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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 361 records · Page 20
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

High temperature stability and transport characteristics of hydrogen in alumina via multiscale computation

Here, the impact of hydrogen charge states on the stability and transport characteristics of hydrogen interstitials in alumina polymorphs is evaluated by multiscale computational methods including density functional theory (DFT), ab initio molecular dynamics (AIMD) and machine learned force fields. Thermodynamic calculations show that the protonic H i +1 interstitial is the most stable defect species for most values of the electronic bandgap in both and amorphous alumina (Al 2 O 3 ). Further, active learned Gaussian approximation potentials (GAP) were developed using AIMD data to study temperature dependent long time proton diffusion in alumina. Diffusivity calculations from GAP-MD simulations are found to be comparable with of the AIMD data, while being ~340 times faster and scalable to larger systems. Comparisons with diffusivity values for other interstitial charge states (H i 0 and H i -1 ) and published experimental literature indicate that H i +1 diffusion is the likely mechanism of hydrogen transport. A good agreement is obtained between H i +1 diffusivity calculated in α-Al 2 O 3 from DFT: 5.05 10 -3 exp(-0.81 eV/k B /T) cm 2 /s and reported experiment: 9.7X10 -4 exp(-0.83 eV/k B /T) cm 2 /s. Computationally and experimentally calculated energy barriers (0.81 and 0.83 eV respectively) only differ by 2.5%. Similarly, the pre-exponential diffusion coefficients only differ by 0.5 orders of magnitude. Moreover, the diffusivity of H i +1 in amorphous Al 2 O 3 in the 1000–2000 K range is calculated to be 2.53X10 -2 exp(-0.89 eV/k B /T), just one order of magnitude higher than the corresponding value in α-Al 2 O 3 . This suggests that local structural disorder does not significantly affect the energy landscape and diffusion behavior of H i +1 in Al 2 O 3 . Overall, these results show promise for the application of alumina polymorphs as hydrogen permeation barriers.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

Development and assessment of hierarchical multi-reward reinforcement learning based potential for silicene with state-of-the-art models

We develop a new interatomic force field for Silicene, a 2D material with a buckled hexagonal lattice structure with high polymorphism. We introduce new parameterizations of a Tersoff model using a hierarchical multi-reward reinforcement learning (RL) methodology coupled with a continuous Monte Carlo Tree Search optimization. Our model significantly outperforms existing methods by enhancing the accuracy of predictions for the structural and thermodynamic properties of seven silicene polymorphs-including structure, energy, equation of state, elasticity, and phonon dispersion-when compared to established models. We further make a comprehensive comparison of the various models in predicting the mechanical and thermal properties of silicene. We trace the origin of the improved performance to the description of the angular dependence in the bond-order term, suggesting that modifying the angular terms in short-range models is essential to capture the structural diversity in low dimensional systems.

2D materials↗
NASA NTRS1981

Japanese Magsat Team. A: Crustal structure near Japan and its Antarctic Station. B: Electric currents and hydromagnetic waves in the ionosphere and the magnetosphere

Efforts continue in compiling tapes which contain vector and scalar data decimated at an interval of 0.5 sec, together with time and position data. A map of the total force field anomaly around Japan was developed which shows a negative magnetic anomaly in the Okhotsk Sea. Examination of vector residuals from the MGST model shows that the total force perturbation is almost ascribable to the perturbation parallel to the main geomagnetic field and that the contribution from the perturbation transverse to the main field to the total force perturbation is negligibly small. The influences of ionospheric current with equatorial electroject and of the magnetospheric field aligned current on the dawn-dusk asymmetry of daily geomagnetic variations are being considered. The total amount of electric current flowing through the plane of the Magsat orbit loop was calculated by direct application of Maxwell's equation. Results show that the total electric current is 1 to 5 ampheres, and the current direction is either sunward or antisunward.

