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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 397 records · Page 22
All sourcesNASA NTRSDOE OSTI
NASA NTRS1986

Compton scattering in strong magnetic fields

The relativistic cross section for Compton scattering by electrons in strong magnetic fields is derived. The results confirm and extend earlier work which has treated only transitions to the lowest or first excited Landau levels. For the teragauss field strengths expected in neutron star magnetospheres, the relative rates for excited state transitions are found to be significant, especially for incident photon energies several times the cyclotron frequency. Since these transitions must result in the rapid emission of one or more cyclotron photons as well as the Compton-scattered photon, the scattering process actually becomes a photon 'splitting' mechanism which acts to soften hard photon spectra, and also provides a specific mechanism for populating higher Landau levels in the electron distribution function. The results should be significant for models of gamma-ray bursters and pulsating X-ray sources.

Daugherty, Joseph K.↗
NASA NTRS2004

Advanced Diagnostic System on Earth Observing One

In this infusion experiment, the Livingstone 2 (L2) model-based diagnosis engine, developed by the Computational Sciences division at NASA Ames Research Center, has been uploaded to the Earth Observing One (EO-1) satellite. L2 is integrated with the Autonomous Sciencecraft Experiment (ASE) which provides an on-board planning capability and a software bridge to the spacecraft's 1773 data bus. Using a model of the spacecraft subsystems, L2 predicts nominal state transitions initiated by control commands, monitors the spacecraft sensors, and, in the case of failure, isolates the fault based on the discrepant observations. Fault detection and isolation is done by determining a set of component modes, including most likely failures, which satisfy the current observations. All mode transitions and diagnoses are telemetered to the ground for analysis. The initial L2 model is scoped to EO-1's imaging instruments and solid state recorder. Diagnostic scenarios for EO-1's nominal imaging timeline are demonstrated by injecting simulated faults on-board the spacecraft. The solid state recorder stores the science images and also hosts: the experiment software. The main objective of the experiment is to mature the L2 technology to Technology Readiness Level (TRL) 7. Experiment results are presented, as well as a discussion of the challenging technical issues encountered. Future extensions may explore coordination with the planner, and model-based ground operations.

Hayden, Sandra C.↗
DOE OSTI2020

Kinetic Isotope Effects: Interpretation and Prediction Using Degrees of Rate Control

Kinetic isotope effects (KIEs) have been used for decades in catalysis research as a tool for clarifying reaction mechanisms. Significant primary kinetic isotope effects have usually been interpreted as being a result of isotope substitution at a site of bond breaking (or forming) in the rate-determining step in the reaction mechanism. However, quantitative analysis of the magnitude of the KIE in complex multistep reaction mechanisms is seldom reported. We prove here that the logarithm of the rate ratio for two isotopes is the weighted average over all species in the mechanism of their standard-state free energy difference between the two isotopes, divided by RT. The weighting factor is the degree of rate control (DRC) for that species (e.g., transition state, intermediate, reactant) when the rate is measured separately for each isotope. It is instead the degree of selectivity ratio control (DSRC) when the KIE is measured as the product selectivity in a parallel competition between two isotopes within the same reactant molecule. Since only a few species have non-zero DRCs (or DSRCs) for most reactions, only these few contribute to this weighted average and the KIE. We show that this provides a simple way to interpret and quantitatively predict kinetic isotope effects that is powerful in the insights it provides, allowing one to evaluate directly which species contribute most to the KIE. By applying it to H/D KIEs in several example mechanisms, we further show that the traditional way of interpreting KIEs that focuses only on the rate-determining step can easily lead to misunderstanding of KIE and the reaction mechanism. Finally, this highlights the importance to consider the effect of isotope substitution on the energies of all species with large DRCs (i.e, those whose energies are kinetically relevant). This method also offers opportunities for quantitative validation of mechanism-based microkinetic models.

