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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 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
NASA NTRS1991

Early results from the Cosmic Background Explorer (COBE)

Data obtained with the FIR Absolute Spectrophotometer, Differential Microwave Radiometers, and Diffuse IR Background Experiment (DIRBE) on the COBE satellite since its launch in November 1989 are briefly characterized. The COBE spacecraft and its 900-km 99-deg orbit are described; the scientific goals and capabilities of the instruments are reviewed; and sample DIRBE data are presented in a map and graph. Upper limits on the Comptonization parameter (y less than 0.001) and the chemical potential (mu less than 0.01 at the 3sigma level) are determined, and the spectrum of the dipole anisotropy is shown to be that of a Doppler-shifted blackbody. The DIRBE 100-micron sky brightness values at the ecliptic poles are found to be significantly lower than those measured by IRAS.

Mather, J. C.↗
NASA NTRS1972

The light-ion trough, the main trough, and the plasmapause.

Although the plasmapause has been detected as a global phenomenon by both VLF and ion composition measurements, the electron and ion density troughs have been identified primarily as nightside features. This problem, as well as the difficulty in explaining various inconsistencies in relating the position of the plasmapause and the ionization trough, is explained by a close examination of the ion composition, generally unavailable in previous trough studies. In particular, ion composition results from the polar-orbiting Ogo satellites identify the persistence of a pronounced light-ion trough (LIT) in H(+) and He(+), often identified by order-of-magnitude decreases in the light-ion concentrations, that occurs within a few degrees of latitude and reaches residual concentration levels of 100 to 1000 ions/cu cm near 60 deg dipole latitude. The LIT, observed both within the thermosphere and at high latitudes in the magnetosphere, has been correlated directly with the VLF whistler identification of the plasmapause.

Taylor, H. A., Jr.↗
DOE OSTI2022

Atomic Scale Crystal Field Mapping of Polar Vortices in Oxide Superlattices

Polar vortices in oxide superlattices can be utilized as potential candidates for data storage applications due to their unique polarization topologies. The structure and dipole arrangement in polar vortices has been studied via X-ray scattering techniques, (scanning) transmission electron microscopy ((S)/TEM) and computational calculations. However, the fundamental correlation between the atomic structure and the electronic structure (which is manifested in the chemical bonding) has heretofore not been explored. Further, The hybridization between nominally empty $\textit{d}$ orbitals on the B-site with the occupied O 2$\textit{p}$ orbitals favors the condensation of a polar (ferroelectric) state in $\textit{AB}$O 3 perovskite oxides. The complex, continuously rotating local polarization texture of the vortices, in turn, can result in especially intricate $\textit{d}$- orbital interactions. Soft X-ray spectroscopy can probe these interactions at the transition metal $\textit{L}$-edge, but these techniques do not have the spatial resolution to resolve variations within one vortex (~5 nm region). Electron energy loss spectroscopy (EELS) in the STEM mode uses inelastically scattered electrons to probe the core-shell excitations (empty density of states) of transition metals at atomic resolution.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

Long-Range Charge Transport Facilitated by Electron Delocalization in MoS 2 and Carbon Nanotube Heterostructures

Controlling charge transport at the interfaces of nanostructures is crucial for their successful use in optoelectronic and solar energy applications. Mixed-dimensional heterostructures based on single-walled carbon nanotubes (SWCNTs) and transition metal dichalcogenides (TMDCs) have demonstrated exceptionally long-lived charge-separated states. However, the factors that control the charge transport at these interfaces remain unclear. In this study, we directly image charge transport at the interfaces of single- and multilayered MoS 2 and (6,5) SWCNT heterostructures using transient absorption microscopy. We find that charge recombination becomes slower as the layer thickness of MoS 2 increases. This behavior can be explained by electron delocalization in multilayers and reduced orbital overlap with the SWCNTs, as suggested by nonadiabatic (NA) molecular dynamics (MD) simulations. Dipolar repulsion of interfacial excitons results in rapid density-dependent transport within the first 100 ps. Stronger repulsion and longer-range charge transport are observed in heterostructures with thicker MoS 2 layers, driven by electron delocalization and larger interfacial dipole moments. These findings are consistent with the results from NAMD simulations. Our results suggest that heterostructures with multilayer MoS 2 can facilitate long-lived charge separation and transport, which is promising for applications in photovoltaics and photocatalysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Predicted third-order sweet spots for phi-junction Josephson parametric amplifiers