Fukushima, N.↗
NASA NTRS1972

Space shuttle guidance, navigation and control equation document no. 4: Precision state and filter weighting matrix extrapolation

The Precision State and Filter Weighting Matrix Extrapolation Routine is described which provides the capability to extrapolate any spacecraft geocentric state vector either backwards or forwards in time through a force field consisting of the earth's primary central-force gravitational attraction and a superimposed perturbing acceleration. The routine also provides the capability of extrapolating the filter-weighting matrix along the precision trajectory. This matrix is a square root form of the error covariance matrix and contains statistical information relative to the accuracies of the state vectors and certain other optionally estimated quantities. The routine is a cooled algorithm for the numerical solution of modified forms of the basic differential equations which are satisfied by the geocentric state vector of the spacecraft's center of mass and by the filter-weighting matrix.

Robertson, W. M.↗
NASA NTRS1972

Precision state and filter weighting matrix extrapolation, revision 3

The matrix extrapolation routine presented is a coded algorithm for the numerical solution of modified forms of the basic differential equations which are satisfied by the geocentric state vector of a spacecraft's center of mass and by the filter-weighting matrix. The equations are described in detail and the various input and output variables designated. The capability is thus established to extrapolate any spacecraft's geocentric state vector, either backwards or forwards in time, through a force field consisting of the earth's primary central-force gravitational attraction, and a superimposed perturbing acceleration.

Robertson, W. M.↗
NASA NTRS1989

Linear force-free magnetic fields for solar extrapolation and interpretation

This paper discusses the interconnection of the various linear force-free magnetic field formulations, the specific phenomenological and topological parameters of these formulations, and their usefulness. Particularly, the limitations and usefulness of linear force-free fields are discussed. Specific field configurations are related to magnetographic interpretation. The relationship of the integral and Fourier procedures is shown explicitly. The physical interpretation of linear force-free fields is shown by analytic models and from the Marshall Space Flight Center solar vector magnetograms.

Gary, G. Allen↗
NASA NTRS1990

On the numerical computation of nonlinear force-free magnetic fields

An algorithm has been developed to extrapolate nonlinear force-free magnetic fields from the photosphere, given the proper boundary conditions. This paper presents the results of this work, describing the mathematical formalism that was developed, the numerical techniques employed, and comments on the stability criteria and accuracy developed for these numerical schemes. An analytical solution is used for a benchmark test; the results show that the computational accuracy for the case of a nonlinear force-free magnetic field was on the order of a few percent (less than 5 percent). This newly developed scheme was applied to analyze a solar vector magnetogram, and the results were compared with the results deduced from the classical potential field method. The comparison shows that additional physical features of the vector magnetogram were revealed in the nonlinear force-free case.

Wu, S. T.↗
NASA NTRS1980

On the resistive diffusion of force-free magnetic fields

Reid and Laing (1979) conjectured on the general behavior of resistive force-free magnetic fields in a slab model following a numerical study. However, the basic properties of resistive force-free magnetic fields had been established previously. Some results from the previous work are extended to show that the conjecture of Reid and Laing is incorrect. A general analytic treatment of the problem provides the correct physical properties that Reid and Laing were unable to deduce from their numerical solutions. A criticism is also given of the results presented in another numerical study treating cylindrical resistive force-free magnetic fields, by the same authors.

Low, B. C.↗
NASA NTRS1985

On the numerical computation of nonlinear force-free magnetic fields

An algorithm has been developed to extrapolate nonlinear force-free magnetic fields from a source surface, given the proper boundary conditions. The results of this work; describing the mathematical formalism that was developed, the numerical techniques employed, and the stability criteria developed for these numerical schemes are presented. An analytical solution is used for a test case; the results show that the computational accuracy for the case of a nonlinear force-free magnetic field was on the order of a few percent ( 5%).

