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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 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Spectroscopic and theoretical studies of UN and UN +

The low-energy electronic states of UN and UN+ have been examined using high-level electronic structure calculations and two-color photoionization techniques. The experimental measurements provided an accurate ionization energy for UN (IE = 50 802 +/- 5 cm -1 ). Spectra for UN+ yielded ro-vibrational constants and established that the ground state has the electronic angular momentum projection omega = 4. Ab initio calculations were carried out using the spin-orbit state interacting approach with the complete active space second-order perturbation theory method. A series of correlation consistent basis sets were used in conjunction with small-core relativistic pseudopotentials on U to extrapolate to the complete basis set limits. The results for UN correctly obtained an omega = 3.5 ground state and demonstrated a high density of configurationally related excited states with closely similar ro-vibrational constants. Similar results were obtained for UN + , with reduced complexity owing to the smaller number of outer-shell electrons. The calculated IE for UN was in excellent agreement with the measured value. Improved values for the dissociation energies of UN and UN + , as well as their heats of formation, were obtained using the Feller-Peterson-Dixon composite thermochemistry method, including corrections up through coupled cluster singles, doubles, triples and quadruples. An analysis of the ab initio results from the perspective of the ligand field theory shows that the patterns of electronic states for both UN and UN + can be understood in terms of the underlying energy level structure of the atomic metal ion.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1991

Model of electron collecting plasma contactors

In laboratory experiments, plasma contactors are observed to collect ampere-level electron currents with low impedance. In order to extend the laboratory experience to the low-earth-orbit environment, a model of plasma contactors is being developed. Laboratory results are being used to support and validate the model development. The important physical processes observed in the laboratory are that the source plasma is separated from the background plasma by a double layer and that ionization of the expellant gas by the collected electrons creates the bulk of the ions that leave the source plasma. The model, which uses Poisson's equation with a physical charge density that includes the ion and electron components of both the source and the ambient plasmas, reproduces this phenomenon for typical experimental parameters. The calculations, in agreement with the laboratory results, show little convergence of the accelerated electrons. The angular momentum of the incoming electrons dramatically reduces the peak electron density. These electrons ionize enough gas to generate the source plasma. Calculations show that the increase in ionization rate with potential produces a steep rise in collected current with increasing potential as seen in the laboratory.

Davis, V. A.↗
DOE OSTI2024

Fully ab-initio all-electron calculation of dark matter-electron scattering in crystals with evaluation of systematic uncertainties

We calculate target-material responses for dark matter–electron scattering at the all-electron level using atom-centered Gaussian basis sets. The all-electron effects enhance the material response at high momentum transfers from dark matter to electrons, q ≳ O ( 10 α m e ) , compared to calculations using conventional plane wave methods, including those used in ; this enhances the expected event rates at energy transfers E ≳ 10 eV , especially when scattering through heavy mediators. We carefully test a range of systematic uncertainties in the theory calculation, including those arising from the choice of basis set, exchange-correlation functional, number of unit cells in the Bloch sum, k -mesh, and neglect of scatters with very high momentum transfers. We provide state-of-the-art crystal form factors, focusing on silicon and germanium. Our code and results are made publicly available as a new tool, called (“”). Published by the American Physical Society 2024

Dreyer, Cyrus E.↗
NASA NTRS1988

Determination of electron density and temperature in non-LTE plasmas from spectral lines of impurity ions

A novel approach for calculating the populations of the excited Li-like ions C IV, N V, O VI, and Ne VIII is presented. The populations of the 2(2P), 3(2S), 3(2P), and 3(2D) electronic levels in these ions in optically thin plasmas with a broad range of electron density, N(e), and temperature, T(e), are determined from the collisional-radiative model by solving the system of rate equations for the production of excited ions; the equations are linear with respect to the excited ion populations, and the N(e) and T(e) are taken as independent variables. These populations are used to determine the ratios of line intensities for dipole allowed transitions between various energy levels. This approach can be applied to impurities other than the lithiumlike ions and is especially useful for diagnostics of systems where nonintrusive spectroscopic techniques must be used.