Hybrid superconductor-semiconductor nanowire Josephson junctions exhibit skewed and phi-shifted current phase relations when an in-plane magnetic field is applied along the weak link's spin-orbit effective field direction. These junctions can have an asymmetric Josephson potential with odd-order nonlinearities. A dominant third-order nonlinearity can be achieved by tuning the magnetic field to a sweet spot. Sweet spots persist when higher order Josephson harmonics are included. This makes it possible to have a single Josephson junction dipole element with three-wave mixing capability, which is favorable for pump-efficient amplification. Electrostatic gate tunability of the semiconductor weak link can make it operable within an extended range of working frequencies, and the inclusion of micromagnets can facilitate near-zero magnetic field operation.

Reza, Tasnum [Univ. of Pittsburgh, PA (United Stat↗
DOE OSTI2021

Photodetachment spectroscopy and resonant photoelectron imaging of cryogenically cooled 1-pyrenolate

We report an investigation of the 1-pyrenolate anion (PyO - ) and the 1-pyrenoxy radical (PyO) using photodetachment spectroscopy and resonant photoelectron imaging of cryogenically-cooled anions. The electron affinity of PyO is measured to be 2.4772(4) eV (19,980 ± 3 cm -1 ) from high-resolution photoelectron spectroscopy. Photodetachment spectroscopy reveals a dipole-bound state (DBS) for PyO - 280 cm-1 below the detachment threshold, as well as a broad and intense valence excited state (shape resonance) 1,077 cm-1 above the detachment threshold. The shape resonance with an excitation energy of 21,055 cm -1 is due to excitation of an electron from the highest occupied molecular orbital of PyO - to its lowest unoccupied molecular orbital in the continuum. Twenty-nine vibrational levels of the DBS are observed, including twenty-seven above-threshold vibrational levels (vibrational Feshbach resonances). Twenty-seven resonant photoelectron spectra are obtained by tuning the detachment laser to the vibrational Feshbach resonances, resulting in highly non-Franck-Condon photoelectron spectra and rich vibrational information. In total, the frequencies of twenty-one vibrational modes are obtained for the PyO radical by the combination of the photodetachment and resonant photoelectron spectroscopy, including thirteen out-of-plane bending modes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2011

A Laboratory and Theoretical Study of Silicon Hydroxide SiOH

The rotational spectrum of the triatomic free radical SiOH in its X 2A' ground electronic state has been observed in a supersonic molecular beam by Fourier transform microwave spectroscopy. The fundamental (10,1 yields 00,0) transition has been detected for normal SiOH and for three rare isotopic species: (30)SiOH, Si(18)OH, and SiOD. The same transition has also been observed in two of three excited vibrational states, v2 and v3, for the most abundant species. Precise spectroscopic constants, including those that describe the effective spin doubling and hydrogen hyperfine structure, have been derived for each isotopic species or vibrational state. To complement the laboratory work, theoretical calculations of the structure, dipole moment, and energies of the X 2A' and low-lying 1 2A'' states have also been undertaken at the coupled cluster level of theory. In agreement with theoretical predictions, we conclude from the hyperfine constants that SiOH is a best described as a pi-type radical, with the unpaired electron localized on a p orbital on the silicon atom. Assuming a bond angle of 118.5 deg, the Si-O bond length is 1.647(2) Angstroms and the O-H bond length is 0.969(4) Angstrom.

