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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 451 records · Page 25
All sourcesNASA NTRSDOE OSTI
NASA NTRS2008

A Computational Procedure for Identifying Bilinear Representations of Nonlinear Systems Using Volterra Kernels

A computational procedure for identifying the state-space matrices corresponding to discrete bilinear representations of nonlinear systems is presented. A key feature of the method is the use of first- and second-order Volterra kernels (first- and second-order pulse responses) to characterize the system. The present method is based on an extension of a continuous-time bilinear system identification procedure given in a 1971 paper by Bruni, di Pillo, and Koch. The analytical and computational considerations that underlie the original procedure and its extension to the title problem are presented and described, pertinent numerical considerations associated with the process are discussed, and results obtained from the application of the method to a variety of nonlinear problems from the literature are presented. The results of these exploratory numerical studies are decidedly promising and provide sufficient credibility for further examination of the applicability of the method.

Kvaternik, Raymond G.↗
NASA NTRS2002

Anytime query-tuned kernel machine classifiers via Cholesky factorization

We recently demonstrated 2 to 64-fold query-time speedups of Support Vector Machine and Kernel Fisher classifiers via a new computational geometry method for anytime output bounds (DeCoste,2002). This new paper refines our approach in two key ways. First, we introduce a simple linear algebra formulation based on Cholesky factorization, yielding simpler equations and lower computational overhead. Second, this new formulation suggests new methods for achieving additional speedups, including tuning on query samples. We demonstrate effectiveness on benchmark datasets.

Kernel Cholesky MNIST↗
DOE OSTI2016

TU-H-BRC-05: Stereotactic Radiosurgery Optimized with Orthovoltage Beams

Purpose: To achieve improved stereotactic radiosurgery (SRS) dose distributions using orthovoltage energy fluence modulation with inverse planning optimization techniques. Methods: A pencil beam model was used to calculate dose distributions from the institution’s orthovoltage unit at 250 kVp. Kernels for the model were derived using Monte Carlo methods as well as measurements with radiochromic film. The orthovoltage photon spectra, modulated by varying thicknesses of attenuating material, were approximated using open-source software. A genetic algorithm search heuristic routine was used to optimize added tungsten filtration thicknesses to approach rectangular function dose distributions at depth. Optimizations were performed for depths of 2.5, 5.0, and 7.5 cm, with cone sizes of 8, 10, and 12 mm. Results: Circularly-symmetric tungsten filters were designed based on the results of the optimization, to modulate the orthovoltage beam across the aperture of an SRS cone collimator. For each depth and cone size combination examined, the beam flatness and 80–20% and 90–10% penumbrae were calculated for both standard, open cone-collimated beams as well as for the optimized, filtered beams. For all configurations tested, the modulated beams were able to achieve improved penumbra widths and flatness statistics at depth, with flatness improving between 33 and 52%, and penumbrae improving between 18 and 25% for the modulated beams compared to the unmodulated beams. Conclusion: A methodology has been described that may be used to optimize the spatial distribution of added filtration material in an orthovoltage SRS beam to result in dose distributions at depth with improved flatness and penumbrae compared to standard open cones. This work provides the mathematical foundation for a novel, orthovoltage energy fluence-modulated SRS system.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2020

Machine learning with bond information for local structure optimizations in surface science

Local optimization of adsorption systems inherently involves different scales: within the substrate, within the molecule, and between the molecule and the substrate. In this work, we show how the explicit modeling of different characteristics of the bonds in these systems improves the performance of machine learning methods for optimization. Furthermore, we introduce an anisotropic kernel in the Gaussian process regression framework that guides the search for the local minimum, and we show its overall good performance across different types of atomic systems. The method shows a speed-up of up to a factor of two compared with the fastest standard optimization methods on adsorption systems. Additionally, we show that a limited memory approach is not only beneficial in terms of overall computational resources but can also result in a further reduction of energy and force calculations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1989

Moment method with isoparametric elements for three-dimensional anisotropic scatterers

A novel method for computing the frequency-domain electromagnetic fields scattered from, and penetrating into, arbitrarily shaped, three-dimensional, lossy, inhomogeneous anisotropic scatters is presented. The method is based on a general volume integrodifferential formulation of the scattering problem and consists of the numerical solution of the coupled integral equations by the moment method and point matching. The numerical model of the scatterer is obtained by parametric volume elements, and the basis functions used to represent the field within each element are the same used in the finite-element method. Element integration problems due to the singular kernel of the integral equations are treated in some detail. Numerical results for both the isotropic and the anisotropic spherical scatterer are presented, including comparisons with results obtained by different numerical methods for the isotropic cases considered. The capability of the numerical code presented to deal with cases where the material parameters of the scatterer are given by singular matrices is discussed for two particular examples.

Graglia, Roberto D.↗
NASA NTRS1982

Numerical techniques in radiative heat transfer for general, scattering, plane-parallel media

The study of radiative heat transfer with scattering usually leads to the solution of singular Fredholm integral equations. The present paper presents an accurate and efficient numerical method to solve certain integral equations that govern radiative equilibrium problems in plane-parallel geometry for both grey and nongrey, anisotropically scattering media. In particular, the nongrey problem is represented by a spectral integral of a system of nonlinear integral equations in space, which has not been solved previously. The numerical technique is constructed to handle this unique nongrey governing equation as well as the difficulties caused by singular kernels. Example problems are solved and the method's accuracy and computational speed are analyzed.

