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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 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Theory of Cation Solvation in the Helmholtz Layer of Li-Ion Battery Electrolytes

The solvation environments of Li + in conventional nonaqueous battery electrolytes, such as LiPF 6 in mixtures of ethylene carbaronate (EC) and ethyl methyl carbonate (EMC), are often used to rationalize transport properties and solid electrolyte interphase (SEI) formation. Solvation environments in the compact electrical double layer (EDL) next to the electrode, also known as the Helmholtz layer, determine (partially) what species can react to form the SEI, with bulk solvation environments often being used as a proxy. Here, we develop and test a theory of cation solvation in the Helmholtz layer of nonaqueous Li-ion battery electrolytes. First, we validate the theory against bulk and diffuse EDL atomistic molecular dynamics (MD) simulations of LiPF 6 EC/EMC mixtures as a function of surface charge, where we find the theory can qualitatively capture the solvation environments. Next, we turn to the Helmholtz layer, where we find the main effect of the solvation structures next to the electrode is an apparent reduction in the number of binding sites between Li + and the solvents, again where we find reasonable agreement with our developed theory. Finally, by solving a simplified version of the theory, we find that the probability of Li + binding to each solvent remains equal to the bulk probability, suggesting that the bulk solvation environments are a reasonable place to start when understanding battery electrolytes. Our developed formalism can be parametrized from bulk MD simulations and used to predict the solvation environments in the Helmholtz layer through reducing the number of available coordination sites, which can be used to determine what could react and form the SEI.

Helmholtz↗
DOE OSTI2025

Elastic dijet production in electron scattering on a longitudinally polarized proton at small x : A portal to orbital angular momentum distributions

We calculate the elastic production of dijets from electron collisions with a longitudinally polarized proton target at small values of the Bjorken x variable. Building on the pioneering proposals of Hatta [Gluon orbital angular momentum at small- x , .] and Bhattacharya [Signature of the gluon orbital angular momentum, ., Probing the quark orbital angular momentum at electron-ion colliders using exclusive π 0 production, ., and Exploring orbital angular momentum and spin-orbit correlation for gluons at the Electron-Ion Collider, .] for measuring the quark and gluon orbital angular momentum (OAM) distributions, our focus is on both the longitudinal double spin asymmetry (DSA) and longitudinal single spin asymmetry (SSA). We compute the numerators of these asymmetries in the small- x formalism of the light-cone operator treatment. Utilizing the small- x expressions for the OAM distributions derived earlier in Kovchegov and Manley [Orbital angular momentum at small x revisited, .], we demonstrate that the DSA provides a robust probe for both the quark and gluon OAM distributions within the proton. In contrast, we find that while the SSA is also sensitive to the OAM distributions, extraction of the latter from the SSA would require new developments in small- x theory and phenomenology, and is probably not feasible at this point in time. These findings highlight the potential of DSA measurements in elastic dijet production at the future Electron-Ion Collider to provide the first-ever direct access to the quark and gluon OAM distributions at small x , paving the way for new insights into the proton spin puzzle. Published by the American Physical Society 2025

Kovchegov, Yuri V. (ORCID:0000000169909173)↗
NASA NTRS1979

Relativistic L -shell Auger and Coster-Kronig rates and fluorescence yields

Relativistic calculations of radiationless transition rates to L -subshell vacancy states in selected atoms with Z in the 70-96 range have been performed. The Auger and Coster-Kronig transition probabilities are calculated from perturbation theory, assuming frozen orbitals, in the Dirac-Hartree-Slater approach. Transition rates, fluorescence yields, and Coster-Kronig yields are compared with nonrelativistic theoretical results and with experiment. Relativity is found to affect the L -subshell Auger widths by (10-25)% and individual transition rates to certain j-j configurations by as much as 40% at Z = 80. The widths of L sub i vacancy states and the L sub 2 Coster-Kronig yields f33 from these relativistic calculations agree much better with experiment than earlier nonrelativistic theoretical values.

Chen, M. H.↗
NASA NTRS1990

Monte Carlo simulation of vibrational relaxation in nitrogen

Monte Carlo simulation of nonequilibrium vibrational relaxation of (rotationless) N2 using transition probabilities form an extended SSH theory is presented. For the range of temperatures considered, 4000-8000 K, the vibrational levels were found to be reasonably close to an equilibrium distribution at an average vibrational temperature based on the vibrational energy of the gas. As a result, they do not show any statistically significant evidence of the bottleneck observed in earlier studies of N2. Based on this finding, it appears that, for the temperature range considered, dissociation commences after all vibrational levels equilibrate at the translational temperature.