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

Multi-Maneuver Clohessy-Wiltshire Targeting

Orbital rendezvous involves execution of a sequence of maneuvers by a chaser vehicle to bring the chaser to a desired state relative to a target vehicle while meeting intermediate and final relative constraints. Intermediate and final relative constraints are necessary to meet a multitude of requirements such as to control approach direction, ensure relative position is adequate for operation of space-to-space communication systems and relative sensors, provide fail-safe trajectory features, and provide contingency hold points. The effect of maneuvers on constraints is often coupled, so the maneuvers must be solved for as a set. For example, maneuvers that affect orbital energy change both the chaser's height and downrange position relative to the target vehicle. Rendezvous designers use experience and rules-of-thumb to design a sequence of maneuvers and constraints. A non-iterative method is presented for targeting a rendezvous scenario that includes a sequence of maneuvers and relative constraints. This method is referred to as Multi-Maneuver Clohessy-Wiltshire Targeting (MM_CW_TGT). When a single maneuver is targeted to a single relative position, the classic CW targeting solution is obtained. The MM_CW_TGT method involves manipulation of the CW state transition matrix to form a linear system. As a starting point for forming the algorithm, the effects of a series of impulsive maneuvers on the state are derived. Simple and moderately complex examples are used to demonstrate the pattern of the resulting linear system. The general form of the pattern results in an algorithm for formation of the linear system. The resulting linear system relates the effect of maneuver components and initial conditions on relative constraints specified by the rendezvous designer. Solution of the linear system includes the straight-forward inverse of a square matrix. Inversion of the square matrix is assured if the designer poses a controllable scenario - a scenario where the the constraints can be met by the sequence of maneuvers. Matrices in the linear system are dependent on selection of maneuvers and constraints by the designer, but the matrices are independent of the chaser's initial conditions. For scenarios where the sequence of maneuvers and constraints are fixed, the linear system can be formed and the square matrix inverted prior to real-time operations. Example solutions are presented for several rendezvous scenarios to illustrate the utility of the method. The MM_CW_TGT method has been used during the preliminary design of rendezvous scenarios and is expected to be useful for iterative methods in the generation of an initial guess and corrections.

Dannemiller, David P.↗
NASA NTRS2013

An Evolving Compact Jet in the Black Hole X-Ray Binary Maxi J1836-194

We report striking changes in the broadband spectrum of the compact jet of the black hole transient MAXI J1836−194 over state transitions during its discovery outburst in 2011. A fading of the optical-infrared (IR) flux occurred as the source entered the hard-intermediate state, followed by a brightening as it returned to the hard state. The optical-IR spectrum was consistent with a power law from optically thin synchrotron emission, except when the X-ray spectrum was softest. By fitting the radio to optical spectra with a broken power law, we constrain the frequency and flux of the optically thick/thin break in the jet synchrotron spectrum. The break gradually shifted to higher frequencies as the source hardened at X-ray energies, from approx 10(exp 11) to approx 4 × 10(exp 13) Hz. The radiative jet luminosity integrated over the spectrum appeared to be greatest when the source entered the hard state during the outburst decay (although this is dependent on the high-energy cooling break, which is not seen directly), even though the radio flux was fading at the time. The physical process responsible for suppressing and reactivating the jet (neither of which are instantaneous but occur on timescales of weeks) is uncertain, but could arise from the varying inner accretion disk radius regulating the fraction of accreting matter that is channeled into the jet. This provides an unprecedented insight into the connection between inflow and outflow, and has implications for the conditions required for jets to be produced, and hence their launching process.

binary↗
DOE OSTI2026

An Atom-Precise Approach to Damp First-Order Phase Transitions and Its Implications for Neuromorphic Signal Processing

