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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 289 records · Page 16
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Substrate-Mediated Evaporation and Stochastic Evolution of Supported Au Nanoparticles

Here, we use in situ transmission electron microscopy with automated tracking to study supported gold nanoparticles (NPs) during high-temperature vacuum annealing. The average mass loss per NP is governed by a flat, nearly size-independent substrate-mediated evaporation profile. On top of this mean shrinkage, individual NPs show significant fluctuations in apparent growth or shrinkage, and NP volume follows a random-walk-like trajectory. To rationalize both the ensemble-mean behavior and the particle-resolved variability, we develop a self-consistent theory that couples substrate-mediated evaporation to collective 2D Ostwald-type mass exchange through a shared adatom field, described in terms of a renormalized screening length and background concentration. In the experimentally relevant regime, the theory predicts an approximately size-independent mean shrinkage rate and clarifies how net mass loss suppresses classical coarsening. Superimposed on this deterministic drift, we quantify stochastic volume trajectories and capture their fluctuation spectrum with a minimal Langevin description consistent with intermittent adatom attachment and detachment events. In addition, we characterize the lateral diffusive motion of NPs, which is responsible for their coalescence. Altogether, our results highlight that stochasticity is intrinsic at the nanoscale and that predicting the evolution of supported NPs at early and intermediate times requires a unified framework combining substrate-mediated evaporation, collective mass exchange, and stochastic fluctuations.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2024

HDBind: encoding of molecular structure with hyperdimensional binary representations

Traditional methods for identifying “hit” molecules from a large collection of potential drug-like candidates rely on biophysical theory to compute approximations to the Gibbs free energy of the binding interaction between the drug and its protein target. These approaches have a significant limitation in that they require exceptional computing capabilities for even relatively small collections of molecules. Increasingly large and complex state-of-the-art deep learning approaches have gained popularity with the promise to improve the productivity of drug design, notorious for its numerous failures. However, as deep learning models increase in their size and complexity, their acceleration at the hardware level becomes more challenging. Hyperdimensional Computing (HDC) has recently gained attention in the computer hardware community due to its algorithmic simplicity relative to deep learning approaches. The HDC learning paradigm, which represents data with high-dimension binary vectors, allows the use of low-precision binary vector arithmetic to create models of the data that can be learned without the need for the gradient-based optimization required in many conventional machine learning and deep learning methods. This algorithmic simplicity allows for acceleration in hardware that has been previously demonstrated in a range of application areas (computer vision, bioinformatics, mass spectrometery, remote sensing, edge devices, etc.). To the best of our knowledge, our work is the first to consider HDC for the task of fast and efficient screening of modern drug-like compound libraries. We also propose the first HDC graph-based encoding methods for molecular data, demonstrating consistent and substantial improvement over previous work. We compare our approaches to alternative approaches on the well-studied MoleculeNet dataset and the recently proposed LIT-PCBA dataset derived from high quality PubChem assays. We demonstrate our methods on multiple target hardware platforms, including Graphics Processing Units (GPUs) and Field Programmable Gate Arrays (FPGAs), showing at least an order of magnitude improvement in energy efficiency versus even our smallest neural network baseline model with a single hidden layer. Our work thus motivates further investigation into molecular representation learning to develop ultra-efficient pre-screening tools. We make our code publicly available at https://github.com/LLNL/hdbind.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

On finite-dimensional smoothed-particle Hamiltonian reductions of the Vlasov equation

The inclusion of spatial smoothing in finite-dimensional particle-based Hamiltonian reductions of the Vlasov equation and related models is considered. Here, this work investigates the underlying Hamiltonian structure of such smoothed particle-based methods for Hamiltonian systems and the small-scale regularization such methods implicitly make in approximating the continuum theory. In the context of the Vlasov–Poisson equation and other mean-field Lie–Poisson systems, of which Vlasov–Poisson is a special case, smoothing amounts to a convolutive regularization of the Hamiltonian. This regularization may be interpreted as a change of the inner product structure used to identify the dual space in the Lie–Poisson Hamiltonian formulation. In particular, the shape function used for spatial smoothing may be identified as the kernel function of a reproducing kernel Hilbert space whose inner product is used to define the Lie–Poisson Hamiltonian structure. It is likewise possible to introduce smoothing in the Vlasov–Maxwell system, but in this case the Poisson bracket must be modified rather than the Hamiltonian. The smoothing applied to the Vlasov–Maxwell system is incorporated by inserting smoothing in the map from canonical to kinematic coordinates. In the filtered system, the Lorentz force law and the current, the two terms coupling the Vlasov equation with Maxwell’s equations, are spatially smoothed.

