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NASA NTRS1993

Transition operators in electromagnetic-wave diffraction theory. II - Applications to optics

The theory developed by Hahne (1992) for the diffraction of time-harmonic electromagnetic waves from fixed obstacles is briefly summarized and extended. Applications of the theory are considered which comprise, first, a spherical harmonic expansion of the so-called radiation impedance operator in the theory, for a spherical surface, and second, a reconsideration of familiar short-wavelength approximation from the new standpoint, including a derivation of the so-called physical optics method on the basis of quasi-planar approximation to the radiation impedance operator, augmented by the method of stationary phase. The latter includes a rederivation of the geometrical optics approximation for the complete Green's function for the electromagnetic field in the presence of a smooth- and a convex-surfaced perfectly electrically conductive obstacle.

Hahne, G. E.↗

NASA NTRSDate not supplied

Parallelized Quadrupole Simulations of Thermographic Responses of Composites

Thermography has been shown to be a viable technique for inspection of composites. Model inversion of the thermography data requires a fast method for performing the forward problem. Viable numerical methods for the thermal response forward problem are finite element, finite difference and the quadrupole method. Normally both the finite element and finite difference methods solve for the thermal response in the time domain which limits one’s ability to increase the speed of the simulation by parallelization. In contrast, the quadrupole method solves for the Laplace transform of the thermal response. One of the features of the Laplace transform methodology is the solution at any discrete time is independent of the solution at all other times. Therefore, it is easy to separate into a set of independent calculations with each of the times of interest being performed in parallel. Additionally, the numeric inversion of the Laplace transform typically involves numerically solving for the Laplace transform at multiple Laplace frequencies. Each of those solutions are also independent of solutions at other frequencies and can be calculated in parallel. By parallelization of this method, it is possible to perform the simulations of three-dimensional configurations in seconds. When the input stimulus for thermal response is a delta function heat flux (a reasonable approximation for flash heating), the thermal response is smooth. For this case, it is possible to accurately estimate the thermal response at any time within a given time interval from a set of simulations separated by exponentially increasing time steps. From these simulations, it is possible to accurately interpolate to find the response at intermediate times by a spline interpolation of the logarithm of time versus logarithm of temperature. The thermal response with exponential time stepping is shown to produce values for the thermal response which are within 1% of values within the time interval. The simulations are compared to finite element simulations of the same inspection configurations. The simulations are also compared to the thermographic measurements on composites where shape and depth of the delaminations are obtained from other inspection methods.

Thermography↗

NASA NTRSDate not supplied

Parallelized Quadrupole Simulations of Thermographic Responses of Composites

Thermography↗

NASA NTRS2001

Inexpensive Method for Growing Unidirectional Oriented Materials Using Friction-Transferred Poly(tetrafluoroethylene) Substrates

In recent years, there has been an increasing interest in properties of unidirectional materials grown on highly oriented polymer surfaces such as the poly(tetrafluoroethylene) (PTFE) films coated onto smooth glass surfaces. In this technique, a thin PTFE film is deposited by sliding or rubbing a Teflon bar over a heated glass surface at a specific temperature. Depending on the pressure, temperature and sliding rate the thickness of deposited layers can be varied from 30 A to 150 A. The PTFE-coated substrate is simple yet surprising versatile for oriented growth of many organic, inorganic and polymer. The significant aspect of PTFE films is their unusual ability to molecularly align a wide variety of materials grown onto them from solution, melt or vapor phase deposition, at temperature below the melting point of PTFE (approx. 340 C). The PTFE structure may be derived, in part, from the multitude of ridges forming in the film and these ridges can presumably provide effective nucleation sites to induce the unidirectional growth of variety of materials. Electron diffraction studies of these films revealed that the PTFE macromolecules are oriented parallel to each other along the sliding direction. Direct observation of the film thickness, molecular structure and individual fluorine atoms from these highly oriented films were achieved using atomic force microscopy (AFM). In this paper, we also report the first direct observation of individual fluorine atoms, and the measurement of the fluorine-helix and carbon-helix radii to be 1.70 A and 0.54 A, respectively.