Neuromorphic computing inspired by mammalian intelligence aims to emulate the nonlinear dynamics of biological neurons and synapses to achieve fast, low-energy, and highly efficient information processing. Brain-inspired computing relies on the design and discovery of materials exhibiting nonlinear current–voltage profiles, frequently underpinned by electronic state transitions, to achieve spiking neurons and dynamically tunable synapses. A signature challenge in the design of artificial neurons is controlling the steepness of first-order transitions in active elements, as abrupt transitions are at risk of driving unstable voltage and temperature oscillations, which result in catastrophic device failure. A critical knowledge gap is the lack of structure–function correlations mapping the composition and atomistic structure of crystalline solids to nonlinear dynamical response characteristics. Here, we address the key question of how modification of atomistic structure correlates with alteration of neuron-like functionality. Constructing oscillator circuits from millimeter-scale single crystals enables high-resolution atomic structure solutions, which we use to demonstrate that the selective positioning of Pb cations modifies charge ordering along a one-dimensional CuxV2O5 framework even at low insertion stoichiometries, thereby providing an atom-precise design parameter for damping first-order transitions. We use temperature-variant X-ray diffraction and X-ray spectroscopy to elucidate the suppression of Cu-ion shuttling based on the precise positioning of Pb ions in seven-coordinated tunnel interstitial sites as the mechanistic basis for transition broadening, thus bridging a critical gap between statistical mechanics and quantum chemical descriptions of phase transitions. Such mechanistic understanding thus paves the way to site-selective modification strategies for modulating the sharpness of first-order transitions, with an exemplary demonstration here in tuning neuronal signal processing.

Crystal structure↗
DOE OSTI2022

Selective, adsorbate-induced spin state changes in transition metal-based metal-organic frameworks

An adsorbate-selective metal organic framework includes a transition metal; and a plurality of organic molecules coordinated to the transition metal so as to preserve open coordination sites for selectively adsorbing molecules that have low-lying π* orbitals. The transition metal has a lowest energy spin state in the presence of the selectively adsorbed molecules that are strongly bonding to the transition metal through π-donating interactions which is different than the lowest energy spin state in the absence of these adsorbed molecules. The transition metal has also a lowest energy spin state in the presence of non-selected molecules that are weakly bonding to the transition metal through σ- and/or π-accepting and/or donating interactions.

Long, Jeffrey R.↗
DOE OSTI2026

Mixed stochastic-deterministic density functional theoretic decomposition of Kubo–Greenwood conductivities in the projector augmented wave formalism

Pairing the accuracy of the Kohn–Sham density-functional framework with the efficiency of a stochastic algorithmic approach, mixed stochastic-deterministic density functional theory (mDFT) achieves a favorable computational scaling with system sizes and electronic temperatures. We employ the recently developed mDFT formalism to investigate the dynamic charge-transport properties of systems in the warm dense matter regime. The optical conductivity spectra are computed for single- and multi- component mixtures of carbon, hydrogen, and beryllium using two complementary approaches: Kubo–Greenwood in the mDFT picture and real-time time-dependent mDFT. We further devise a decomposition of the Onsager coefficients leading up to the Kubo–Greenwood spectra to exhibit contributions from the deterministic, stochastic, and mixed electronic state transitions at different incident photon energies.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Implications of different income distributions for future residential energy demand in the U.S.

Abstract Future income distribution will affect energy demand and its interactions with various societal priorities. Most future model simulations assume a single average consumer and thus miss this important demand determinant. We quantify long-term implications of alternative future income distributions for state-level residential energy demand, investment, greenhouse gas, and pollutant emission patterns in the United States (U.S.) by incorporating income quintiles into the residential energy sector of the Global Change Analysis Model with 50-state disaggregation. We find that if the income distribution within each U.S. state becomes more egalitarian than present, what means that the difference on income between the richest and poorest decreases over time, residential energy demand could be 10% (4%–14% across states) higher in 2100. This increase of residential energy demand will directly reduce energy poverty, with a very modest increment on economywide CO 2 emissions (1%–2%). On the other hand, if U.S. states transition to a less equitable income distribution than present, with the difference between richest and poorest increasing over time, residential energy demand could be 19% (12%–26% across states) lower. While this study focuses on a single sector, we conclude that to improve understanding of synergies and tradeoffs across multiple societal goals such as energy access, emissions, and investments, future model simulations should explicitly consider subregional income distribution impacts.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
NASA NTRS1977

