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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 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Origin of Stabilization of Ligand-Centered Mixed Valence Ruthenium Azopyridine Complexes: DFT Insights for Neuromorphic Applications

Redox-driven conductance changes are critical processes in molecular- and coordination-complex-based memristive thin films and devices that are envisioned for neuromorphic technologies, but fundamental mechanisms of conductance switching are not fully understood. Here, we explore charge disproportionation (CD) processes in [Ru II L 2 ](PF 6 ) 2 molecular systems that intrinsically involve interfragment charge transfer (IFCT). Using a combination of ab initio molecular dynamics simulation (AIMD), time-dependent density functional theory (TD-DFT), and density functional theory (DFT) calculations, we investigate the electron transfer mechanisms and the roles of temperature and cell volumetric expansion in facilitating the counterion movements and electronic transitions required for low-cost IFCT and charge redistribution. A detailed analysis of the density of states and TD-DFT calculations highlights that unpaired electrons play a crucial role in low-energy transitions, with the azo (N=N) groups of the ligand serving as the primary sites for electronic transport between molecular fragments, further stabilizing the asymmetric state. Localization of added electrons on azo ligands occurs with negligible change at the Ru centers, supported by atomic volume expansions up to +4.74 bohr 3 , and goes along with a progressive reduction of the HOMO−LUMO gap across redox states, suggesting enhanced conductivity. The TD-DFT analysis reveals a dominant IFCT excitation at 2082.76 nm in the doubly reduced (22) state, while a stabilization energy of 1.20 eV of the asymmetric (13) state relative to the symmetric (22) state is predicted by constrained DFT. Periodic DFT and AIMD simulations emulating a molecular film show that the stabilization of the asymmetric state, relative to a symmetric one, translates in net charge separation values (order of ∼0.33 e) that are strongly linked to increased counterion mobility (average counterion displacements exceeding 0.7 Å per atom during CD events) and the involvement of azo groups in electron redistribution. These findings, which align with previously reported experimental and computational data, provide key insights into the IFCT mechanisms and electronic transport facilitated by azo groups, with important implications for redox-driven memristive and neuromorphic technologies.

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

Electronic Structure of the Au Nanoparticle-TiO 2 Heterojunction: Influence of Nanoparticle Size, Shape, Oxygen Vacancies, and Temperature

The electronic structure of the gold nanoparticle-titanium dioxide (AuNP-TiO 2 ) heterojunction plays a critical role for charge transfer and recombination dynamics that underpin its photocatalytic function. However, building a representative model to capture the key physics remains a significant challenge. Here, we investigate the influence of the AuNP size and shape, as well as oxygen vacancy (V O ) defects at the anatase-phase TiO 2 (101) surface and the temperature of the heterojunction, on its interfacial electronic properties. Using density functional theory (DFT), we compare the closed-shell Au 20 and open-shell Au 19 clusters interfaced with pristine and V O defect TiO 2 surfaces. We find that the presence of a V O defect transforms pure TiO 2 from a p-type to an n-type semiconductor, reversing the interfacial band bending from downward to upward. For the heterosystem, density of states (DOS) analysis shows that V O minimally affects the open-shell Au 19 -TiO 2 system, but it significantly alters the closed-shell Au 20 -TiO 2 system, converting it from p-type to n-type at the Γ-point at 0 K. Furthermore, ab initio molecular dynamics (AIMD) simulations at 300 K reveal significant thermal fluctuations in AuNP positions relative to the TiO 2 surface. These fluctuations result in dynamic variations in the gap between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) in all systems studied: Au 19 NP-Pristine TiO 2 , Au 20 NP-Pristine TiO 2 , Au 19 NP-V O defect TiO 2 , and Au 20 NP-V O defect TiO 2 . Complementary Bader charge analysis performed at both 0 K and finite-temperature AIMD snapshots supports the emergence of an upward band bending and the formation of a Schottky barrier at the V O containing heterojunctions. Notably, we find that at finite temperature, an Au atom can dynamically passivate the V O , leading to a pronounced widening of the HOMO-LUMO gap in the AuNP-V O defect TiO 2 heterojunctions. Our computational findings underscore the pivotal role of the V O defect and thermal effects in modulating interfacial band alignment, electronic states, and HOMO-LUMO gaps, providing insights for designing Au-TiO 2 heterojunctions with tailored electronic properties.

Mora Perez, Carlos [Lawrence Berkeley National Lab↗
DOE OSTI2024

A Review of the Customer Experience at Public Charging Stations and its Effects on Electric Vehicle Purchase and Use

The electric vehicle (EV) market in the U.S. has grown rapidly. However, poor public charging reliability could challenge achieving widespread adoption. We reviewed peer-reviewed articles and market research reports to understand how the public charging experience affects the willingness to purchase EVs among first-time buyers and current owners. Ample literature identifies the measures of the public charging experiences, characterizes the current public charging experience, and identifies the effect of infrastructure availability on EV purchase decisions. However, there is no causal evidence linking the customer experience at public chargers to purchase decisions or intentions for current EV owners or prospective buyers.