Lee, Jonathan A.↗

DOE OSTI2021

A Scalable Gradient Free Method for Bayesian Experimental Design with Implicit Models

Bayesian experimental design (BED) is to answer the question that how to choose designs that maximize the information gathering. For implicit models, where the likelihood is intractable but sampling is possible, conventional BED methods have difficulties in efficiently estimating the posterior distribution and maximizing the mutual information (MI) between data and parameters. Recent work proposed the use of gradient ascent to maximize a lower bound on MI to deal with these issues. However, the approach requires a sampling path to compute the pathwise gradient of the MI lower bound with respect to the design variables, and such a pathwise gradient is usually inaccessible for implicit models. In this paper, we propose a novel approach that leverages recent advances in stochastic approximate gradient ascent incorporated with a smoothed variational MI estimator for efficient and robust BED. Without the necessity of pathwise gradients, our approach allows the design process to be achieved through a unified procedure with an approximate gradient for implicit models. Several experiments show that our approach outperforms baseline methods, and significantly improves the scalability of BED in high-dimensional problems.

Zhang, Jiaxin↗

DOE OSTI2025

Applications of the modified Hulthén-Kohn method for bound and scattering states

We adapt the Hulthén–Kohn method suggested by Efros [Phys. Rev. C 99, 034620 (2019)] for calculating various observables in the continuum and discrete spectrum using two-body interactions in single- and coupled channel systems. We explore the convergence of phase shifts and wave functions as well as the location of S-matrix poles which enables obtaining both resonance and bound state parameters. We find that employing a harmonic oscillator basis, together with an interaction smoothing scheme introduced by Gyarmati et al. [Nucl. Phys. A 326, 119 (1979)], and adopting approximate bound-state solutions for the short-range components of basis wave functions lead to good convergence even with restricted oscillator quanta accessible for modern no-core shell model codes. The adapted Efros method will facilitate ab initio many-body nuclear structure applications.

Nuclear reactions↗

DOE OSTI2024

Comparison of machine learning and electrical resistivity arrays to inverse modeling for locating and characterizing subsurface targets

Here, this study evaluates the performance of multiple machine learning (ML) algorithms and electrical resistivity (ER) arrays for inversion with comparison to a conventional Gauss-Newton numerical inversion method. Four different ML models and four arrays were used for the estimation of only six variables for locating and characterizing hypothetical subsurface targets. The combination of dipole-dipole with Multilayer Perceptron Neural Network (MLP-NN) had the highest accuracy. Evaluation showed that both MLP-NN and Gauss-Newton methods performed well for estimating the matrix resistivity while target resistivity accuracy was lower, and MLP-NN produced sharper contrast at target boundaries for the field and hypothetical data. Both methods exhibited comparable target characterization performance, whereas MLP-NN had increased accuracy compared to Gauss-Newton in prediction of target width and height, which was attributed to numerical smoothing present in the Gauss-Newton approach. MLP-NN was also applied to a field dataset acquired at U.S. DOE Hanford site.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS1984

Estimating location parameters in a mixture

The problem of estimating the parameters in a finite mixture is considered. The approach is based on an integral equation formulation of the form h sub t (x) = integral (limits b and a) f(x-y) g sut t (y)dy where h sub t is a smoothed version of h and g sub t is a prior function that tends to be concentrated on the translation values. A solution for g sub t that uses the method of regularization and one based on a posterior operator approach is considered. Numerical simulations are presented to bring out some of the estimation and numerical problems of these approaches.