Wu, S. T.↗
DOE OSTI2023

Gaussian approximation potentials for accurate thermal properties of two-dimensional materials

Two-dimensional materials (2DMs) continue to attract a lot of attention, particularly for their extreme flexibility and superior thermal properties. Molecular dynamics simulations are among the most powerful methods for computing these properties, but their reliability depends on the accuracy of interatomic interactions. While first principles approaches provide the most accurate description of interatomic forces, they are computationally expensive. In contrast, classical force fields are computationally efficient, but have limited accuracy in interatomic force description. Machine learning interatomic potentials, such as Gaussian Approximation Potentials, trained on density functional theory (DFT) calculations offer a compromise by providing both accurate estimation and computational efficiency. Here, in this work, we present a systematic procedure to develop Gaussian approximation potentials for selected 2DMs, graphene, buckled silicene, and h-XN (X = B, Al, and Ga, as binary compounds) structures. We validate our approach through calculations that require various levels of accuracy in interatomic interactions. The calculated phonon dispersion curves and lattice thermal conductivity, obtained through harmonic and anharmonic force constants (including fourth order) are in excellent agreement with DFT results. HIPHIVE calculations, in which the generated GAP potentials were used to compute higher-order force constants instead of DFT, demonstrated the first-principles level accuracy of the potentials for interatomic force description. Molecular dynamics simulations based on phonon density of states calculations, which agree closely with DFT-based calculations, also show the success of the generated potentials in high-temperature simulations.

2D Materials↗
DOE OSTI2024

Relativistic spin dynamics for vector mesons

We propose a relativistic theory for spin density matrices of vector mesons based on Kadanoff-Baym equations in the closed-time-path formalism. The theory puts the calculation of spin observables such as the spin density matrix element ρ 00 for vector mesons on a solid ground. Within the theory we formulate ρ 00 for ϕ mesons into a factorization form in separation of momentum and spacetime variables. We argue that the main contribution to ρ 00 at lower energies should be from the ϕ fields that can polarize the strange quark and antiquark in the same way as electromagnetic fields. The key observation is that there is correlation inside the ϕ meson wave function between the ϕ field that polarizes the strange quark and that polarizes the strange antiquark. This is reflected by the fact that the contributions to ρ 00 are all in squares of fields that are nonvanishing even if the fields may strongly fluctuate in spacetime. The fluctuation of strong force fields can be extracted from ρ 00 of unflavored vector mesons as links to fundamental properties of quantum chromodynamics. Published by the American Physical Society 2024

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS1990

Studies of the thermal and optical responses of H atoms in solid H2

It was the goal of this reserch project to model both the storage of energy in solid hydrogen in the form of atoms and the conversion of this stored energy into other forms of useful energy. The basic ideas of rocket propulsion originate in classical physics and they remain unchanged. To escape a strong gravitational field, the 'burn time' must be minimized but in negligible force fields, the burn time is unimportant and only the relative masses of rocket to fuel determine a specific exhaust velocity. It is in this latter case that low mass fuels such as hydrogen become very important. The burning of hydrogen in oxygen is a 'benchmark' fuel today providing a specific impulse of 400 seconds or better. More exotic fuels will be needed for many of the interesting explorations of the future but they still must have large energy releases per unit mass. It is in this context that propulsion based on hydrogen atom recombination receives attention and these studies will serve as engineering guides.

Gaines, James R.↗
NASA NTRS1998

Boreal Winter Predictions with the GEOS-2 GCM: The Role of Boundary Forcing and Initial Conditions

Ensembles of atmospheric General Circulation Model (GCM) seasonal forecasts and long-term simulations (1980-94) are analyzed to assess the controlling influences of boundary forcing and memory of the initial conditions. Both the forecasts and simulations are carried out with version 2 of the Goddard Earth Observing System (GEOS-2) GCM forced with observed sea surface temperatures (SSTs). While much of the focus is on the seasonal time scale (January- March) and the Pacific North American (PNA) region, we also present results for other regions, shorter time scales, and other known modes of variability in the northern hemisphere extratropics. Forecasts of indices of some of the key large-scale modes of variability show that there is considerable variability in skill between different regions of the Northern Hemisphere. The eastern North Atlantic region has the poorest long lead forecast skill showing no skill beyond about 10 days. Skillful seasonal forecasts are primarily confined to the wave-like ENSO response emanating from the tropical Pacific. In the Northern Hemisphere, this is associated with the well-known Pacific/North American (PNA) pattern. Memory of the initial conditions is the major factor leading to skillful extratropical forecasts of lead time less than one month, while SST forcing is the only factor at the seasonal time scale. SST forcing contributes to skillful forecasts at sub- seasonal time scales only over the PNA region. The GEOS-2 GCM produces average (1980-94) signal to noise ratios which are less than one everywhere in the extratropics, except for the subtropical Pacific where they approach 1.5. When confined to the ENSO years, the maximum signal to noise ratios occur in the PNA region where they exceed three. An assessment of the sampling distribution of the forecasts suggests the model's ENSO response is very likely too weak. These results show some sensitivity to the uncertainties in the estimates of the SST forcing fields. In the North Pacific region, the sensitivity to SST forcing manifests itself primarily as changes in the variability of the PNA response, underscoring the need for an ensemble approach to the seasonal prediction problem.