Olynick, David P.↗
NASA NTRS1990

IRAS low resolution spectra of 26 symbiotic stars

Data related to the spectral scans for 26 symbiotic stars are described which were extracted from the IRAS low resolution database. Data from the 8-15- and 15-23-micron bands are merged in a program that scales the longer wavelength and produces a weighted average of the spectral scans for each source. The survey shows that active dust producers can probably be isolated and some theories related to the presence of dust emission features are discussed in terms of source variability for measurements made with low resolution spectra.

Stencel, Robert E.↗
NASA NTRS1991

Theory of ring sweeping of energetic particles

Because the effective 'area' of the Neptunian rings is larger than that of the inner moons, the sweeping of energetic particles by the rings is perhaps the dominant process for particle loss in the magnetosphere within 5 R(N). In this paper, a theory for calculating the absorption probability of energetic charged particles by the rings is described. The effects of a large tilt and an offset between the planet and dipole centers are included. It is found that the probability of absorption for protons is so high that the sweeping lifetime is only a few times the gradient-curvature drift period. For electrons, the sweeping lifetime is even less. The pitch angle dependence for sweeping manifests itself strongly only at large equatorial pitch angles. Lower-energy particles have higher absorption rates by the rings.

Paranicas, C. P.↗
NASA NTRS2017

Preliminary Analysis of Two Years of the Massive Collision Monitoring Activity

It is hypothesized that the interactions between many of the most massive derelicts in low Earth orbit are more frequent than modeled by the traditional combination of kinetic theory of gases and Poisson probability distribution function. This is suggested by the fact that there are clusters of derelicts where members' inclinations are nearly identical and their apogees/perigees overlap significantly resulting in periodic synchronization of the objects' orbits. In order to address this proposition, an experiment was designed and conducted over the last two years. Results from this monitoring and characterization experiment are presented with implications for proposed debris remediation strategies. Four separate clusters of massive derelicts were examined that are centered around 775km, 850km, 975km, and 1500km, respectively. In aggregate, the constituents of these clusters contain around 500 objects and about 800,000kg of mass; this equates to a third of all derelict mass in LEO. Preliminary analysis indicates that encounter rates over this time period for these objects are greater than is estimated by traditional techniques. Hypothesized dependencies between latitude of encounter, relative velocity, frequency of encounters, inclination, and differential semi-major axis were established and verified. This experiment also identified specific repeatable cluster dynamics that may reduce the cost/risk and enhance the effectiveness of debris remediation activities and also enable new operational debris remediation options.

McKnight, Darren↗
DOE OSTI2025

Facet-dependent structure and dissociation of water at pristine IrO 2 /water interfaces

Understanding the microscopic structure of water at metal oxide interfaces is crucial for advancing electrocatalysis. IrO 2 , specifically, has shown exceptional activity for electrochemical water oxidation, but we currently lack a fundamental understanding of how the surface structure of IrO 2 impacts water reactivity. In this work, we developed a machine learning potential trained to first-principles accuracy for modeling IrO 2 /water interfaces across different facets: (110), (100), (101), and (001). Using extensive machine learning molecular dynamics simulations, we investigated the spontaneous dissociation of water molecules at these interfaces. Our results reveal a distinct dissociation probability trend: (110) > (100) ≈ (101) > (001), which we attribute primarily to the reaction thermodynamics of surface water dissociation. A strong correlation is observed between the surface Ir–O bond distances and the dissociation probabilities, highlighting the role of surface geometry in modulating reactivity. As a consequence, the interfacial solvation structures and hydrogen bonding environments are dynamically tuned by the varying water dissociation capabilities across facets. This work elucidates how water dissociation energetics depend on surface orientation and interfacial structure, offering atomistic insights into manipulating reaction chemistry at electrocatalytic interfaces.

organic↗
NASA NTRS2019

Evaluating Biosignatures for Life Detection

The goal here is to develop a conceptual framework for evaluating the ability of different biosignatures to provide evidence for the presence of life in planned missions or observational studies. The focus is on intrinsic characteristics of biosignatures in a given space environment rather than on their detection, which depends on the current state of technology. Suitable evaluation procedures are based on an extensive body of previous work on related problems in which different options are evaluated to make decisions in business, engineering, medical fields and social or political arena. In these cases, three approaches have proven to be particularly useful. Two of them, signal detection theory (SDT) and Bayesian hypothesis testing are based on probabilities. The third approach, multi-attribute utility (MAU) is based on utility theory.