Heydorn, R. P.↗

NASA NTRS1992

Multiblock grid generation for jet engine configurations

The goal was to create methods for generating grids with minimal human intervention that are applicable to a wide range of problems and compatible with existing numerical methods and with existing and proposed computers. The following topics that are related to multiblock grid generation are briefly covered in viewgraph form: finding a domain decomposition, dimensioning grids, grid smoothing, manipulating grids and decompositions, and some specializations for jet engine configurations.

Stewart, Mark E. M.↗

NASA NTRS1994

Velocity distributions among colliding asteroids

The probability distribution for impact velocities between two given asteroids is wide, non-Gaussian, and often contains spikes according to our new method of analysis in which each possible orbital geometry for collision is weighted according to its probability. An average value would give a good representation only if the distribution were smooth and narrow. Therefore, the complete velocity distribution we obtain for various asteroid populations differs significantly from published histograms of average velocities. For all pairs among the 682 asteroids in the main-belt with D greater than 50 km, we find that our computed velocity distribution is much wider than previously computed histograms of average velocities. In this case, the most probable impact velocity is approximately 4.4 km/sec, compared with the mean impact velocity of 5.3 km/sec. For cases of a single asteroid (e.g., Gaspra or Ida) relative to an impacting population, the distribution we find yields lower velocities than previously reported by others. The width of these velocity distributions implies that mean impact velocities must be used with caution when calculating asteroid collisional lifetimes or crater-size distributions. Since the most probable impact velocities are lower than the mean, disruption events may occur less frequently than previously estimated. However, this disruption rate may be balanced somewhat by an apparent increase in the frequency of high-velocity impacts between asteroids. These results have implications for issues such as asteroidal disruption rates, the amount/type of impact ejecta available for meteoritical delivery to the Earth, and the geology and evolution of specific asteroids like Gaspra.

Bottke, William F., Jr.↗

NASA NTRSDate not supplied

Automatic Boundary-Layer Adaptation of Structured Grids in VULCAN-CFD

In supersonic and hypersonic flow computations, well-resolved boundary layers are essential for accurate quantification of surface heating and transition prediction, particularly via linear stability analysis. Grid design for hypersonic flows with shocks, boundary-layer separation, and/or complex mean flow features incorporating spanwise/azimuthal inhomogeneities is a difficult issue. In comparison to a manual grid adaptation procedure, an autonomous grid adaptation technique offers significant improvements in computing time and solution quality. The VULCAN-CFD solver already includes a validated procedure for automatic adaption of structured grids to the bow shock. The present focus is on implementing an automatic boundary-layer adaptation capability in VULCAN-CFD that adapts structured, multiblock grids to both the bow shock and the boundary layer at the same time. The boundary-layer adaptation algorithm allows the user to specify the number of cells within the boundary layer, along with the input parameters used for detecting the edge of the boundary layer, namely, the variable used in the edge detection criterion,the edge detection method, the detection direction, and the relaxation factor used during the morphing of the grid. The algorithm automatically distributes grid points along the wall-normal direction to achieve a smooth variation in grid spacing from the edge of the boundary layer to a"junction" location within the outer part of the grid. Illustrative results are presented for three different high-speed configurations: the two-dimensional flow over a cylinder at Mach 17.6 and unit Reynolds number of Re=0.38x10^6 m^-1, the axisymmetric flow over a cone-cylinder-flare model at Mach 6.0 and Re = 10.5×10^6 m^-1, and the three-dimensional flow over a blunt, 7-degree half-angle cone at 5-degree angle of attack in a Mach 9.79 flow with Re = 17.1×10^6 m^-1. The automated boundary-layer adaptation is shown to provide an adequate grid topology that is aligned with the bow shock in the outer part of the grid and also resolves the viscous boundary-layer region close to the surface.

