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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 433 records · Page 24
All sourcesNASA NTRSDOE OSTI
NASA NTRSDate not supplied

Hierarchical Screening for Li-Based Solid Electrolytes Using Fast, Interpretable Machine-Learned Potentials

Li-based solid-state electrolyte materials enable safer, all-solid-state batteries but the computational search for candidates with favorable stability and Li-ion conductivity is challenging due to the size of the search space and the cost of evaluating transport properties with ab initio methods. The prohibitive cost of high-throughput screening with DFT has lead to the development of surrogate models using geometric analysis, empirical potentials, and descriptors for ionic transport. Here, I will discuss a hierarchical screening approach for identifying promising materials using a combination of density functional theory, bond-valence methods, and machine learning potentials generated with the Ultra-Fast Force Fields (UF3) framework. We show how the inexpensive bond-valence method can be used to guide the generation of training samples for machine learning, in addition to filtering candidates.

Materials discovery↗
NASA NTRS1981

Theory and tests of a thermal ion detector sensitive only at Near-normal incidence

Measurements of thermal ions are influenced by factors such as spacecraft potential, velocity, angle of attack, and sheath size. A theory is presented for the response of an instrument which accepts ions only within a small angle of incidence from normal. Although a more general theory is available and forms the basis of this one, the small angle restriction allows a simpler formulation which does not depend on sheath size. Furthermore, practical instruments are easily designed around this restriction. Laboratory tests verify that such instruments respond as expected and they illustrate how design details influence perturbations from the ideal response characteristics.

Robinson, J. W.↗
NASA NTRS1987

An approximate semi-analytical method for prediction of interlaminar shear stresses in an arbitrarily laminated thick plate

An approximate semianalytical method for determination of interlaminar shear stress distribution through the thickness of an arbitrarily laminated thick plate has been presented. The method is based on the assumptions of transverse inextensibility and layerwise constant shear angle theory (LCST) and utilizes an assumed quadratic displacement potential energy based finite element method (FEM). Centroid of the triangular surface has been proved from a rigorous mathematical point of view (Aubin-Nitsche theory), to be the point of exceptional accuracy for the interlaminar shear stresses. Numerical results indicate close agreement with the available three-dimensional elasticity theory solutions. A comparison between the present theory and that due to an assumed stress hybrid FEM suggest that the (normal) traction-free-edge condition is not satisfied in the latter approach. Furthermore, the present paper is the first to present the results for interlaminar shear stresses in a two-layer thick square plate of balanced unsymmetric angle-ply construction. A comparison with the recently proposed Equilibrium Method (EM) indicates the superiority of the present method, because the latter assures faster convergence as well as simultaneous vanishing of the transverse shear stresses on both of the exposed surfaces of the laminate. Superiority of the present method over the EM, in the case of a symmetric laminate, is limited to faster convergence alone. It has also been demonstrated that the combination of the present method and the reduced (quadratic order) numerical integration scheme yields convergence of the interlaminar shear stresses almost as rapidly as that of the nodal displacements, in the case of a thin plate.

Chaudhuri, Reaz A.↗
NASA NTRS1990

Interaction of H2 with simple metal surfaces - A model based on the anisotropic effective medium theory

Calculations are presented for the interaction of H2 with surfaces of Cu, Ag, Au and Al. The repulsive part of the potential is evaluated using the results of anisotropic effective medium theory (AEMT) while the attractive part is calculated from anisotropic damped dipole-dipole and damped dipole-quadrupole interactions. The model does not have any fitting parameters and its predictions are in excellent agreement with the available experimental data. The anisotropy of H2 is included in the model but our results show that this effect is very small.

Karimi, M.↗
NASA NTRS1985

Observations, theoretical ideas and modeling of turbulent flows: Past, present and future

Turbulence was analyzed in a historical context featuring the interactions between observations, theoretical ideas, and modeling within three successive movements. These are identified as predominantly statistical, structural and deterministic. The statistical movement is criticized for its failure to deal with the structural elements observed in turbulent flows. The structural movement is criticized for its failure to embody observed structural elements within a formal theory. The deterministic movement is described as having the potential of overcoming these deficiencies by allowing structural elements to exhibit chaotic behavior that is nevertheless embodied within a theory. Four major ideas of this movement are described: bifurcation theory, strange attractors, fractals, and the renormalization group. A framework for the future study of turbulent flows is proposed, based on the premises of the deterministic movement.

Chapman, G. T.↗
NASA NTRS1985

Plant canopy specular reflectance model

A model is derived for the amount of light specularly reflected and polarized by a plant canopy. The model is based on the morphological and phenological characteristics of the canopy and upon the Fresnel equations of optics. The theory demonstrates that the specular reflectance of the plant canopy is a function of the angle of incidence and potentially contains information to help discriminate between species. The theory relates the specular reflectance to botanical condition of the canopy - to factors such as development stage, plant vigor, and leaf area index (LAI).

