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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 559 records · Page 31
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Electron donation of non-oxide supports boosts O 2 activation on nano-platinum catalysts

Activation of O 2 is a critical step in heterogeneous catalytic oxidation. Here, the concept of increased electron donors induced by nitrogen vacancy is adopted to propose an efficient strategy to develop highly active and stable catalysts for molecular O 2 activation. Carbon nitride with nitrogen vacancies is prepared to serve as a support as well as electron sink to construct a synergistic catalyst with Pt nanoparticles. Extensive characterizations combined with the first-principles calculations reveal that nitrogen vacancies with excess electrons could effectively stabilize metallic Pt nanoparticles by strong p-d coupling. The Pt atoms and the dangling carbon atoms surround the vacancy can synergistically donate electrons to the antibonding orbital of the adsorbed O 2 . This synergistic catalyst shows great enhancement of catalytic performance and durability in toluene oxidation. The introduction of electron-rich non-oxide substrate is an innovative strategy to develop active Pt-based oxidation catalysts, which could be conceivably extended to a variety of metal-based catalysts for catalytic oxidation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Using convolutional neural networks to accelerate three-dimensional coherent synchrotron radiation computations

Calculating the effects of coherent synchrotron radiation (CSR) is one of the most computationally expensive tasks in accelerator physics. Here, we use convolutional neural networks (CNNs), along with a latent conditional diffusion (LCD) model, trained on physics-based simulations to speed up calculations. Specifically, we produce the 3D CSR wakefields generated by electron bunches in circular orbit in the steady-state condition. Two datasets are used for training and testing the models: wakefields generated by three-dimensional Gaussian electron distributions and wakefields from a sum of up to 25 three-dimensional Gaussian distributions. The CNNs are able to accurately produce the 3D wakefields ∼250–1000 times faster than the numerical calculations, while the LCD achieves a gain of a factor of ∼34. We also test the extrapolation and out-of-distribution generalization ability of the models. They generalize well on distributions with larger spreads than what they were trained on but struggle with smaller spreads.

43 PARTICLE ACCELERATORS↗
NASA NTRS1980

Theoretical treatment of the spin-orbit coupling in the rare gas oxides NeO, ArO, KrO, and XeO

Off-diagonal spin-orbit matrix elements are calculated as a function of internuclear distance for the rare gas oxides NeO, ArO, KrO, and XeO using the full microscopic spin-orbit Hamiltonian, including all one- and two-electron integrals, and POL-CI wave functions comparable to those of Dunning and Hay (1977). A good agreement was found when comparing these results in detail with the calculations of Cohen, Wadt and Hay (1979) that utilize an effective one-electron one-center spin-orbit operator. For the rare gas oxide molecules, it is suggested that the numerical results are a more sensitive test of the wave functions (particularly to the extent of charge transfer) than the exact evaluation of all terms in the full spin-orbit operator.

Langhoff, S. R.↗
NASA NTRS1983

Plasma diagnostics package assessment of the STS-3 orbiter environment and systems for science

Primary objectives of the Plasma Diagnostics Package (PDP) on STS-3 as part of the OSS-1 'Pathfinder' payload were to measure aspects of the Orbiter's induced environment and to utilize Orbiter crew and subsystems in the conduct of scientific investigations. Instrumentation temperatures were found to be within predicted limits, payload bay pressure varied from ambient up to 0.001 torr with thruster firings, EMI levels were found to be below worst case estimates, and V x B motional potentials were observed to vary + or - 5 V with respect to Orbiter ground. These parameters exhibited orbit-period modulation. Payload bay plasma varied in density and composition from ambient to a rarefied mixture with Orbiter-produced H2O(+). Energetic electrons and ions with energies up to 10's of eV were observed occasionally. Primary and vernier thrusters induce a momentary perturbation to the electron density, to the pressure and to the electric field with low energy ions and electrons occasionally produced. With the PDP on the RMS, both automode and manual modes were used to seek sources of EMI, to characterize the Orbiter's plasma wake and to measure beam-plasma phenomena.