boundary layer transition↗

NASA NTRS1997

Computational Considerations for the Simulation of Discontinuous Flows

The numerical study of aeroacoustic problems places stringent demands on the choice of a computational algorithm, because it requires the ability to propagate disturbances of small amplitude and short wavelength. The demands are particularly high when shock waves are involved, because the chosen algorithm must also resolve discontinuities in the solution. In a previous work the capabilities and deficiencies of shock-capturing methods for aeroacoustic problems were demonstrated using a high-order essentially nonoscillatory (ENO) numerical method. It was shown that first-order results are obtained when simulating time-dependent flows with discontinuities. The present study reaffirms this conclusion by comparing the ENO results with those obtained using a conventional linear scheme. A sixth-order-accurate compact implicit finite difference scheme is used to investigate various discontinuous flows. The design order of accuracy is achieved in the smooth regions of a steady-state, quasi-one-dimensional Euler test case, as well as in the time-dependent Burgers' equation. However, in the unsteady Euler sound-shock interaction, first-order results are obtained downstream of the shock. A comparison is made between the linear and nonlinear results, noting the advantages of each method. A discontinuous linear model problem is then used to identify the cause of the first-order results. Here, the nature of the solution error is quantified as being predominantly a numerical phase shift, and a post-processing procedure is demonstrated which increases the solution accuracy downstream of the discontinuity to second-order.

Carpenter Mark H.↗

NASA NTRS2005

On-Line Loss of Control Detection Using Wavelets

Wavelet transforms are used for on-line detection of aircraft loss of control. Wavelet transforms are compared with Fourier transform methods and shown to more rapidly detect changes in the vehicle dynamics. This faster response is due to a time window that decreases in length as the frequency increases. New wavelets are defined that further decrease the detection time by skewing the shape of the envelope. The wavelets are used for power spectrum and transfer function estimation. Smoothing is used to tradeoff the variance of the estimate with detection time. Wavelets are also used as front-end to the eigensystem reconstruction algorithm. Stability metrics are estimated from the frequency response and models, and it is these metrics that are used for loss of control detection. A Matlab toolbox was developed for post-processing simulation and flight data using the wavelet analysis methods. A subset of these methods was implemented in real time and named the Loss of Control Analysis Tool Set or LOCATS. A manual control experiment was conducted using a hardware-in-the-loop simulator for a large transport aircraft, in which the real time performance of LOCATS was demonstrated. The next step is to use these wavelet analysis tools for flight test support.

Brenner, Martin J.↗

DOE OSTI2025

Multiphysics Meshfree Degradation Modeling of Energy Storage Materials with Kernel Enrichment

Energy storage materials exhibit strong electro-chemo-mechanical coupling and highly anisotropic material properties, contributing to the formation and propagation of micro-cracking during charge/discharge cycling and ultimately diminishing performance and service life. With microstructural images supplied by the National Renewable Energy Laboratory (NREL), pixel-based meshfree model construction by the reproducing kernel particle method (RKPM) is used to represent the complex material microstructures that dictate the coupled physics of these systems. Traditional electro-chemo-mechanical models rely on mesh-based finite element methods, which can lead to difficulties in meshing such complex geometries and capturing crack propagation due to mesh dependency. The first kernel enrichment discussed will be the interface modified reproducing kernel (IM-RK) [1, 2], constructed by scaling a smooth kernel function with an interface-distance function to achieve strategic discontinuity types (i.e. weak discontinuities for strain discontinuities and strong discontinuities for cracks) and alleviate Gibbs oscillations near these transition zones. The IM-RK is especially useful for areas in which a known discontinuity-type is expected a priori. The second kernel enrichment to be discussed is a neural network-enhanced reproducing kernel (NN-RK) [3, 4], which is introduced to effectively model non-obvious damage and crack propagation in the material microstructures; the location, orientation, and solution transition near a localization are automatically captured by superimposed block-level NN optimizations. This NN enrichment approach allows for effective modeling of localizations via a fixed background discretization, relieving tedious efforts for adaptive refinement in traditional mesh-based methods. Applications to the heterogeneous microstructures of Li-ion battery cathodes will be presented to demonstrate the effectiveness of the proposed methods. NN-RK is additionally used to inform how crack opening and closure in turn affect the electro-chemo-mechanical responses in the material microstructure. Reference: [1] Wang, Y., Baek, J., Tang, Y. et al. "Support vector machine guided reproducing kernel particle method for image-based modeling of microstructures," Comput Mech 73, 907-942 (2024). https://doi.org/10.1007/s00466-023-02394-9. [2] Susuki, K., Allen, J. & Chen, J. S.. "Image-based modeling of coupled electro-chemo-mechanical behavior of Li-ion battery cathode using an interface-modified reproducing kernel particle method," Engineering with Computers (2024). https://doi.org/10.1007/s00366-024-02016-9. [3] Baek, J., Chen, J. S., Susuki, K., "Neural Network enhanced Reproducing Kernel Particle Method for Modeling Localizations," International Journal for Numerical Methods in Engineering, Vol. 123, 4422-4454 (2022). https://doi.org/10.1002/nme.7040.