Kunc, Joseph A.↗
DOE OSTI2025

Evolution of the Electronic Gap of Directly Synthesized Versus Mechanically Transferred WS 2 Monolayer to Multilayer Films

The electronic properties of 2D materials play a critical role in determining their potential for device applications. Despite rapid developments in 2D semiconductors, studies of fundamental electronic parameters, including the electronic gap and ionization energy, are limited, with significant discrepancies in reported values. The study focuses on tungsten disulfide (WS₂) and investigates the electronic structure of films comprising an increasing number of layers deposited with two different methods: direct synthesis via metal–organic chemical vapor deposition (MOCVD) and additive mechanical transfer of exfoliated single layers. The films are characterized via Raman, UV–vis, and photoluminescence spectroscopies, as well as ultraviolet photoelectron and inverse photoemission spectroscopies (UPS/IPES). The electronic gap of WS₂ is found to decrease from 2.43 eV for the monolayer to 1.97 eV for the trilayer, indicating a bulk transition at the trilayer thickness. This reduction in the electronic gap is primarily due to the downward shift of the conduction band minimum relative to the valence band maximum. A comparative analysis with MOCVD-grown WS₂ reveals a slightly larger electronic gap for MOCVD-grown samples, attributed to differences in defect densities. The electronic levels evaluated through UPS/IPES highlight the significant influence of preparation methods on the electronic properties of WS₂.

2D materials↗
DOE OSTI2021

Modeling the Ultrafast Electron Attachment Dynamics of Solvated Uracil

Electron attachment to DNA by low energy electrons can lead to DNA damage, so a fundamental understanding of how electrons interact with the components of nucleic acids in solution is an open challenge. In solution, low energy electrons can generate presolvated electrons, e pre – , which are efficiently scavanged by pyrimidine nucleobases to form transient negative ions, able to relax to either stable valence bound anions or undergo dissociative electron detachment or transfer to other parts of DNA/RNA leading to strand breakages. In order to understand the initial electron attachment dynamics, this paper presents a joint molecular dynamics and high-level electronic structure study into the behavior of the electronic states of the solvated uracil anion. Both the valence π* and nonvalence e pre – states of the solvated uracil system are studied, and the effect of the solvent environment and the geometric structure of the uracil core are uncoupled to gain insight into the physical origin of the stabilization of the solvated uracil anion. As a result, solvent reorganization is found to play a dominant role followed by relaxation of the uracil core.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Resistance drift in Ge 2 Sb 2 Te 5 phase change memory line cells at low temperatures and its response to photoexcitation

Resistance drift in amorphous Ge 2 Sb 2 Te 5 is experimentally characterized in melt-quenched line cells in the range of 300 K to 125 K and is observed to follow the previously reported power-law behavior with drift coefficients in the range of 0.07 to 0.11 in the dark, linearly decreasing with 1/kT. While these drift coefficients measured in the dark are similar to commonly observed drift coefficients (~0.1) at and above room temperature, measurements under light show a significantly lower drift coefficient (0.05 under illumination vs 0.09 in the dark at 150 K). Periodic on/off switching of light shows a sudden decrease/increase in resistance, attributed to photo-excited carriers, followed by a very slow response (~30 min at 150 K) attributed to contribution of electron traps and slow trap-to-trap charge exchanges. A device-level electronic model is used to relate these experimental findings to gradual charging of electron traps in amorphous Ge 2 Sb 2 Te 5 , which gives rise to growth of a potential barrier for holes in time and, hence, resistance drift.

42 ENGINEERING↗
DOE OSTI2021

Photoelectrochemically Self Improving Si/GaN Photocathode: Figure 3c Raw Data

XPS after 0hr of chronoampometry. Surface chemical composition and valence band structure of GaN were obtained by X-ray photoemission spectroscopy (XPS) on a Kratos Axis Ultra DLD system at a takeoff angle of 0° relative to the surface normal. An Al Kα source (hν = 1486.6 eV) was used to excite the core level electrons. Pass energy of 20 eV was used for the narrow scan of core levels and valence band spectra, and step size of 0.05 eV and 0.025 eV, respectively. The Spectral fitting was conducted using CasaXPS analysis software. The binding energy scales of all core levels were corrected to the N 1s of Ga – N bond at 397.8 eV. XPS O1s core level spectra from as-received Si/GaN sample, and deconvolution shows O - Ga bond and OH - H2O bond.