Hamiltonian mechanics↗
DOE OSTI2024

Simulation and measurement of beam-induced heating of ceramic vacuum chambers

In this article, we summarize recent theoretical and experimental studies of the impedance and beam-induced heating of titanium-coated ceramic vacuum chambers used in the NSLS-II injection kickers. The impedance was calculated using the field matching theory assuming planar approximation and compared with the mpedanceake2 code. For the coating thickness of a few microns, we demonstrated that the beam-induced power is dissipated in the titanium coating and that the longitudinally averaged two-dimensional power density is approximated by an analytical expression, thus allowing the use of a simplified model of the power density as input for the code to simulate the temperature distribution with realistic nonuniform thickness of the Ti coating. For a few values of the NSLS-II beam current, we measured the beam-induced heating of two ceramic chambers using thermal sensors installed along the chamber and compared the measurement results with the simulations. Published by the American Physical Society 2024

36 MATERIALS SCIENCE↗
DOE OSTI2025

Second harmonic generation in topological insulators under quantizing magnetic fields

We theoretically investigate the second harmonic generation (SHG) of topological insulator surface states in a perpendicular magnetic field. Our theory is based on the microscopic expression of the second-order magneto-optical conductivity developed from the density matrix formalism, taking into account hexagonal warping effects on the surface states' band structure. Using numerically exact Landau-level energies and wave functions including hexagonal warping, we calculate the spectrum of SHG conductivities under normal incidence for different values of magnetic field and chemical potential. The imaginary parts of the SHG conductivities show prominent resonant peaks corresponding to one-photon and two-photon inter-Landau-level transitions. Treating the hexagonal warping term perturbatively, these transitions are clarified analytically within a perturbation theory from which approximate selection rules for the allowable optical transitions for SHG are determined. Furthermore, our results show extremely high SHG susceptibility that is easily tunable by magnetic field and doping level for topological surface states in the far-infrared regime, exceeding that of many conventional nonlinear materials. This work highlights the key role of hexagonal warping effects in generating second-order optical responses and provides insights into the nonlinear magneto-optical properties of the topological insulators.

Landau levels↗
NASA NTRS1971

Radar studies of the equatorial electrojet at three frequencies.

Radar measurements at 16.25, 49.92, and 146.25 MHz of plasma irregularities in the equatorial electrojet were carried out with the objective to investigate the dependence upon wavelength of the properties of the type I and type II irregularities and to see to what extent this dependence is consistent with present theoretical ideas. The equipment and experimental procedure employed is discussed in detail, and the data obtained are analyzed. The following conclusions have been drawn: the Doppler velocity of the type I echoes corresponds to the acoustic velocity rather than the electron streaming velocity; the acoustic velocity varies with wavelength in at least approximate agreement with theory; and the type II irregularities are probably not excited directly, but rather result from nonlinear interactions among larger irregularities.

Balsley, B. B.↗
NASA NTRS1973

Comparison of finite-difference schemes for analysis of shells of revolution

Several finite difference schemes are applied to the stress and free vibration analysis of homogeneous isotropic and layered orthotropic shells of revolution. The study is based on a form of the Sanders-Budiansky first-approximation linear shell theory modified such that the effects of shear deformation and rotary inertia are included. A Fourier approach is used in which all the shell stress resultants and displacements are expanded in a Fourier series in the circumferential direction, and the governing equations reduce to ordinary differential equations in the meridional direction. While primary attention is given to finite difference schemes used in conjunction with first order differential equation formulation, comparison is made with finite difference schemes used with other formulations. These finite difference discretization models are compared with respect to simplicity of application, convergence characteristics, and computational efficiency. Numerical studies are presented for the effects of variations in shell geometry and lamination parameters on the accuracy and convergence of the solutions obtained by the different finite difference schemes. On the basis of the present study it is shown that the mixed finite difference scheme based on the first order differential equation formulation and two interlacing grids for the different fundamental unknowns combines a number of advantages over other finite difference schemes previously reported in the literature.

Noor, A. K.↗
NASA NTRS1976

Scattering by spheres with nonisotropic refractive indices

Experimental scattering results using a microwave analog technique are described. Artificially constructed axially symmetric spheres with a graphite-like fine-layered composite structure and anisotropic refractive indices were employed to aid high-precision measurements of forward scattering under stable conditions (temperature, physical dimensions, electronic conditions) and to facilitate studies of the extinction and polarization of light by graphite particles in interstellar space. A theoretical approximation utilizing Mie theory for spheres with suitable orientation-dependent refractive indices is applied to account for changes in the complex forward-scattering amplitudes and phase in response to target orientation. The methods are extended to the full range of scattering angles, from the forward direction continuously to about 165 deg and at 180 deg. Agreement between experiment and prediction is close when the symmetry axis is parallel to the polarization.

Wang, R. T.↗
NASA NTRS1977

Assessment of existing analytic methods for prediction of high angle-of-attack loads on delta wings at supersonic speeds

An assessment of the applicability of four loading prediction methods to high angle-of-attack conditions for simplified wing-body configurations is provided. The methods are: The tangent wedge approximation, the linear theory methods of Middleton and Woodward, and a shock-fitting finite-difference technique. Estimates obtained by these methods were compared with experimental pressure data on delta wings to examine the effects of Mach number, camber, sweep angle, and angle of attack. Results indicate that all of the methods provided reasonable estimates at moderate angles of attack. At these moderate angles of attack, the methods of Middleton and Woodward provided good estimates at Mach numbers higher than those usually associated with linear theory. Only the finite-difference method provided reasonable load estimates at high angles of attack.