Shawhan, S. D.↗
NASA NTRS2011

On-Line Tool for the Assessment of Radiation in Space - Deep Space Mission Enhancements

The On-Line Tool for the Assessment of Radiation in Space (OLTARIS, https://oltaris.nasa.gov) is a web-based set of tools and models that allows engineers and scientists to assess the effects of space radiation on spacecraft, habitats, rovers, and spacesuits. The site is intended to be a design tool for those studying the effects of space radiation for current and future missions as well as a research tool for those developing advanced material and shielding concepts. The tools and models are built around the HZETRN radiation transport code and are primarily focused on human- and electronic-related responses. The focus of this paper is to highlight new capabilities that have been added to support deep space (outside Low Earth Orbit) missions. Specifically, the electron, proton, and heavy ion design environments for the Europa mission have been incorporated along with an efficient coupled electron-photon transport capability to enable the analysis of complicated geometries and slabs exposed to these environments. In addition, a neutron albedo lunar surface environment was also added, that will be of value for the analysis of surface habitats. These updates will be discussed in terms of their implementation and on how OLTARIS can be used by instrument vendors, mission designers, and researchers to analyze their specific requirements.12

Sandridge, Chris a.↗
DOE OSTI2025

Altermagnetic behavior in OsO2: Parallels with RuO2

This dataset contains input and output files from DFT simulations used to reproduce the electronic and phonon band structures of bulk OsO₂ and RuO₂. The files include data from initial electronic structure and phonon calculations performed with Hubbard-U correction (i.e., Antiferromagnetic, AFM) and without Hubbard-U correction (i.e., Non-magnetic, NM). The electronic structure calculations are provided both with and without spin-orbit coupling (SOC). The computed electronic properties are compared with existing literature, while the calculated phonon density of states (PhDOS) is compared with experimental PhDOS.

36 MATERIALS SCIENCE↗
NASA NTRS1975

Observations in interplanetary space of relativistic electrons from Jupiter

Evidence for the presence of Jovian electrons in interplanetary space as much as 1 AU inside the orbit of Jupiter is summarized. Electron flux patterns at Pioneer 10 can only rarely be correlated with solar activity. Clear variations in intensity and spectrum with a period of 10 hrs are seen at varying distances from Jupiter, consistent with similar observations inside the magnetosphere. Extrapolated electron flux maxima and minima are in good agreement with the observed phase at distances as large as 80 million km from Jupiter, indicating rapid propagation of electrons from the planet. Anisotropy is greatest during the rising phase of the 10 hr variations and in a direction consistent with the interpretation of electrons traveling toward the sun along interplanetary spiral field lines. The propagation time calculated by Chenette's derivation is much larger than that implied by the data.

Chenette, D. L.↗
NASA NTRS1993

Open-shell coupled-cluster theory

An efficient formulation of a recently proposed open-shell singles and doubles coupled-cluster (OCCSD) method is presented. This formulation is in terms of spatial orbital one- and two-electron integrals. Our new OCCSD method is based on 'symmetric spin orbitals' and is thus symmetric (or antisymmetric) in the spin indices. It therefore contains about half the number of independent parameters in the coupled-cluster wave function compared to other open-shell CCSD methods. It is shown that the formulation presented here contains less than half the number of n exp 6 steps (where n is the number of molecular orbitals) of other recently proposed open-shell CCSD methods. A new approach by which amplitudes in our method may be compared with amplitudes in a previous OCCSD method is examined.

Jayatilaka, Dylan↗
NASA NTRS1994

Electron acceleration at nearly perpendicular collisionless shocks. 3: Downstream distributions

Spacecraft observations at the Earth's bow shock and at interplanetary shocks have established that the largest fluxes of accelerated suprathermal electrons occur in so-called shock spike events immediately downstream of the shock ramp. Previous theoretical efforts have mainly focused on explaining upstream energetic electron beams. Here we investigate the general motion and acceleration of energetic electrons in a curved, nearly perpendicular shock by numerically integrating the orbits of solar wind halo electrons in shock fields generated by a hybrid simulation (core electron fluid and kinetic ions). Close to the angle Theta(sub Bn) = 90 degs between the upstream magnetic field and shock normal, the calculations result in a (perpendicular) temperature increase proportional to the magnetic field ratio and give the highest phase space densities in the overshoot. For a steep distribution, the temperature change can correspond to an enhancement of the distribution by several orders of magnitude. These results are in agreement with predictions from adiabatic mapping. With smaller angles Theta(sub Bn), the overshoot and downstream densities fall off quickly, because the adiabatic energy gain is less and fewer electrons transmit. The shock curvature also leads to an accumulation of electrons close to 90 degs. Without pitch angle scattering, energization is only significant within a few (approximately 5 to 10 degs) degrees of the point of tangency. However, shock spike events appear to be observed more easily and farther away from 90 degs. Given that over a region of several degrees around 90 degs the theory gives enhancements of up to approximately 4 orders of magnitude, such electrons could in principle account for the typically observed enhancements of 1 to 2 orders of magnitude, if they were distributed over Theta(sub Bn). To test the idea that scattering could efficiently redistribute the energetic electrons, we have conducted test particle simulations in which artificial pitch angle scattering is included. We find that such a process can indeed be very efficient and can explain observations of shock spike events far away from Theta(sub Bn) is approximately 90 degs. The scattering naturally leads to much higher phase space densities at smaller Theta(sub Bn) than what a local one-dimensional mapping would predict and thus can account for an observed discrepancy with adiabatic theory stated in the literature.