Spectral absorption coefficients for the fundamental and first overtone vibration-rotation bands of CN

A previous measurement of the transition moment of the fundamental vibration-rotation band of CN is combined with theoretical calculations of relative vibrational transition probabilities in order to compute absorption coefficients for the CN fundamental and first-overtone bands. Line strengths for 121 lines in each branch of all fundamental and first-overtone bands with upper-transition states not greater than 6 are calculated for temperatures of 2000, 3000, and 4000 K; these line strengths are presented as averaged over 8-kayser intervals. The relative vibrational transition moments are placed on an absolute scale, and the wavenumbers of the band origins and heads are given

Bailey, W. L.↗
NASA NTRS2003

Quantum Dynamics Scattering Study of AB+CDE Reactions: A Seven Dimensional Treatment for the H2+C2H Reaction

A time-dependent wave-packet approach is presented for the quantum dynamics study of the AB+CDE reaction system for zero total angular momentum. A seven-degree-of-freedom calculation is employed to study the chemical reaction of H2+C2H yields H + C2H2 by treating C2H as a linear molecule. Initial state selected reaction probabilities are presented for various initial ro-vibrational states. This study shows that vibrational excitation of H2 enhances the reaction probability, whereas the excitation of C2H has only a small effect on the reactivity. An integral cross section is also reported for the initial ground states of H2 and C2H. The theoretical and experimental results agree with each other very well when the calculated seven dimensional results are adjusted to account for the lower transition state barrier heights found in recent ab initio calculations.

Wang, Dunyou↗
DOE OSTI2025

Dynamics and structure of the B2→B19’ phase transformation in NiTi revealed through in situ 4D-STEM

The structural evolution of NiTi during the B2→B19’ martensitic phase transformation via thermal cycling is investigated using in situ four dimensional scanning transmission electron microscopy (4D-STEM). With 4D-STEM, we can directly visualize and quantify the nanoscale evolution of the martensitic structure on thermal cycling and also investigate the origin of diffuse scattering of NiTi in the pre-transitional state. Mapping of the martensite orientation and strain visualizes the progression of the transformation front and self-accommodation of the B19’ structure. Diffuse streaking and strain are measured in the pre-transitional austenite (B2) phase and demonstrate no localization or preferential directionality hinting that long-range homogeneous instability rather than nanoscale heterogeneities may be the origin of the pre-transitional anomalies in NiTi. Finally, it is revealed that NiTi does not reform the same martensite nanostructure on thermal cycling but does express similar features. This small variation is likely owing to transformation-induced dislocations.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Bimetallic Coinage Metal Complexes of Tetradentate ortho Ter arylene Ligands

The synthesis, structural and photophysical properties of five bimetallic coinage metal complexes of three tetradentate charge-transfer (CT) ligands are presented. The ligand structures incorporate donor/acceptor moieties electronically decoupled by ortho connection to a bridging biphenylene group. The M M distances observed in the crystal structures of the bimetallic complexes are shorter than the sum of the Van der Waals radii of the metal ions, suggesting stabilizing interactions between the d10 metal centers. Additionally, short distances between the bridging biphenylene and metal atoms suggest arylene metal interactions. Bimetallic Cu, Ag, and Au complexes of the ligand incorporating a carbazole donor and pyridyl acceptor (N2R22-) show absorption and emission energies that trend with the ionization potential of each metal, indicating metal character in the excited state. These properties contrast with our previously reported mononuclear Zn complex of N2R22-The structural and photophysical properties of five bimetallic d10 coinage metal complexes were presented. The M M distances observed in the crystal structures of the bimetallic complexes are shorter than the sum of the metals’ Van der Waals radii, suggesting attractive interactions between the d10 metal centers. Additionally, short distances between the bridging biphenylene and metal atoms suggest arylene metal interactions. The absorption and emission spectra of the bimetallic complexes redshift based on the oxidation potential of the metal ion. This suggests involvement of metal based orbitals in the excited state transitions of the bimetallic complexes, which was corroborated by molecular modeling. High photoluminescent quantum yields were observed in solution and in rigid media (up to PL = 0.75), and the excited state lifetimes in solution were found to exceed several microseconds.

