydrous acetonitrile, being the first Re( I ) tricarbonyl complex with a thiosemicarbazone derivative described for this goal. The detailed characterization carried out here can drive the development of new Re( I )-thiosemicarbazone derivatives for different applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1984

Absorption features in the 5-8 micron spectra of protostars

High signal-to-noise ratio spectra in the range of 5-8 microns of four sources embedded in molecular clouds are examined using low-temperature laboratory measurements of the 5-8-micron spectra of simple molecules and their mixtures. The absorption, apparent in all four sources, is characterized by highly distinct features ranging from two relatively narrow bands at 6.0 and 6.8 microns in W33A to a broad, shallow, and partially structured feature extending from 5.2 to 7.8 microns in Mon R2-IRS2, BN, and NGC2264. The first feature (W33A) is explained by the OH bending mode in H2O and the CH deformation modes in saturated hydrocarbons; while the second feature (Mon R2-IRS2-type) is explained by the presence of a mixture of saturated and unsaturated hydrocarbons possibly containing strongly electronegative groups.

Tielens, A. G. G. M.↗
NASA NTRS1981

Soft X-ray imaging with a normal incidence mirror

By sputtering, it is possible to make multilayered structures (layered synthetic microstructures or LSMs) with individual layers as thin as a fraction of a nanometer. These techniques have been used to make a multilayered interference mirror to reflect carbon K X rays (at a wavelength of 4.48 nm) at normal incidence. The structure consists of 76 layers of tungsten of thickness 0.765 nm with layers of carbon (thickness 1.510 nm) interspersed, deposited on a 111 line type silicon wafer substrate. This LSM was formed into a concave mirror of radius approximately 1.1 m by bending the substrate, and used in an optical set-up to form images of grids illuminated by an X-ray source. The mirror was found to have a resolution of 5 lines/mm and an efficiency, integrated over the CK band, of between 4 and 8%.

Underwood, J. H.↗
DOE OSTI2023

Kirigami Photopiezo Catalysts for Self-Sustainable Environment Remediation

Photo(electro)-piezo catalysis has emerged as one of the most effective strategies for sustainable environmental remediation. While various (nano)materials have been investigated for enhancing the intrinsic properties related to the interfacial band structure, increasing the efficiency by integration of materials with rational design for stress–strain applications has not yet been considered. Herein, we introduce kirigami strain engineering to photopiezo catalysts for enhancing efficiency by increasing the magnitude of applied strain and density of bends. Macroscale stretching motion is converted into localized bending by a pliable kirigami structure using similar or even lower input energy, which can be easily modulated by natural waves. The kirigami structure leads to a significant enhancement (~250%) in the degradation of dyes, and we discovered the significant contribution of the oxygen reduction pathway in the charge-transfer mechanism, which corresponds to the observed enhancement. In conclusion, the photopiezo catalytic effects of kirigami were further highlighted by the small water reservoir test, showing its feasibility in nature for self-sustainable environmental remediation that can be modulated using motions of winds, waves, and life vibrations.

14 SOLAR ENERGY↗
DOE OSTI2025

Libration of hydroxyl groups in layered aluminum (oxy)hydroxides and other material analogs: insights from inelastic neutron scattering and theory

We analyzed the hydroxyl librational signatures of five structurally related aluminum (oxy)hydroxides, using inelastic neutron scattering (INS) and plane-wave lattice dynamics simulations. A clear trend across these aluminum-containing phases illustrates the relationship between hydrogen bonding, local atomic structure, and the spectral location and profile of the librational bands. The INS spectra have been compared to previous optical spectroscopy and computational studies, highlighting the complementary nature of the INS technique. Taking into account other structurally or chemically related material analogs, we have identified a correlation between a blueshift (to higher energy) of the upper librational band edge and the geometry of the hydrogen bond interactions, mirroring (with opposite correlation) the well-known redshift in the intramolecular O–H stretching energy with increasing hydrogen bond strength. For hydroxyl groups that do not participate in hydrogen bonding effectively, the bending librations occur at lower energies and hybridize with metal–oxygen lattice modes. Standard density functional theory approximations, including dispersion corrections, struggle to correctly predict vibrational frequencies of motions dominated by H but perform well for metal–oxygen modes, allowing us to make detailed mode assignments in several cases, including a demonstration of how layer-to-layer disorder in boehmite hydrogen bond orientations is reflected in the sharp but minor low energy peaks (at ∼70–80 meV) of the INS spectrum.