Vanderbilt, V. C.↗
NASA NTRS1984

Microscopic optical potential analyses of carbon-carbon elastic scattering

Utilizing eikonal phase shifts determined from a microscopic double-folding optical potential, marked improvement in the agreement between theory and experiment, for elastic carbon-carbon scattering between 200 and 300 MeV, is obtained when only those values for the nucleon-nucleon slope parameter, appropriate for diffractive scattering, are used. The appropriateness of the perturbative eikonal expansion is discussed by comparison with recent results, obtained for the same potentials, using a more exact complex Wentzell-Kramers-Brillouin (WKB) formalism.

Bidasaria, H. B.↗
NASA NTRS1981

Fluid model of plasma outside a hollow cathode neutralizer

The present study analyzes the capability of a fluid model of electron transport to explain observed properties of the external plasma of a hollow cathode neutralizer used to neutralize beams emerging from ion thrusters. Calculations reported here show that when the effective collision frequency in such a model is near the plasma frequency, the resulting electric potential and electron temperature variations are in qualitative agreement with values measured in the plume mode of the hollow cathode. Both theory and experiment show strong variations of temperature and potential within a few centimeters of the cathode orifice.

Parks, D. E.↗
NASA NTRS1992

Equilibrium properties of transition-metal ion-argon clusters via simulated annealing

The geometrical structures of M(+) (Ar)n ions, with n = 1-14, have been studied by the minimization of a many-body potential surface with a simulated annealing procedure. The minimization method is justified for finite systems through the use of an information theory approach. It is carried out for eight potential-energy surfaces constructed with two- and three-body terms parametrized from experimental data and ab initio results. The potentials should be representative of clusters of argon atoms with first-row transition-metal monocations of varying size. The calculated geometries for M(+) = Co(+) and V(+) possess radial shells with small (ca. 4-8) first-shell coordination number. The inclusion of an ion-induced-dipole-ion-induced-dipole interaction between argon atoms raises the energy and generally lowers the symmetry of the cluster by promoting incomplete shell closure. Rotational constants as well as electric dipole and quadrupole moments are quoted for the Co(+) (Ar)n and V(+) (Ar)n predicted structures.

Asher, Robert L.↗
NASA NTRS2004

Effect of anharmonicity of interatomic potential on strain distribution in semiconductor nanostructures

Experiments and theory have shown that the energy spectrum of nanostructures is extremely sensitive to the built-in strain. Knowledge of the strain distribution is therefore Experiments and theory have shown that the energy spectrum of nanostructures is extremely sensitive to the built-in strain. Knowledge of the strain distribution is therefore of utmost importance for the design of optical devices with prescribed light emission spectrum.

nanostructures↗
NASA NTRSDate not supplied

A Machine Learning-Derived Atomistic Potential for Y2Si2O7

Incorporation of SiC/SiC ceramic matrix composite (CMC) hot section components into aircraft engines promises to increase efficiency and safety. However, SiC/SiC CMCs are subject to water vapor-induced oxidation and recession at the high temperatures of engine operation, and thus environmental barrier coatings (EBCs) are required to reduce this degradation and enable their widespread adoption. An understanding of EBCs failure mechanisms, including thermochemical and thermomechanical mechanisms, is essential as coating degradation leads to reduced CMC component service life. Computational modeling approaches can provide insight into EBC material properties important for coating design. However, density functional theory (DFT) is computationally expensive and atomistic potentials are lacking for materials of interest. In this work, we utilize a machine learning approach and DFT training data to parameterize atomistic potentials for two candidate EBC materials, Y2Si2O7 and Yb2Si2O7. These potentials enable near DFT-accurate calculations of thermodynamic and thermomechanical properties essential to EBC design.

Cameron J Bodenschatz↗
NASA NTRS1988

Acoustically excited heated jets. 1: Internal excitation

The effects of relatively strong upstream acoustic excitation on the mixing of heated jets with the surrounding air are investigated. To determine the extent of the available information on experiments and theories dealing with acoustically excited heated jets, an extensive literature survey was carried out. The experimental program consisted of flow visualization and flowfield velocity and temperature measurements for a broad range of jet operating and flow excitation conditions. A 50.8-mm-diam nozzle was used for this purpose. Parallel to the experimental study, an existing theoretical model of excited jets was refined to include the region downstream of the jet potential core. Excellent agreement was found between theory and experiment in moderately heated jets. However, the theory has not yet been confirmed for highly heated jets. It was found that the sensitivity of heated jets to upstream acoustic excitation varies strongly with the jet operating conditions and that the threshold excitation level increases with increasing jet temperature. Furthermore, the preferential Strouhal number is found not to change significantly with a change of the jet operating conditions. Finally, the effects of the nozzle exit boundary layer thickness appear to be similar for both heated and unheated jets at low Mach numbers.