photocathode↗
DOE OSTI2021

Photoelectrochemically Self Improving Si/GaN Photocathode: Figure 3d Raw Data

XPS of Si/GaN photocathode after 1 hour chronoamperometry (CA) testing. Surface chemical composition and valence band structure of GaN were obtained by X-ray photoemission spectroscopy (XPS) on a Kratos Axis Ultra DLD system at a takeoff angle of 0° relative to the surface normal. An Al Kα source (hν = 1486.6 eV) was used to excite the core level electrons. Pass energy of 20 eV was used for the narrow scan of core levels and valence band spectra, and step size of 0.05 eV and 0.025 eV, respectively. The Spectral fitting was conducted using CasaXPS analysis software. The binding energy scales of all core levels were corrected to the N 1s of Ga – N bond at 397.8 eV. X-ray photoemission spectroscopy (XPS) O1s core level spectra from 1 hour chronoamperometry (CA) tested Si/GaN sample, and deconvolution shows O - Ga bond, O - N - Ga bond, and OH - H2O bond.

photocathode↗
DOE OSTI2021

Photoelectrochemically Self Improving Si/GaN Photocathode: Figure 3f Raw Data

XPS of Si/GaN photocathode after 10 hour chronoamperometry (CA) testing. Surface chemical composition and valence band structure of GaN were obtained by X-ray photoemission spectroscopy (XPS) on a Kratos Axis Ultra DLD system at a takeoff angle of 0° relative to the surface normal. An Al Kα source (hν = 1486.6 eV) was used to excite the core level electrons. Pass energy of 20 eV was used for the narrow scan of core levels and valence band spectra, and step size of 0.05 eV and 0.025 eV, respectively. The Spectral fitting was conducted using CasaXPS analysis software. The binding energy scales of all core levels were corrected to the N 1s of Ga – N bond at 397.8 eV. XPS O1s core level spectra from 10 hours CA tested Si/GaN sample, and deconvolution shows O - Ga bond, O - N - Ga bond and OH - H2O bond.

photocathode↗
DOE OSTI2021

Photoelectrochemically Self Improving Si/GaN Photocathode: Figure 3e Raw Data

XPS of Si/GaN photocathode after 4 hour chronoamperometry (CA) testing. Surface chemical composition and valence band structure of GaN were obtained by X-ray photoemission spectroscopy (XPS) on a Kratos Axis Ultra DLD system at a takeoff angle of 0° relative to the surface normal. An Al Kα source (hν = 1486.6 eV) was used to excite the core level electrons. Pass energy of 20 eV was used for the narrow scan of core levels and valence band spectra, and step size of 0.05 eV and 0.025 eV, respectively. The Spectral fitting was conducted using CasaXPS analysis software. The binding energy scales of all core levels were corrected to the N 1s of Ga – N bond at 397.8 eV. XPS O1s core level spectra from 4 hour CA tested Si/GaN sample, and deconvolution shows O - Ga bond, O - N - Ga bond and OH - H2O bond.

photocathode↗
NASA NTRS1986

Plasma contactors for electrodynamic tether

The role plasma contactors play in effective electrodynamic tether operation is discussed. Hollow cathodes and hollow cathode-based plasma sources have been identified as leading candidates for the electrodynamic tether plasma contactor. Present experimental efforts to evaluate the suitability of these devices as plasma contactors, conducted concurrently at NASA Lewis Research Center and Colorado State University, are reviewed. These research programs include the definition of preliminary plasma contactor designs, and the characterization of their operation both as electron emitters and electron collectors to and from a simulated space plasma. Results indicate that ampere-level electron currents, sufficient for electrodynamic tether operation, can be exchanged between hollow cathode-based plasma contactors and a dilute plasma.