Pohorille, Andrew↗
NASA NTRS1975

A sequential nonparametric pattern classification algorithm based on the Wald SPRT

A sequential nonparametric pattern classification procedure is presented. The method presented is an estimated version of the Wald sequential probability ratio test (SPRT). This method utilizes density function estimates, and the density estimate used is discussed, including a proof of convergence in probability of the estimate to the true density function. The classification procedure proposed makes use of the theory of order statistics, and estimates of the probabilities of misclassification are given. The procedure was tested on discriminating between two classes of Gaussian samples and on discriminating between two kinds of electroencephalogram (EEG) responses.

Poage, J. L.↗
NASA NTRS2011

Broken Ergodicity in MHD Turbulence in a Spherical Domain

Broken ergodicity (BE) occurs in Fourier method numerical simulations of ideal, homogeneous, incompressible magnetohydrodynamic (MHD) turbulence. Although naive statistical theory predicts that Fourier coefficients of fluid velocity and magnetic field are zero-mean random variables, numerical simulations clearly show that low-wave-number coefficients have non-zero mean values that can be very large compared to the associated standard deviation. In other words, large-scale coherent structure (i.e., broken ergodicity) in homogeneous MHD turbulence can spontaneously grow out of random initial conditions. Eigenanalysis of the modal covariance matrices in the probability density functions of ideal statistical theory leads to a theoretical explanation of observed BE in homogeneous MHD turbulence. Since dissipation is minimal at the largest scales, BE is also relevant for resistive magnetofluids, as evidenced in numerical simulations. Here, we move beyond model magnetofluids confined by periodic boxes to examine BE in rotating magnetofluids in spherical domains using spherical harmonic expansions along with suitable boundary conditions. We present theoretical results for 3-D and 2-D spherical models and also present computational results from dynamical simulations of 2-D MHD turbulence on a rotating spherical surface. MHD turbulence on a 2-D sphere is affected by Coriolus forces, while MHD turbulence on a 2-D plane is not, so that 2-D spherical models are a useful (and simpler) intermediate stage on the path to understanding the much more complex 3-D spherical case.

Shebalin, John V.↗
DOE OSTI2025

Characterizing leaf-scale fluorescence with spectral invariants

Sun-induced chlorophyll fluorescence (SIF) is increasingly recognized as a non-destructive probe for tracking terrestrial photosynthesis. Emerging developments in spectral invariants theory provide an innovative and efficient approach for representing SIF radiative transfer processes at the canopy scale. However, modeling leaf-scale fluorescence based on the spectral invariants properties (SIP) remains underexplored. In this study, the spectral invariants theory is employed for the first time to model the leaf-scale total, backward and forward fluorescence (leaf-SIP SIF). The leaf-SIP SIF model separates the leaf-scale radiative transfer process into two distinct components: the wavelength-dependent one associated with leaf biochemical properties, and the wavelength-independent component linked to leaf structural characteristics. The leaf structure-related effects are characterized by two spectrally invariant parameters: the photon recollision probability (p) and the scattering asymmetry parameter (q), which are parameterized using the directly measurable leaf dry matter. Evaluation against field measurements shows that the proposed leaf-SIP SIF model has a good performance, with coefficient of determination (R 2 ) of 0.89, 0.89, 0.90 and root mean squared errors (RMSE) of 1.28, 0.69, 0.74 Wm -2 µm -1 sr -1 , respectively for the total, backward, and forward fluorescence (660–800 nm). The leaf-SIP SIF model with a more concise formulation demonstrates comparable performance with the widely used Fluspect model. Further, the leaf-SIP SIF model provides a simple and efficient approach for simulating leaf-scale fluorescence, with the potential to be integrated into a unified SIP-based model framework for simulating the radiative transfer processes across the soil-leaf-canopy-atmosphere continuum.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1986

On reliable control system designs

A research effort is summarized which addresses some of the current problems in interfacing systems theory and reliability. Reliability is roughly the probability that a system will perform according to specifications for a given amount of time. The reliability of a system depends on the structure of its components. Systems theory and control theory deal with the response characteristics of a system, which depend on the system dynamics. The concepts necessary to unify the structural and the dynamic properties of a system are defined. The result is a definition of what constitutes a reliable systems, from the viewpoint of systems theory, and a methodology which can be used to determine if a given design allows a reliable control system design.