Wang, Hsiu-Wen [Oak Ridge National Laboratory (ORN↗
DOE OSTI2020

High-resolution infrared spectroscopy of jet cooled CH 2 Br radicals: The symmetric CH stretch manifold and absence of nuclear spin cooling

Direct laser absorption of a slit supersonic discharge expansion provides the first high-resolution spectroscopic results on the symmetric CH stretch excitation (ν 1 ) of the bromomethyl (CH 2 Br) radical in the ground electronic state. Narrowband (<1 MHz) mid-infrared radiation is produced by difference-frequency generation of two visible laser beams, with the open shell halohydrocarbon radical generated by electron dissociative attachment of CH 2 Br 2 in a discharge and rapidly cooled to T rot = 18 ± 1 K in the subsequent slit-jet supersonic expansion. A rovibrational structure in the radical spectrum is fully resolved, as well as additional splittings due to spin-rotation effects and 79 Br/ 81 Br isotopologues in natural abundance. Spectroscopic constants and band origins are determined by fitting the transition frequencies to a non-rigid Watson Hamiltonian, yielding results consistent with a vibrationally averaged planar radical and an unpaired electron in the out-of-plane p π orbital. Additionally, extensive satellite band structure from a vibrational hot band is observed and analyzed. The hot band data is compared to CFOUR/VPT2 (CCSD(T)cc-pVQZ) ab initio anharmonic predictions of the vibration rotation alpha matrix, which permits unambiguous assignment to CH 2 symmetric-stretch excitation built on the singly excited CH 2 out-of-plane bending mode (ν 1 + ν 4 ← ν 4 ). Longitudinal cooling of the Doppler width in the slit-jet expansion geometry also reveals partially resolved hyperfine structure on transitions out of the lowest angular momentum states in excellent agreement with predictions based on microwave studies. High level ab initio MOLPRO calculations [CCSD(T)-f12b/VnZ-f12 (n = 3, 4, CBS)] are also performed with explicitly correlated f12 electron methods for the out-of-plane CH 2 bending mode over the halogen series CH 2 X (X = F, Cl, Br, I), which clearly reveals a non-planar geometry for X = F (with a ΔE ≈ 0.3 kcal/mol barrier) and yet planar equilibrium geometries for X = Cl, Br, and I. Finally, a detailed Boltzmann analysis of the transition intensities provides support for negligible collisional equilibration of the entangled H atom nuclear spin states on the few hundred microsecond time scale and high collision densities of a slit supersonic expansion.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1992

The modeling of piezoceramic patch interactions with shells, plates and beams

General models describing the interactions between a pair of piezoceramic patches and elastic substructures consisting of a cylindrical shell, plate and beam are presented. In each case, the manner in which the patch loads enter both the strong and weak forms of the time-dependent structural equations of motion is described. Through force and moment balancing, these loads are then determined in terms of material properties of the patch and substructure (thickness, elastic properties, Poisson ratios), the geometry of the patch placement, and the voltages into the patches. In the case of the shell, the coupling between banding and inplane deformations, which is due to the curvature, is retained. These models are sufficiently general to allow for potentially different patch voltages which implies that they can be suitably employed when using piezoceramic patches for controlling system dynamics when both extensional and bending vibrations are present.

Banks, H. T.↗
NASA NTRS2008

Constraints on the Emission and Viewing Geometry of the Transient Anomalous X-ray Pulsar XTE J1810-197

The temporal decay of the flux components of the transient anomalous X-ray pulsar XTE J1 810-197 following its 2002 outburst presents a unique opportunity to probe the emission geometry of a magnetar. Toward this goal, we model the magnitude of the pulsar's modulation in narrow spectral bands over time. Following previous work, we assume that the postoutburst flux is produced in two distinct thermal components arising from a hot spot and a warm concentric ring. We include general relativistic effects on the blackbody spectra due to gravitational redshift and light bending near the stellar surface, which strongly depend on radius. This affects the model fits for the temperature and size of the emission regions. For the hot spot, the observed temporal and energy-dependent pulse modulation is found to require an anisotropic, pencil-beamed radiation pattern. We are able to constrain an allowed range for the angles that the line of sight (psi) and the hot spot pole (xi) make with respect to the spin axis. Within errors, this is defined by the locus of points in the xi-psi plane that lie along the line [xi + beta(R)] [psi + [beta(R)] = const, where beta(R) is a function of the radius R of the star. For a canonical value of R = 12 km, the viewing parameters range from psi = xi = 37deg to (psi, xi) = (85deg, 15deg). We discuss our results in the context of magnetar emission models.

Perna, Rosalba↗
DOE OSTI2022

Coherent wiggler radiation impedance at the storage ring cooler for the EIC project

The Electron Ion Collider project is presently under design at Brookhaven National Laboratory. One of the options how to achieve an electron-proton high-luminosity of 10 34 cm –2 s –1 range, is the storage ring cooler concept, which is based on employing a significant amount of the damping wigglers. One of the main concerns, in achieving the required beam parameters, is the collective effects, especially the coherent synchrotron radiation impedance produced by the damping wigglers and its effect on the longitudinal beam dynamics. Low energy of the electrons, E o =149.6 MeV, small vacuum chamber aperture, b=15 mm, small bending radius and a big number of poles make the coherent synchrotron radiation simulations for the damping wiggler with D. Zhou’s CSRZ code, pretty challenging. The obtained numerical results have been compare with a theoretical approach of Stupakov and Zhou. The strong narrow-band impedance, due to a presence of the periodic poles and the vacuum chamber, have been identified and classified. To suppress or detune the high-Q resonance peaks, a design of the damping wiggler with a varied period of length is presented and discussed.

43 PARTICLE ACCELERATORS↗