Lepicovsky, J.↗
NASA NTRS1994

Three-dimensional numerical simulation of current collection by a probe in a magnetized plasma

A three-dimensional numerical model for current collection in a magnetized plasma is reported. The model is based on an electrostatic particle-in-cell code. The model yields self-consistent sheath structure including distributions of plasma and the electric potential around the body and the collection of electrons. The analytical theory of current collection by a body in a magnetized plasma yields an upper bound for the collected current determined by the conservation of energy and canonical angular momentum. The theory shows that the collected charged particles come from a cylindrical volume aligned with the magnetic shadow of the body; the maximum radius r(sub o) of this volume is determined by the body size, body potential, and the ambient magnetic field. This theory does not deal with the sheath structure around the body. The condition for the actual current to approach the upper-bound value has been a matter of debate. Our simulations reveal when and why the collected current becomes equal to its upper-bound value. Sheath size in the radial direction perpendicular to the axial ambient magnetic field is determined by the current-limiting radius r(sub o). Our simulation yields time-average current in good agreement with its upper bound. This feature of the current collection is explained as follows: Once electrons enter the sheath, some of them are freely accelerated perpendicular to the magnetic field because they are demagnetized by the large gradients in the perpendicular electric fields. Simulations show a large perpendicular acceleration, producing perpendicular energy as large as that determined by the potential on the body, especially in the region where perpendicular electric fields (E perpendicular) are the strongest. An analysis shows that the demagnetization of electrons occurs above a threshold potential on the body. This threshold condition follows from the breakdown of the adiabaticity of the electron dynamics inside the sheath.

Singh, Nagendra↗
NASA NTRS1985

Calculation of pressure-broadened linewidths for CO in Ar

Calculations of the pressure-broadening cross sections of CO in Ar have been made within the infinite-order sudden (IOS) and coupled states (CS) quantum scattering approximations. Two intermolecular potentials were used, a pairwise additive atom-atom potential which has been employed previously in semiclassical (modified Anderson theory) studies of this system and one calculated ab initio within an electron gas formalism. Predictions from the two potentials generally agree within about 25 percent and bracket experimental values (except for some recent high temperature data obtained in shock tube experiments). The CS approximation appears to be quite accurate although computationally expensive. The much cheaper IOS approximation is accurate for the J = 0-1 line but does not properly predict the dependence on line number. The quantum results are also compared with earlier semiclassical values.

Green, S.↗
NASA NTRS1950

Linearized compressible-flow theory for sonic flight speeds

The partial differential equation for the perturbation velocity potential is examined for free-stream Mach numbers close to and equal to one. It is found that, under the assumptions of linearized theory, solutions can be found consistent with the theory for lifting-surface problems both in stationary three-dimensional flow and in unsteady two-dimensional flow. Several examples are solved including a three dimensional swept-back wing and two dimensional harmonically-oscillating wing, both for a free stream Mach number equal to one. Momentum relations for the evaluation of wave and vortex drag are also discussed. (author)

Heaslet, Max A↗
NASA NTRS1972

Vertical gradients in the theory of radio aurora.

Study of vertical density gradients as a potential source of irregularities responsible for radio aurorae and as a possible cause that might modify the aspect sensitivity of radio-auroral reflections coming from two-stream instability irregularities. Both of these effects are examined in a single calculation which incorporates vertical gradients into the two-stream instability theory of Farley (1963).

Moorcroft, D. R.↗
NASA NTRS2012

Design of a Laboratory Hall Thruster with Magnetically Shielded Channel Walls, Phase III: Comparison of Theory with Experiment

A proof-of-principle effort to demonstrate a technique by which erosion of the acceleration channel in Hall thrusters of the magnetic-layer type can be eliminated has been completed. The first principles of the technique, now known as "magnetic shielding," were derived based on the findings of numerical simulations in 2-D axisymmetric geometry. The simulations, in turn, guided the modification of an existing 6-kW laboratory Hall thruster. This magnetically shielded (MS) thruster was then built and tested. Because neither theory nor experiment alone can validate fully the first principles of the technique, the objective of the 2-yr effort was twofold: (1) to demonstrate in the laboratory that the erosion rates can be reduced by >order of magnitude, and (2) to demonstrate that the near-wall plasma properties can be altered according to the theoretical predictions. This paper concludes the demonstration of magnetic shielding by reporting on a wide range of comparisons between results from numerical simulations and laboratory diagnostics. Collectively, we find that the comparisons validate the theory. Near the walls of the MS thruster, theory and experiment agree: (1) the plasma potential has been sustained at values near the discharge voltage, and (2) the electron temperature has been lowered by at least 2.5-3 times compared to the unshielded (US) thruster. Also, based on carbon deposition measurements, the erosion rates at the inner and outer walls of the MS thruster are found to be lower by at least 2300 and 1875 times, respectively. Erosion was so low along these walls that the rates were below the resolution of the profilometer. Using a sputtering yield model with an energy threshold of 25 V, the simulations predict a reduction of ~600 at the MS inner wall. At the outer wall ion energies are computed to be below 25 V, for which case we set the erosion to zero in the simulations. When a 50-V threshold is used the computed ion energies are below the threshold at both sides of the channel. Uncertainties, sensitivities and differences between theory and experiment are also discussed.

plasma simulations↗