Landrum, E. J.↗
NASA NTRS1981

Solution of complex nonlinear problems by a generalized application of the method of base and comparison solutions with applications to aerodynamics problems

A theory for obtaining approximate solutions to nonlinear problems whose exact solutions require the use of large computational procedures is described. The technique represents in some respects a generalization of the method of base and comparison solutions for flows depending on a parameter. For the generalized problem, the input variable is no longer a parameter but a function that is incremented over its entire domain. After performing calculations for a base configuration and a small number of variations of it, solutions for a large class of configurations can be obtained by forming linear combinations of the solution increments. For a restricted class of problems, approximate solutions can be obtained for general variations of a base configuration by using a function-space derivative estimate obtained from a base solution and a single variation.

Barger, R. L.↗
NASA NTRS1981

Some experiences with active control of aeroelastic response

Flight and wind tunnel tests were conducted and multidiscipline computer programs were developed as part of investigations of active control technology conducted at the NASA Langley Research Center. Unsteady aerodynamics approximation, optimal control theory, optimal controller design, and the Delta wing and DC-10 models are described. The drones for aerodynamics and structural testing (DAST program) for evaluating procedures for aerodynamic loads prediction and the design of active control systems on wings with significant aeroelastic effects is described as well as the DAST model used in the wind tunnel tests.

Newsom, J. R.↗
NASA NTRS1982

An electrostatic parabolic density drift instability

Assuming a uniform magnetic field and using the local approximation, the Vlassov theory for an electrostatic instability driven by a parabolic density gradient is considered. It is found that the instability grows only in the case of a sufficiently large, positive second derivative of the density. Linear growth rate parametric dependences are given, in addition to weakly nonlinear calculations on wave-particle transport due to this instability.

Gary, S. P.↗
NASA NTRS1984

Discrete Random Media Techniques for Microwave Modeling of Vegetated Terrain

Microwave remote sensing of agricultural crops and forested regions is studied. Long term goals of the research involve modeling vegetation so that radar signatures can be used to infer the parameters which characterize the vegetation and underlying ground. Vegetation is modeled by discrete scatterers viz, leaves, stems, branches and trunks. These are replaced by glossy dielectric discs and cylinders. Rough surfaces are represented by their mean and spectral characteristics. Average scattered power is then calculated by employing discrete random media methodology such as the distorted Born approximation or transport theory. Both coherent and incoherent multiple scattering techniques are explored. Once direct methods are developed, inversion techniques can be investigated.

Lang, R. H.↗
NASA NTRS1985

Analysis of spectral operators in one-dimensional domains

Results are proven concerning certain projection operators on the space of all polynomials of degree less than or equal to N with respect to a class of one-dimensional weighted Sobolev spaces. The results are useful in the theory of the approximation of partial differential equations with spectral methods.

Maday, Y.↗
NASA NTRS1985

Ablation of Galileo Probe heat-shield models in a ballistic range

Several 1/24-scale models of the Galileo Probe made of carbon-phenolic materials were flown in a ballistic range to test their ablation characteristics. Mostly radiative or all-convective heating environments were produced by using argon or air as the test gas, respectively, to simulate the Jovian entry heating environments. The experimental results were compared with the theoretical predictions made using the computer codes of radiating shock layer environment (RASLE) and charring materials ablation (CMA). The experimental data obtained in argon agreed approximately with the theoretical predictions. The data for air agreed approximately with the theory when turbulence and surface roughness effects were accounted for. The data imply that the Galileo Probe heat shield was adequately designed.

Park, C.↗
NASA NTRS1985

The zero-frequency ion ring instability

The electrostatic zero-frequency ion ring instability with wave vector perpendicular to a uniform magnetic field B is examined through linear and second-order theory as well as by computer simulation. In the simulation ions are taken as magnetized particles; the electrons are described as a massless fluid subject to E x B motion. Saturation of the instability is primarily due to broadening of the ion ring distribution. A second-order theory provides an approximate criterion for the saturation amplitude, as does a simple trapping argument. Thus, for the simulation presented here, both quasi-linear and trapping effects contribute to saturation.

Gary, S. P.↗
NASA NTRS1985

Deformation and failure of transversely loaded composite plates

Quasi-isotropic graphite/epoxy clamped circular plates were loaded under control point loading. Deflections and strains at various locations were monitored up to failure. Various damage mechanisms, such as intralaminar matrix cracking, delaminations and fiber breaks, are correlated with the strain records. The damage at various stages of deformation was characterized by means of X-radiography. Results are compared with an approximate isotropic plate theory.

Daniel, I. M.↗