McCarthy, M. C.↗
DOE OSTI2025

The approximate second order coupled-cluster method based on a size-consistent Brillouin–Wigner partitioning

We present a variant of the approximate second order coupled-cluster method (CC2) with a two-parameter size-consistent Brillouin–Wigner (BW-s) partitioning instead of a Møller–Plesset (MP) partitioning for the unperturbed Hamiltonian, which we refer to as BWs-CC2. The computational complexity of this model scales identically to CC2 with molecular size. Conventional CC2 and its regularized BWs-CC2 variants, as well as conventional MP2 and two of its regularized BW-s2 variants, were assessed on a 535 element database spanning thermochemistry, non-covalent interactions, barrier heights, and isomerization energies. To ensure a well-defined model chemistry, the assessment was performed using internally stable spin-polarized Hartree–Fock (HF) orbitals in the finite aug-cc-pVQZ basis without counterpoise corrections. As a result of using stable orbitals, contrary to conventional wisdom, we find that CC2 substantially outperforms MP2 on molecules with significantly spin contaminated reference orbitals without a significant increase in error on systems with a spin-pure reference, showing the value of its single substitutions. While no single choice of regularization parameters can be optimal for all datasets, we find that BWs-CC2 generally outperforms both CC2 and BW-s2 with a single judicious parameter choice. Additional tests on dipole moments and bond lengths of diatomics provide further support for the utility of this choice. Furthermore, the main outliers and poorest performing cases are associated with large amounts of spin-contamination in the HF reference, which is indicative of systems with either strong correlation or extensive artificial symmetry breaking. Overall, these findings argue that the perception of the quality of the CC2 ground state should be reevaluated and that it can be further improved upon by the soundly based BWs-CC2 variant with the recommended parameter choice.

Correlation energy↗
NASA NTRS1983

The Geopotential Research Mission - Mapping the near earth gravity and magnetic fields

The Geopotential Research Mission (GRM), NASA's low-level satellite system designed to measure the gravity and magnetic fields of the earth, and its objectives are described. The GRM will consist of two, Shuttle launched, satellite systems (300 km apart) that will operate simultaneously at a 160 km circular-polar orbit for six months. Current mission goals include mapping the global geoid to 10 cm, measuring gravity-field anomalies to 2 mgal with a spatial resolution of 100 km, detecting crustal magnetic anomalies of 100 km wavelength with 1 nT accuracy, measuring the vectors components to + or - 5 arc sec and 5 nT, and computing the main dipole or core field to 5 nT with a 2 nT/year secular variation detection. Resource analysis and exploration geology are additional applications considered.

Taylor, P. T.↗
NASA NTRS1989

VLF space transmitter

A practical operational system for communicating with submarines located at high latitudes, particularly those under the ice cap, is described. A 10-20-km dipole is deployed which utilized tether technology and which operated at 1-3 kHz. A pair of hollow-cathode-based plasma sources, establishing contact between the ends of the tether system and the ambient plasma, allows utilization of the natural dynamo effect of the tether. It is suggested that a 12-satellite constellation in quasi-polar orbit at 500-1000 km altitude could provide coverage for a 4 million sq km area at 75 percent duty cycle.