Birdwell, J. Douglas↗
NASA NTRS2015

Abort Trigger False Positive and False Negative Analysis Methodology for Threshold-Based Abort Detection

This paper describes a quantitative methodology for bounding the false positive (FP) and false negative (FN) probabilities associated with a human-rated launch vehicle abort trigger (AT) that includes sensor data qualification (SDQ). In this context, an AT is a hardware and software mechanism designed to detect the existence of a specific abort condition. Also, SDQ is an algorithmic approach used to identify sensor data suspected of being corrupt so that suspect data does not adversely affect an AT's detection capability. The FP and FN methodologies presented here were developed to support estimation of the probabilities of loss of crew and loss of mission for the Space Launch System (SLS) which is being developed by the National Aeronautics and Space Administration (NASA). The paper provides a brief overview of system health management as being an extension of control theory; and describes how ATs and the calculation of FP and FN probabilities relate to this theory. The discussion leads to a detailed presentation of the FP and FN methodology and an example showing how the FP and FN calculations are performed. This detailed presentation includes a methodology for calculating the change in FP and FN probabilities that result from including SDQ in the AT architecture. To avoid proprietary and sensitive data issues, the example incorporates a mixture of open literature and fictitious reliability data. Results presented in the paper demonstrate the effectiveness of the approach in providing quantitative estimates that bound the probability of a FP or FN abort determination.

risk assessment↗
NASA NTRS1977

The occultation of Epsilon Geminorum by Mars - Analysis of McDonald data

An analysis of observations of the occultation of Epsilon Gem by Mars on April 8, 1976, is presented. The data were obtained by three neighboring telescopes at McDonald Observatory. Intensity fluctuations on time scales of the order of 100 ms were observed simultaneously at the three telescopes. As the observations compare well with predictions of turbulent scintillation theory, it is concluded that such fluctuations were probably largely the effect of stellar scintillations in the Martian atmosphere. The stellar diameter is included as a parameter in the theory but in a way which differs from previously published interpretations of occultations of extended sources by planetary atmospheres. Scintillations govern the experimental uncertainty in the deduction of the scale height of the high Martian atmosphere. A density scale height of 9.9 + or - 2.5 km is obtained at an altitude of 74 + or - 8 km above the mean surface. For CO 2 gas, this result corresponds to a temperature of 190 + or - 50 K.

Africano, J.↗
DOE OSTI2025

Cooper minima of atoms in a plasma environment

Recent efforts have extended the calculations of photon ionization and associated Cooper minima to atoms in a plasma environment simulated by screening the atomic potential. Furthermore, in this paper previously unrecognized features of bound electron photon excitations in screened atomic potentials are examined. First, the Cooper minima location as a function of photon energy is shown to be weakly dependent on the screening, which is explained by stationary perturbation theory. Second, the screening transfers transition probability from high to low photon energies relative to the isolated atom result.

Cooper minima↗
DOE OSTI2024

Quarkonium transport in weakly and strongly coupled plasmas

We report on progress in the nonperturbative understanding of quarkonium dynamics inside a thermal plasma. The time evolution of small-size quarkonium is governed by two-point correlation functions of chromoelectric fields dressed with an adjoint Wilson line, known in this context as generalized gluon distributions (GGDs). The GGDs have been calculated in both weakly and strongly coupled plasmas by using perturbative and holographic methods. Strikingly, the results of our calculations for a strongly coupled plasma indicate that the quarkonium dissociation and recombination rates vanish in the transport descriptions that assume quarkonium undergoes Markovian dynamics. However, this does not imply that the dynamics is trivial. As a starting point to explore the phenomenological consequences of the result at strong coupling, we show a calculation of the Y(1 S ) formation probability in time-dependent perturbation theory. This is a first step towards the development of a transport formalism that includes non-Markovian effects, which, depending on how close the as of yet undetermined nonperturbative QCD result of the GGDs is to the strongly coupled N = 4 SYM result, could very well dominate over the Markovian ones in quark-gluon plasma produced at RHIC and the LHC.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