Shariaty, Darius Allen [University of Southern Cal↗
NASA NTRS2001

Chandra Observations of Io and the Io Plasma Torus

Chandra observed the Jovian system for approximately 1 day with ACIS-S in Nov, 1999, and approximately 10 hours with HRC-I in Dec, 2000. Among the many results of great interest to planetary scientists are the detection of x-ray emission from the Io Plasma Torus (IPT) and, very faintly, associated with the Jovian moon Io itself. The IPT is an almost self-generating donut of S and O ions in Io's orbit that ultimately derive from volcanoes on the surface. While EUV and visible emissions from the IPT are relatively well understood to result from low charge state transitions of S and O and from electron impact, the x-ray emissions are too energetic to be explained this way and seem to require the presence of higher charge states of S and O. We present current ideas as to origins of these x-ray emissions.

Elsner, Ronald F.↗
NASA NTRS2022

The Spectral-Timing Analysis of Cygnus X-1 With Insight-HXMT

Cygnus X-1, as the first discovered black hole binary, is a key source for understanding the mechanisms of state transitions, and the scenarios of accretion in extreme gravity fields. We present a spectral-timing analysis of observations taken with the Insight-HXMT mission, focusing on the spectral-state dependent timing properties in the broad energy range of 1–150 keV, thus extending previous RXTE-based studies to both lower and higher energies. Our main results are the following: a) We successfully use a simple empirical model to fit all spectra, confirming that the reflection component is stronger in the soft state than in the hard state; b) The evolution of the total fractional root mean square (rms) depends on the selected energy band and the spectral shape, which is a direct result of the evolution of the power spectral densities (PSDs); c) In the hard/intermediate state, we see clear short-term variability features and a positive correlation between central frequencies of the variability components and the soft photon index Γ(sub 1), also at energies above 15 keV. The power spectrum is dominated by red noise in the soft state instead. These behaviors can be traced to at least 90 keV; d) The coherence and the phase-lag spectra show different behaviors dependent on different spectral shapes.

Binary X-rays↗
DOE OSTI2025

Calculation of ion–ion mutual neutralization rate constants using Landau–Zener theory coupled with trajectory simulations for Ar + –Cl − , Br − , I −

In this computational study, we self-consistently calculate the rate constants of mutual neutralization reactions by incorporating the electron transfer probability, using Landau–Zener state transition theory with inputs derived from ab initio quantum chemistry calculations, into classical trajectory simulations. Electronic structure calculations are done using correlation consistent basis sets with multi-reference configuration interaction to map all the molecular electronic states below the ion-dissociation limit as a function of the distance between the reacting species. Our electronic structure calculations have been significantly improved from our previous work through improved selection of molecular electronic configurations maintaining a fine grid of 1a 0 over a wide range of bond lengths and accurate treatment of spin–orbit couplings. Non-adiabatic coupling matrix elements are calculated with the three-point central difference method near each avoided crossing to estimate the exact crossing point R x and coupling parameter H if , which are inputs to the multi-channel Landau–Zener theory to calculate the electron transition probability. Our approach is applied to estimate the mutual neutralization rate constants for the following ion pairs: Ar + –Cl − , Ar + –Br − , Ar + –I − at ∼133 Pa. Furthermore, our predictions are compared against the experimental data reported. It is seen that the improvement in the electronic structure calculation results in excellent agreement between the simulation results and the available experimental data to within a factor of ∼2 or ∼±50%.

Complete-active space self-consistent field↗