25 ENERGY STORAGE↗

DOE OSTI2026

Kernel Enriched Meshfree Multiphysics Degradation Modeling of Energy Storage Materials

Energy storage materials exhibit strong electro-chemo-mechanical coupling and highly anisotropic material properties, contributing to the formation and propagation of micro-cracking during charge/discharge cycling and ultimately diminishing performance and service life. With microstructural images supplied by the National Laboratory of the Rockies (NLR), pixel-based meshfree model construction by the reproducing kernel particle method (RKPM) is used to represent the complex material microstructures that dictate the coupled physics of these systems. Traditional electro-chemo-mechanical models rely on mesh-based finite element methods, which can lead to difficulties in meshing such complex geometries and capturing crack propagation due to mesh dependency. The first kernel enrichment discussed will be the interface modified reproducing kernel (IM-RK) [1, 2], constructed by scaling a smooth kernel function with an interface-distance function to achieve strategic discontinuity types (i.e. weak discontinuities for strain discontinuities and strong discontinuities for cracks) and alleviate Gibbs oscillations near these transition zones. The IM-RK is especially useful for areas in which a known discontinuity-type is expected a priori. The second kernel enrichment to be discussed is a neural network-enhanced reproducing kernel (NN-RK) [3, 4], which is introduced to effectively model non-obvious damage and crack propagation in the material microstructures; the location, orientation, and solution transition near a localization are automatically captured by superimposed block-level NN optimizations. This NN enrichment approach allows for effective modeling of localizations via a fixed background discretization, relieving tedious efforts for adaptive refinement in traditional mesh-based methods. Applications to the heterogeneous microstructures of Li-ion battery cathodes will be presented to demonstrate the effectiveness of the proposed methods. NN-RK is additionally used to inform how crack opening and closure in turn affect the electro-chemo-mechanical responses in the material microstructure. References: [1] Wang, Y., Baek, J., Tang, Y. et al. "Support vector machine guided reproducing kernel particle method for image-based modeling of microstructures," Comput Mech 73, 907-942 (2024). https://doi.org/10.1007/s00466-023-02394-9. [2] Susuki, K., Allen, J. & Chen, J. S.. "Image-based modeling of coupled electro-chemo-mechanical behavior of Li-ion battery cathode using an interface-modified reproducing kernel particle method," Engineering with Computers (2024). https://doi.org/10.1007/s00366-024-02016-9. [3] Baek, J., Chen, J. S., Susuki, K., "Neural Network enhanced Reproducing Kernel Particle Method for Modeling Localizations," International Journal for Numerical Methods in Engineering, Vol. 123, 4422-4454 (2022). https://doi.org/10.1002/nme.7040.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2026