Olsen, R. C.↗
DOE OSTI2024

ELECTRONIC STRUCTURE METHODS AND PROTOCOLS WITH APPLICATION TO DYNAMICS, KINETICS AND THERMOCHEMISTRY

Hydrocarbon combustion involves the reaction dynamics of a tremendous number of species beginning with many-component fuel mixtures and proceeding via a complex system of intermediates to form primary and secondary products. Combustion conditions corresponding to new advanced engines and/or alternative fuels rely increasingly on autoignition and low-temperature-combustion chemistry. In these regimes various transient radical species such as HO2, ROO·, ·QOOH, HCO, NO2, HOCO, and Criegee intermediates play important roles in determining the detailed as well as more general dynamics. A clear understanding and accurate representation of these processes is needed for effective modeling. Given the difficulties associated with making reliable experimental measurements of these systems, computation can play an important role in developing these energy technologies. Accurate calculations have their own challenges since even within the simplest dynamical approximations such as transition state theory, the rates depend exponentially on critical barrier heights and these may be sensitive to the level of quantum chemistry. Moreover, it is well-known that in many cases it is necessary to go beyond statistical theories and consider the dynamics. Quantum tunneling, resonances, radiative transitions, and non-adiabatic effects governed by spin-orbit or derivative coupling can be determining factors in those dynamics. Building upon progress made during a period of prior support through the DOE Early Career Program, this project combines developments in the areas of potential energy surface (PES) fitting and multistate multireference quantum chemistry to allow spectroscopically and dynamically/kinetically accurate investigations of key molecular systems (such as those mentioned above), many of which are radicals with strong multireference character and have the possibility of multiple electronic states contributing to the observed dynamics. An ongoing area of investigation is to develop general strategies for robustly convergent electronic structure theory for global multichannel reactive surfaces including diabatization of energy and other relevant surfaces such as dipole transition. Combining advances in ab initio methods with automated interpolative PES fitting allows the construction of high-quality PESs (incorporating thousands of high-level data) to be done rapidly through parallel processing on high-performance computing (HPC) clusters. In addition, new methods and approaches to electronic structure theory will be developed and tested through applications. This project will explore limitations in traditional multireference calculations (e.g., MRCI) such as those imposed by internal contraction, lack of high-order correlation treatment and poor scaling. Methods such as DMRG-based extended active-space CASSCF and various Quantum Monte Carlo (QMC) methods will be applied (including VMC/DMC and FCIQMC). Insight into the relative significance of different orbital spaces and the robustness of application of these approaches on leadership class computing architectures will be gained. Synergy with other components of this research program such as automated PES fitting and multireference quantum chemistry will be used to address challenges encountered by the standard approaches to computational thermochemistry (those being single-reference quantum chemistry and perturbative treatments of the anharmonic vibrational energy, which break down for some cases of electronic structure or floppy strongly coupled vibrational modes).

74 ATOMIC AND MOLECULAR PHYSICS↗
NASA NTRS1974

The motion of a proton in the equatorial magnetosphere

A proton of low energy moving in the equatorial plane of the earth will experience drift motions due to both the magnetic field (magnetic gradient drift only, if the field is assumed to be that of a dipole) and the electric field. The electric drift again separates into two parts - the drift due to the main electric field (or convection electric field) existing in the frame of the earth, and that due to the earth's rotation. One result indicated by this work is that at distances of 4 - 6 earth radii, a transition from trapped proton orbits to open trajectories leading to the tail occurs at about 10 kev, the precise value depending upon local time. Such a transition also seems to be indicated by particle observations using Explorer 45. The energy spectrum (at magnetically quiet times) of equatorial protons above this energy can be explained by charge exchange but increased flux observed below it seems to be related to the influx of particles on open orbits from the tail.

Stern, D. P.↗
NASA NTRS2012

Broadband Spectroscopy Using Two Suzaku Observations of the HMXB GX 301-2

We present the analysis of two Suzaku observations of GX 301-2 at two orbital phases after the periastron passage. Variations in the column density of the line-of-sight absorber are observed, consistent with accretion from a clumpy wind. In addition to a CRSF, multiple fluorescence emission lines were detected in both observations. The variations in the pulse profiles and the CRSF throughout the pulse phase have a signature of a magnetic dipole field. Using a simple dipole model we calculated the expected magnetic field values for different pulse phases and were able to extract a set of geometrical angles, loosely constraining the dipole geometry in the neutron star. From the variation of the CRSF width and energy, we found a geometrical solution for the dipole, making the inclination consistent with previously published values.

Suchy, Slawomir↗
DOE OSTI2026

Non-resonant Raman optical activity from phase-space electronic structure theory

In order to model experimental non-resonant Raman optical activity, chemists must compute a host of second-order response tensors (e.g., the electric-dipole–magnetic-dipole polarizability) and their nuclear derivatives along a set of vibrational modes. While these response functions are almost always computed within a Born–Oppenheimer (BO) framework, here we provide a natural interpretation of the electric-dipole–magnetic-dipole polarizability within phase space electronic structure theory, a beyond-BO model whereby the electronic structure depends on nuclear momentum (P) in addition to nuclear position (R). By coupling to nuclear momentum, phase space electronic structure theory is able to capture the asymmetric response of the electronic properties to an external field, in so far as for a vibrating (non-stationary) molecule, $\frac{∂μ}{∂B}$≠$\frac{∂m}{∂F}$, where μ and m are the electrical linear and magnetic dipoles, and F and B are electric and magnetic fields. As an example, for a prototypical methyloxirane molecule, we show that phase space electronic structure theory is able to deliver a reasonably good match with experimental results in a manner that is formally invariant to gauge origin G 0 —provided that one uses a complete basis or, alternatively, gauge invariant atomic orbitals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2000