Patterson, Michael J.↗
NASA NTRS2016

Advancements in Afterbody Radiative Heating Simulations for Earth Entry

Four advancements to the simulation of backshell radiative heating for Earth entry are presented. The first of these is the development of a flow field model that treats electronic levels of the dominant backshell radiator, N, as individual species. This is shown to allow improvements in the modeling of electron-ion recombination and two-temperature modeling, which are shown to increase backshell radiative heating by 10 to 40%. By computing the electronic state populations of N within the flow field solver, instead of through the quasi-steady state approximation in the radiation code, the coupling of radiative transition rates to the species continuity equations for the levels of N, including the impact of non-local absorption, becomes feasible. Implementation of this additional level of coupling between the flow field and radiation codes represents the second advancement presented in this work, which is shown to increase the backshell radiation by another 10 to 50%. The impact of radiative transition rates due to non-local absorption indicates the importance of accurate radiation transport in the relatively complex flow geometry of the backshell. This motivates the third advancement, which is the development of a ray-tracing radiation transport approach to compute the radiative transition rates and divergence of the radiative flux at every point for coupling to the flow field, therefore allowing the accuracy of the commonly applied tangent-slab approximation to be assessed for radiative source terms. For the sphere considered at lunar-return conditions, the tangent-slab approximation is shown to provide a sufficient level of accuracy for the radiative source terms, even for backshell cases. This is in contrast to the agreement between the two approaches for computing the radiative flux to the surface, which differ by up to 40%. The final advancement presented is the development of a nonequilibrium model for NO radiation, which provides significant backshell radiation at velocities below 10 km/s. The developed model reduces the nonequilibrium NO radiation by 50% relative to the previous model.

Johnston, Christopher O.↗
NASA NTRS1987

Statistical equilibrium in cometary C2. IV - A 10 level model including singlet-triplet transitions

Resonance fluorescence theory was used to calculate the population distribution in the energy states of the C2 molecule in comets. Ten electronic states, each with 14 vibrational states, were used in the calculations. These new calculations differ from earlier work in terms of additional electronic levels and the role of singlet-triplet transitions between the b and X levels. Since transition moments are not known, calculations are made of observable flux ratios for an array of possible values. Comparison with existing observations indicates that the a-X transition is very important, and there is marginal indication that the b-X transition is present. Swan band sequence flux ratios at large heliocentric distance are needed, as are accurate Mulliken/Swan and Phillips/Ballik-Ramsay (1963) observations.

Krishna Swamy, K. S.↗
NASA NTRS1989

A scanning electron microscopy study of the macro-crystalline structure of 2-(2,4-dinitrobenzyl) pyridine

The compound, 2-(2,4-dinitrobenzyl) pyridine, was synthesized in the laboratory; an introductory level electron microscopy study of the macro-crystalline structure was conducted using the scanning electron microscope (SEM). The structure of these crystals was compared with the macrostructure of the crystal of 2-(2,4-dinitrobenzyl) pyridinium bromide, the hydrobromic salt of the compound which was also synthesized in the laboratory. A scanning electron microscopy crystal study was combined with a study of the principle of the electron microscope.

Ware, Jacqueline↗
NASA NTRS1973

Equations for the kinetic modeling of supersonically flowing electrically excited lasers

The equations for the kinetic modeling of a supersonically flowing electrically excited laser system are presented. The work focuses on the use of diatomic gases, in particular carbon monoxide mixtures. The equations presented include the vibrational rate equation which describes the vibrational population distribution, the electron, ion and electronic level rate equations, the gasdynamic equations for an ionized gas in the presence of an applied electric field, and the free electron Boltzmann equation including flow and gradient coupling terms. The model developed accounts for vibration-vibration collisions, vibration-translation collisions, electron-molecule inelastic excitation and superelastic de-excitation collisions, charge particle collisions, ionization and three body recombination collisions, elastic collisions, and radiative decay, all of which take place in such a system. A simplified form of the free electron Boltzmann equation is developed and discussed with emphasis placed on its coupling with the supersonic flow. A brief description of a possible solution procedure for the set of coupled equations is then discussed.

Lind, R. C.↗
NASA NTRS1990

Non-Abelian geometric phase and long-range atomic forces

It is shown how gauge fields, or geometric phases, manifest as observable effects in both bound and free diatom systems. It is shown that, in addition to altering energy splittings in bound systems, geometric phases induce transitions in levels separated by a finite-energy gap. An example is given where the non-Abelian gauge field couples nondegenerate electronic levels in a diatom. This gauge-field coupling gives rise to an observable effect. It is shown that when the diatom is 'pulled apart', the non-Abelian geometric phase manifests as a long-range atomic force.

Zygelman, B.↗