Desmearing Bonse–Hart USANS data using Bayesian Gaussian process regression

Ultra-small-angle neutron scattering (USANS) enables access to micrometer-scale structures but is intrinsically affected by strong, anisotropic resolution smearing arising from slit-geometry optics. As a result, recovery of the intrinsic scattering intensity constitutes an ill-posed inverse problem, and commonly used iterative desmearing methods lack rigorous uncertainty quantification. We present a Bayesian desmearing framework for slit-geometry USANS based on Gaussian process regression. In this approach, the scattering intensity is modeled as a smooth random function, and the instrumental point spread function is incorporated explicitly as a forward operator. The resulting formulation yields a closed-form maximum a posteriori solution with well-defined credibility intervals. Computational benchmarks and experimental validation using combined USANS and small-angle neutron scattering (SANS) measurements demonstrate that the framework enables stable desmearing, suppresses experimental noise, and preserves physically meaningful structural features under realistic conditions.

Tung, Chi-Huan [Oak Ridge National Laboratory (ORN↗

DOE OSTI2022

Hierarchical Model-Free Transactive Control of Building Loads to Support Grid Services

Residential buildings consume 4.4 quads of electricity annually, approximately 37% of the total electricity consumption in the United States. This represents a vast resource that can be used for demand management and other ancillary services. This project aims to develop a robust, scalable hierarchical transactional control mechanism incorporating elements of model-free control (MFC) and game theory to harness buildings to provide ancillary services to the grid. This approach is being taken to address the challenges of incorporating traditional transactional control schemes into existing buildings. The challenges include small individual building sizes requiring aggregation of many buildings, unpredictable energy usage that makes model identification difficult, and satisfying the sensitive occupant comfort constraints. In the proposed approach, by separating the control mechanism into two layers above and below the load aggregator, MFC can be used below the aggregator to modulate flexible building loads in response to pricing signals with guaranteed performance. This allows the burden of identifying an accurate model of the system to be shifted to the above-aggregator layer, where fluctuations in individual building usage have less impact on predicted building system behavior. Game theory concepts can then be used to determine pricing curves and control signals among regional aggregators. Managing this control in a game-theoretic approach will allow us to build in financial incentives that increase customer engagement. Additionally, the usage of MFC necessitates less burdensome computational and communication requirements, thus, it is easily deployable on small, embedded devices. In a broader sense, developing a strategy capable of effectively incorporating residential and small commercial buildings will allow greater throughput of existing and emerging grid services in addition to future transactive energy grid management methods. Using MFC within a hierarchical control architecture will allow the shifting of existing forecasting challenges to an aggregate level, where dynamics are slower and more predictable. This will enable a smooth interface between the grid services requests of utilities and the reliable control required by participating buildings. MFC, which supports distributed control architecture, permits a scalable solution that can be deployed to neighborhood-size systems as well as individual buildings. This project focuses on three objectives: (1) developing the mathematical framework, algorithm toolkit, and software toolset of the two-layer transactive control testbed; (2) developing a scalable solution for application over many residential and small-size commercial buildings with sparse distributed communication; and (3) field testing and implementation on hardware of the control strategies developed in the previous two objectives. The research and development activities are focused and designed to be impactful within the relevant 2025 targets timeframe. An open-source control framework for exploiting variability and dispatchability of building loads will be delivered as the outcome of the project. This capability enables greater participation of loads in electricity markets and ancillary services that are both useful for the utility and financially beneficial for building owners.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

NASA NTRS1975

Computerized processing of data from Interkosmos-7 and Interkosmos-8 satellite experiments

Computerized data processing problems are analyzed using telemetry data received from Intercosmos-7 and Intercosmos-8 satellites. Problems related to the restoration of measurement data in the form of piecewise continuous and smooth calibrated functions of time and problems encountered in the scientific interpretation of the experimental results are considered. Curve smoothing is discussed in the case of distinct assignments of calibration levels, synchronization, and synchronization checks over time. A proposal is presented for checking a piecewise linear function providing a simple method for the elimination of isolated values due to channel failures and the separation of individual intervals.

Pfau, H.↗