Krauss-Varban, D.↗
DOE OSTI2025

Analysis methodology of coherent oscillations in time- and angle-resolved photoemission spectroscopy

Oscillatory signals from coherently excited phonons are regularly observed in ultrafast pump–probe experiments on condensed matter samples. Electron–phonon coupling implies that coherent phonons also modulate the electronic band structure. These oscillations can be probed with energy and momentum resolution using time- and angle-resolved photoemission spectroscopy (trARPES), which reveals the orbital dependence of the electron–phonon coupling for a specific phonon mode. However, a comprehensive analysis remains challenging when multiple coherent phonon modes couple to multiple electronic bands. Complex spectral line shapes due to strong correlations in quantum materials add to this challenge. In this work, we examine how the frequency domain representation of trARPES data facilitates a quantitative analysis of coherent oscillations of the electronic bands. Here, we investigate the frequency domain representation of the photoemission intensity and the first moment of the energy distribution curves. Both quantities provide complementary information and are able to distinguish oscillations of binding energy, linewidth, and intensity. We analyze a representative trARPES dataset of the transition metal dichalcogenide WTe 2 and construct composite spectra, which intuitively illustrate how much each electronic band is affected by a specific phonon mode. We also show how a linearly chirped probe pulse can generate extrinsic artifacts that are distinct from the intrinsic coherent phonon signal.

47 OTHER INSTRUMENTATION↗
NASA NTRS1982

Theoretical studies of the electronic structure of small metal clusters

Theoretical studies of the electronic structure of metal clusters, in particular clusters of Group IIA and IIB atoms were conducted. Early in the project it became clear that electron correlation involving d orbitals plays a more important role in the binding of these clusters than had been previously anticipated. This necessitated that computer codes for calculating two electron integrals and for constructing the resulting CI Hamiltonions be replaced with newer, more efficient procedures. Program modification, interfacing and testing were performed. Results of both plans are reported.

Jordan, K. D.↗
DOE OSTI2026

Chiral spin liquid and quantum phase transition in the triangular-lattice Hofstadter-Hubbard model

Recent advances in moiré engineering motivate the study of lattice models of strongly correlated electrons subjected to substantial orbital magnetic flux. We analyze the triangular-lattice Hofstadter-Hubbard model at one-quarter flux quantum per plaquette and a density of one electron per site, where a chiral spin liquid phase may exist between weak-coupling integer quantum Hall and strong-coupling 120° antiferromagnetic phases. Here, we use matrix product state methods and analytical arguments to investigate this model compactified to cylinders of finite circumference. We uncover a glide particle-hole symmetry operation which, we argue, is spontaneously broken at the quantum Hall to spin liquid transition on odd-circumference cylinders. We numerically verify the spontaneous symmetry breaking and further demonstrate that this transition is associated with algebraic long-range correlations of various spin-singlet, charge-neutral operators. For even-circumference cylinders, the transition becomes a crossover associated with a large correlation length that grows substantially with circumference. Our findings suggest that in the two-dimensional limit, the transition to a chiral spin liquid phase is continuous and features critical fluctuations of the current.