Chang, Yehui↗
DOE OSTI2025

Mediation of Colloidal Encounter Dynamics by Surface Roughness

Rigorous understanding on the self-assembly of colloidal nanocrystals is crucial to develop tailored nanostructured materials for energy storage, sensing, and optical fields. Despite extensive studies on the self-assembly, a mechanistic understanding of self-assembly under an external field still remains an ongoing challenge. Here, in this work, we used optical tweezers that impose an external attractive force field, resulting in the self-assembly of alpha-phase sodium yttrium fluoride nanocrystals. The dynamic force that is strongly dependent on the surface roughness of the nanocrystals is shown to be a decisive factor for a direct contact between the nanocrystals, manifested by the roughness-dependent hydrodynamic resistivity and Langevin dynamic simulations. Our study provides direct evidence that the role of dynamics is equally important in understanding the self-assembly, which has been rarely observed in the self-assembly in contrast with many studies on the equilibrium forces. These results may have further impact in other fields, such as having explanatory power for the probability of nonclassical crystal growth or the structure of viral spike proteins that affect the probability of viruses binding with cells.

Felsted, Robert G. [Univ. of Washington, Seattle, ↗
NASA NTRS1973

Resistive diffusion of force-free magnetic fields in a passive medium.

We consider the resistive diffusion of a force-free magnetic field in a tenuous compressible medium, which is free to move to accommodate the changing magnetic-field configuration. This process is nonlinear, contrary to the usual magnetic field diffusion in a fixed medium. We show that the force-free magnetic field may evolve slowly for an extended period of time, whereupon it abruptly develops steep gradients and passes into an explosive phase. We suggest that it is this process that sets the stage for the onset of solar flares.

Low, B. C.↗
DOE OSTI2021

Numerical calculation of the particle–fluid–particle stress in random arrays of fixed particles

Based on the nearest particle statistics [Zhang, J. Fluid Mech. 910, A16 (2021)], the phase interaction force in a multiphase flow is decomposed into a particle–mean-field force and the divergence of the particle–fluid–particle (PFP) stress. The PFP stress is proportional to the correlation product of the distance from a particle to its nearest neighbor and the force on the particle conditionally averaged on the nearest-neighbor location. In this work, a functional form of the stress is obtained corrected to the first order of the ratio between the interparticle distance and the macroscopic length scale of the flow. Particle-resolved numerical simulations are used to calculate the PFP stress in random arrays of fixed particles and to explore the physics represented by the stress. The numerical results show that the PFP stress is attractive along the direction of the flow and is repulsive in the directions perpendicular to the flow. In the flow regime simulated, this PFP stress can be considered as a macroscopic representation of the drafting–kissing–tumbling mechanism. Finally, the Reynolds stress for the fluid phase is also calculated and compared with the PFP stress.

42 ENGINEERING↗
NASA NTRS1983

Integrals of motion for the classical two-body problem with drag

Integrals of motion for the two-body problem with drag are obtained by operating on the second-order vector differential equation describing the motion. The force field consists of an inverse-square gravitational attraction and a drag force proportional to the velocity vector and inversely proportional to the square of the distance to the attracting center. The developed integrals are the analogs of the Keplerian scalar energy, the vector angular momentum, and the Laplace vector.

Jezewski, D. J.↗