33 ADVANCED PROPULSION SYSTEMS↗
NASA NTRS1993

Electrochemical impedance spectroscopy of lithium-titanium disulfide rechargeable cells

The two-terminal alternating current impedance of Li/TiS2 rechargeable cells was studied as a function of frequency, state-of-charge, and extended cycling. Analysis based on a plausible equivalent circuit model for the Li/TiS2 cell leads to evaluation of kinetic parameters for the various physicochemical processes occurring at the electrode/electrolyte interfaces. To investigate the causes of cell degradation during extended cycling, the parameters evaluated for cells cycled 5 times were compared with the parameters of cells cycled over 600 times. The findings are that the combined ohmic resistance of the electrolyte and electrodes suffers a tenfold increase after extended cycling, while the charge-transfer resistance and diffusional impedance at the TiS2/electrolyte interface are not significantIy affected. The results reflect the morphological change and increase in area of the anode due to cycling. The study also shows that overdischarge of a cathode-limited cell causes a decrease in the diffusion coefficient of the lithium ion in the cathode.

Narayanan, S. R.↗
NASA NTRS1982

Ionic charge state distribution of helium, carbon, oxygen, and iron in an energetic storm particle enhancement

An analysis is presented of the ionic charge state distribution of He, C, O and Fe in the energetic storm particle event of September 28-29, 1978. Data were obtained with the ULEZEQ electrostatic analyzer-proportional counter on board the ISEE 3 spacecraft. The He(+)/He(++) ratio between 0.4 and 1 MeV/n is shown to be significantly lower during the energetic storm particle event than during the preceding period of solar flare particle enhancement, with a temporal evolution similar to that of the Fe/He ratio as reported by Klecker et al. (1981). Increases in the mean charge state for oxygen by about 3% and for iron by about 16% are also noted. The temporal variations in charge states are accounted for in terms of first-order Fermi acceleration of the pre-existing solar flare particles by a propagating interplanetary shock wave.

Hovestadt, D.↗
NASA NTRS1979

Ion-beam analysis of meteoritic and lunar samples

Charged particle-induced nuclear reactions were used in the following problems: the determination of elemental abundances of boron and fluorine in carbonaceous chondritic meteorites; the identification of products of lunar vulcanism; and the study of solar wind-implanted atoms in lunar materials. The technique was seen as an important supplement to other methods of elemental and isotopic analysis. This was especially true for cases involving light elements at very low concentrations or where high resolution depth distribution information was needed in non-destructive analysis.

Tombrello, T. A.↗
NASA NTRS1994

Charged-particle motion in multidimensional magnetic-field turbulence

We present a new analysis of the fundamental physics of charged-particle motion in a turbulent magnetic field using a numerical simulation. The magnetic field fluctuations are taken to be static and to have a power spectrum which is Kolmogorov. The charged particles are treated as test particles. It is shown that when the field turbulence is independent of one coordinate (i.e., k lies in a plane), the motion of these particles across the magnetic field is essentially zero, as required by theory. Consequently, the only motion across the average magnetic field direction that is allowed is that due to field-line random walk. On the other hand, when a fully three-dimensional realization of the turbulence is considered, the particles readily cross the field. Transport coefficients both along and across the ambient magnetic field are computed. This scheme provides a direct computation of the Fokker-Planck coefficients based on the motions of individual particles, and allows for comparison with analytic theory.

Giacalone, J.↗
DOE OSTI2025

The phase of the gravitational path integral

The gravitational path integral on S 2 × S 2 can be interpreted either as evaluating a contribution to the norm of the Hartle-Hawking wavefunction conditional on spatial S 1 × S 2 topology, or the pair creation rate of black holes in de Sitter. Both interpretations are distinguished at the quantum level. The former requires the path integral to be real and the latter to be imaginary. We develop a formalism to efficiently compute the phase of the gravitational path integral on Einstein spaces. We apply it to a broad class of spacetimes and in particular S 2 × S D−2 , finding it to be real and positive. We generalize some of the analysis to cases with charge and rotation.

AdS-CFT correspondence↗
DOE OSTI2026

Analysis of Small-Angle Neutron Scattering from Blends of Charged and Neutral Polymers Based on Rod–Coil Random Phase Approximation

Blends of charged and neutral polymers are of interest due to potential applications in rechargeable batteries. In this study, concentration fluctuations in blends of charged poly[lithium 3-(methacryloyloxy)propylsulfonyl-1-(trifluoromethanesulfonyl)imide] (PLiMTFSI) and neutral poly(ethylene oxide) (PEO) were investigated by small-angle neutron scattering (SANS). The scattering data were analyzed in the framework of the random phase approximation (RPA). Since ion dissociation can lead to stiffening, the charged polymers were approximated as rods, while the neutral polymers were assumed to be random coils. This approach works reasonably well at low weight fractions of charged polymers. For blends with higher weight fractions of the charged polymer, concentration fluctuations were highly suppressed, resulting in q-independent coherent structure factors that are inconsistent with the rod-coil RPA.