Divic, Stefan [University of Pennsylvania, Philade↗
DOE OSTI2020

Observation of High-Energy Electrons Precipitated by NWC Transmitter From PROBA-V Low-Earth Orbit Satellite

The very low-frequency transmitter in the Northwest Cape of Australia (NWC) has previously been observed to pitch-angle scatter electrons with energies from 30–400 keV, creating enhanced fluxes measured by low-Earth orbiting (LEO) satellites. Here we use observations from the Energetic Particle Telescope on PROBA-V. We compare the measured flux, as a function of local magnetic field strength, when the NWC transmitter is “on” versus “off,” and find enhanced fluxes only when NWC is “on” and located on the nightside. The enhanced fluxes occur in the population gradually transitioning from “permanently trapped” to “quasi-trapped.” We show that electrons up to 800 keV, substantially higher energy than previously studied, are scattered by resonant interactions with NWC to produce enhanced fluxes. The enhanced fluxes appear at multiple L-shells for each energy channel, consistent with resonance conditions at distinct wave normal angles, that indicate ducted interactions at L < 1.55 and unducted interactions at L > 1.65.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Ab initio description of bcc iron with correlation matrix renormalization theory

We applied the ab initio spin-polarized correlation matrix renormalization theory to the ferromagnetic state of the bulk bcc iron. We showed that it was capable of reproducing the equilibrium physical properties and the pressure-volume curve in good comparison with experiments. We then focused on the analysis of its local electronic correlations. By exploiting different local fluctuation-related physical quantities as measures of electronic correlation within target orbits, we elucidated the different roles of t 2g and e g states in both spin channels and presented compelling evidence to showcase this distinction in their electronic correlation.

3-dimensional systems↗
NASA NTRS1972

Solar-wind and interplanetary electron measurements on the Apollo 15 subsatellite.

Measurements of high-energy solar-wind electrons have been made from a low orbit around the moon. Solar-wind electrons can be identified up to energies of about 3000 eV, at which an electron population of entirely different characteristics becomes dominant. The solar-wind cavity on the moon's antisolar side shows evidence of being filled by plasma coming from the downstream direction. When the direction of the interplanetary field corresponds to solar ecliptic azimuth angles of about 90 deg, a partial solar-wind cavity extends across most of the eastern sunlit side of the moon within 20 deg of the moon meridian. There are localized increases in the 500-eV electron flux over much of the sunlit hemisphere. These increases are interpreted to be the result of an interaction between the solar wind and the moon that deflects some of the solar-wind flow and results in limb shocks.

Anderson, K. A.↗
NASA NTRS1989

The plasma wake of the Shuttle Orbiter

One of the objectives of the Plasma Diagnostics Package (PDP) instrumentation on Spacelab 2 was to obtain information about the plasma wake of the Shuttle Orbiter. Plasma density and electron temperature data are presented, which were obtained while the PDP was attached to the Shuttle remote manipulator system, and while the PDP was a free-flying satellite. Wake crossings by the PDP from about 40 m to about 240 m behind the Orbiter provide information about the structure of the mid and far wake of the Orbiter. As expected, the wake is characterized by density depressions, relative to the ambient ionospheric plasma, and by enhancements of the electron temperature, particularly in the near and mid wake. The observed electron temperature enhancements appear to be in line with previous spacecraft observations.

Murphy, G. B.↗
DOE OSTI2024

Runtime performance of a GAMESS quantum chemistry application offloaded to GPUs

Summary Computational chemistry is at the forefront of solving urgent societal problems, such as polymer upcycling and carbon capture. The complexity of modeling these processes at appropriate length and time scales is mainly manifested in the number and types of chemical species involved in the reactions and may require models of several thousand atoms and large basis sets to accurately capture the chemical complexity and heterogeneity in the physical and chemical processes. The quantum chemistry package General Atomic and Molecular Electronic Structure System (GAMESS) has a wide array of methods that can efficiently and accurately treat complex chemical systems. In this work, we have used the GAMESS Effective Fragment Molecule Orbital (EFMO) method for electronic structure calculation of a challenging mesoporous silica nanoparticle (MSN) model surrounded by about 4700 water molecules to investigate the strong scaling and GPU offloading on hybrid CPU‐GPU nodes. Experiments were performed on the Perlmutter platform at the National Energy Research Scientific Computing Center. Good strong scaling and load balancing have been observed on up to 88 hybrid nodes for different settings of the execution parameters for the calculation considered here. When GPUs are oversubscribed by offloading work from multiple CPU processes, using the NVIDIA multi‐process service (MPS) has consistently reduced time to solution and energy consumed. Additionally, for some configuration parameter settings, oversubscription with MPS improved performance by up to 5.8% over the case without oversubscription.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