Chandra X-Ray Observatory's Radiation Environment and the AP-8/AE-8 Model

The Chandra X-ray Observatory (CXO) was launched on July 23, 1999 and reached its final orbit on August 7, 1999. The CXO is in a highly elliptical orbit, approximately 140,000 km x 10,000 km, and has a period of roughly 63.5 hours (approx. 2.6 days). It transits the Earth's Van Allen belts once per orbit during which no science observations can be performed due to the high radiation environment. The Chandra X-ray Observatory Center (CXC) currently uses the National Space Science Data Center's "near Earth" AP-8/AE-8 radiation belt model to predict the start and end times of passage through the radiation belts. However, our scheduling software only uses a simple dipole model of the Earth's magnetic field. The resulting B, L magnet coordinates, do not always give sufficiently accurate predictions of the start and end times of transit of the Van Allen belts. We show this by comparing to the data from Chandra's on-board radiation monitor, the EPHIN (Electron, Proton, Helium Instrument particle detector) instrument. We present evidence that demonstrates this mis- of the radiation belts as well as data that also demonstrate the significant variability of one radiation belt transit to the next as experienced by the CXO. We present an explanation for why the dipole implementation of the AP-8/AE-8 gives inaccurate results. We are also investigating use of the Magnetospheric Specification and Forecast Model (MSM) - a model that also accounts for radiation belt variability and geometry.

Virani, S. N.↗
DOE OSTI2024

Probing the electronic properties of gap states near the surface of n -SrTiO 3-δ / i -Si (001) heterojunctions with high sensitivity

We have measured soft x-ray resonant photoemission for the n–SrTiO 3–δ /i–Si⁡(001) (δ=~0.0003) hybrid semiconductor heterojunction with the goal of probing occupied electronic states in the band gap near the surface. By utilizing both swept energy, angle-integrated and fixed-energy, and angle-resolved spectroscopies, we identify the atomic and orbital character of the in-gap state as well as the different electronic phases that contribute to it. Specifically, we isolate the state associated with trapped charge on the n–SrTiO 3–δ surface that causes surface depletion from the localized gap state resulting from electron correlation effects in the complex oxide. Using an x-ray energy close to select dipole allowed TiL 3 → 3⁢d x-ray absorption resonances results in a 40-fold increase in sensitivity. Furthermore, this feature makes photoemission possible when probing electrons from dopants at concentrations as low as a few hundredths of a percent.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Exact Maps to Second Order for Selected Elements in MAD-X Variables

This report presents calculations for exact maps to second order about an arbitrary orbit for certain elements: drifts, solenoids, and rotations about a transverse axis. These expressions were used in recent updates to MAD-X, and thus the phase space variables used are those of MAD-X. Formulas are given here for the final orbit and its first and second derivatives with respect to the incoming phase space coordinates for a drift, solenoid, and coordinate system rotations about transverse axes. I do not claim these results to be new: these expressions are well-known and are presented here only for reference. This document does not collect all maps that could be expressed exactly, in particular dipoles are omitted.

43 PARTICLE ACCELERATORS↗
NASA NTRS1987

Technology for satellite power conversion

Components were examined that will be needed for high frequency rectenna devices. The majority of the effort was spent on measuring the directivity and efficiency of the half-wave dipole antenna. It is felt that the antenna and diode should be roughly optimized before they are combined into a rectenna structure. An integrated low pass filter had to be added to the antenna structure in order to facilitate the field pattern measurements. A calculation was also made of the power density of the Earth's radiant energy as seen by satellites in Earth orbit. Finally, the feasibility of using a Metal-Oxide-Metal (MOM) diode for rectification of the received power was assessed.

Gouker, M. A.↗