Lee, Jaeyong↗
DOE OSTI2024

Deconvoluting XPS Spectra of La-Containing Perovskites from First-Principles

Perovskite-based oxides are used in electrochemical CO 2 and H 2 O reduction in electrochemical cells due to their compositional versatility, redox properties and stability. However limited knowledge exists on the mechanisms driving these processes. Toward this understanding, herein we probe the core level binding energy shifts of water-derived adspecies (H, O, OH, H 2 O) as well as the adsorption of CO 2 on LaCoO 3 and LaNiO 3 and we correlate the simulated peaks with experimental Temperature Programmed X-ray Photoelectron Spectroscopy (TPXPS) results. We find the strong adsorption of such chemical species can affect the antiferromagnetic ordering of LaNiO 3 . The adsorption of such adspecies is further quantified through Bader and differential charge analyses. We find the higher O 1s core level binding energy peak for both LaCoO 3 and LaNiO 3 corresponds to adsorption of water-related species and CO 2 , while the lower energy peak is due to lattice oxygen. We further correlate these DFT-based core level O 1s binding energies with the TPXPS measurements to quantify the decrease of the O 1s contribution due to desorption of adsorbates and the apparent increase of the lattice oxygen (both bulk and surface) with temperature. Finally, we quantify the influence of adsorbates on the La 4d, Co 2p and the Ni 3p core level binding energy shifts. This work demonstrates how theoretically generated XPS data can be utilized to predict species-specific binding energy shifts to assist in the deconvolution of the experimental results.

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

Assessment of errors in analytic modeling of permanent magnet electron spectrometers for laser-plasma accelerators

Here, we assess the error in three treatments of a critical electron beam diagnostic for laser-plasma acceleration (LPA) experiments: a permanent magnet electron spectrometer. Since LPA electron spectrometers are often difficult to calibrate due to the scarcity of well-characterized, tunable electron beam sources in the appropriate energy range and the mechanical complexity of electron spectrometers, the standard of calibration is Hall probe measurements. We first compare the electron spectrometer performance between SIMION calculations and the Hall probe measurements. We find up to a 60% (<8%) error in determining the absolute energy for electrons below (above) 80 MeV when using the SIMION-modeled magnetic field vs the measured magnetic field due to SIMION overpredicting fringe field strength. The difference in spectrometer energy resolution is within ∼10% between the modeled and measured fields. We then assess a simple block model, which is commonly used. We find that the simple block model presented here sufficiently captures the predicted as-built spectrometer performance for any application provided that the user can tolerate uncertainties on absolute energy determination up to 5% and errors on energy resolution up to 1%.

Electromagnetic optics↗
DOE OSTI2025

Global Framework for Emulation of Nuclear Calculations

We introduce a hierarchical framework that combines ab initio many-body calculations with a Bayesian neural network, developing emulators capable of accurately predicting nuclear properties across isotopic chains simultaneously and being applicable to different regions of the nuclear chart. We benchmark our developments using the oxygen isotopic chain, achieving accurate results for ground-state energies and nuclear charge radii, while providing robust uncertainty quantification. Our framework enables global sensitivity analysis of nuclear binding energies and charge radii with respect to the low-energy constants that describe the nuclear force.

FOS: Computer and information sciences↗
NASA NTRS1976

Improved space radiation shielding methods

The computing software that was used to perform the charged particle radiation transport analysis and shielding design for the Mariner Jupiter/Saturn 1977 spacecraft is described. Electron fluences, energy spectra and dose rates obtained with this software are presented and compared with independent computer calculations.

Davis, H. S.↗
NASA NTRS1976

MIDAS prototype Multispectral Interactive Digital Analysis System for large area earth resources surveys. Volume 2: Charge coupled device investigation

MIDAS is a third-generation, fast, low cost, multispectral recognition system able to keep pace with the large quantity and high rates of data acquisition from large regions with present and projected sensors. MIDAS, for example, can process a complete ERTS frame in forty seconds and provide a color map of sixteen constituent categories in a few minutes. A principal objective of the MIDAS Program is to provide a system well interfaced with the human operator and thus to obtain large overall reductions in turn-around time and significant gains in throughput. The need for advanced onboard spacecraft processing of remotely sensed data is stated and approaches to this problem are described which are feasible through the use of charge coupled devices. Tentative mechanizations for the required processing operations are given in large block form. These initial designs can serve as a guide to circuit/system designers.

Kriegler, F.↗
NASA NTRS1982

An analysis of the structure of Saturn's magnetic field using charged particle absorption signatures

A new technique is derived for determining the structure of Saturn's magnetic field. This technique uses the observed positions of charged particle signatures due to the satellites and rings of Saturn to determine the parameters of an axially symmetric, spherical harmonic model of the magnetic field using the method of least squares. Absorption signatures observed along the Pioneer 11, Voyager 1, and Voyager 2 spacecraft trajectories are used to derive values for the orientation of the magnetic symmetry axis relative to Saturn's axis of rotation, the axial displacement of the center of the magnetic dipole from the center of Saturn, and the magnitude of the external field component. Comparing these results with the magnetic field model parameters deduced from analyses of magnetometer data leads to a preference for models that incorporate a northward offset of the dipole center by about 0.05 Saturn radii.

Chenette, D. L.↗