Sharma, A.↗
NASA NTRS2006

Multiclass Reduced-Set Support Vector Machines

There are well-established methods for reducing the number of support vectors in a trained binary support vector machine, often with minimal impact on accuracy. We show how reduced-set methods can be applied to multiclass SVMs made up of several binary SVMs, with significantly better results than reducing each binary SVM independently. Our approach is based on Burges' approach that constructs each reduced-set vector as the pre-image of a vector in kernel space, but we extend this by recomputing the SVM weights and bias optimally using the original SVM objective function. This leads to greater accuracy for a binary reduced-set SVM, and also allows vectors to be 'shared' between multiple binary SVMs for greater multiclass accuracy with fewer reduced-set vectors. We also propose computing pre-images using differential evolution, which we have found to be more robust than gradient descent alone. We show experimental results on a variety of problems and find that this new approach is consistently better than previous multiclass reduced-set methods, sometimes with a dramatic difference.

reduced set methods↗
DOE OSTI2015

SU-C-304-01: Investigation of Various Detector Response Functions and Their Geometry Dependence in a Novel Method to Address Ion Chamber Volume Averaging Effect

Purpose: A novel convolution-based approach has been proposed to address ion chamber (IC) volume averaging effect (VAE) for the commissioning of commercial treatment planning systems (TPS). We investigate the use of various convolution kernels and its impact on the accuracy of beam models. Methods: Our approach simulates the VAE by iteratively convolving the calculated beam profiles with a detector response function (DRF) while optimizing the beam model. At convergence, the convolved profiles match the measured profiles, indicating the calculated profiles match the “true” beam profiles. To validate the approach, beam profiles of an Elekta LINAC were repeatedly collected with ICs of various volumes (CC04, CC13 and SNC 125) to obtain clinically acceptable beam models. The TPS-calculated profiles were convolved externally with the DRF of respective IC. The beam model parameters were reoptimized using Nelder-Mead method by forcing the convolved profiles to match the measured profiles. We evaluated three types of DRFs (Gaussian, Lorentzian, and parabolic) and the impact of kernel dependence on field geometry (depth and field size). The profiles calculated with beam models were compared with SNC EDGE diode-measured profiles. Results: The method was successfully implemented with Pinnacle Scripting and Matlab. The reoptimization converged in ∼10 minutes. For all tested ICs and DRFs, penumbra widths of the TPS-calculated profiles and diode-measured profiles were within 1.0 mm. Gaussian function had the best performance with mean penumbra width difference within 0.5 mm. The use of geometry dependent DRFs showed marginal improvement, reducing the penumbra width differences to less than 0.3 mm. Significant increase in IMRT QA passing rates was achieved with the optimized beam model. Conclusion: The proposed approach significantly improved the accuracy of the TPS beam model. Gaussian functions as the convolution kernel performed consistently better than Lorentzian and parabolic functions. Further improvement of using geometry-dependent kernels was marginal.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2014

The multifacet graphically contracted function method. I. Formulation and implementation

The basic formulation for the multifacet generalization of the graphically contracted function (MFGCF) electronic structure method is presented. The analysis includes the discussion of linear dependency and redundancy of the arc factor parameters, the computation of reduced density matrices, Hamiltonian matrix construction, spin-density matrix construction, the computation of optimization gradients for single-state and state-averaged calculations, graphical wave function analysis, and the efficient computation of configuration state function and Slater determinant expansion coefficients. Timings are given for Hamiltonian matrix element and analytic optimization gradient computations for a range of model problems for full-CI Shavitt graphs, and it is observed that both the energy and the gradient computation scale as O(N{sup 2}n{sup 4}) for N electrons and n orbitals. The important arithmetic operations are within dense matrix-matrix product computational kernels, resulting in a computationally efficient procedure. An initial implementation of the method is used to present applications to several challenging chemical systems, including N{sub 2} dissociation, cubic H{sub 8} dissociation, the symmetric dissociation of H{sub 2}O, and the insertion of Be into H{sub 2}. The results are compared to the exact full-CI values and also to those of the previous single-facet GCF expansion form.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Discovery of Probabilistic Dirichlet-to-Neumann Maps on Graphs

Dirichlet-to-Neumann maps enable the coupling of multiphysics simulations across computational subdomains by ensuring continuity of state variables and fluxes at artificial interfaces. We present a novel method for learning Dirichlet-to-Neumann maps on graphs using Gaussian processes, specifically for problems where the data obey a conservation law arising from an underlying partial differential equation. Our approach combines discrete exterior calculus and nonlinear optimal recovery to infer relationships between vertex and edge values. This framework yields data-driven predictions with uncertainty quantification across the entire graph, even when observations are limited to a subset of vertices and edges. By minimizing the reproducing kernel Hilbert space norm while penalizing kernel complexity through maximum likelihood estimation, our method ensures that the resulting surrogate strictly enforces conservation laws without overfitting. We demonstrate our method on two representative applications: subsurface flow in fracture networks and arterial blood flow. Finally, the results demonstrate that the method maintains high accuracy and well-calibrated uncertainty estimates even under severe data scarcity, highlighting its potential for scientific applications where limited data and reliable uncertainty quantification are critical.

Dirichlet-to-Neumann map↗
DOE OSTI2015

Technical Note: Measuring contrast- and noise-dependent spatial resolution of an iterative reconstruction method in CT using ensemble averaging

Purpose: The spatial resolution of iterative reconstruction (IR) in computed tomography (CT) is contrast- and noise-dependent because of the nonlinear regularization. Due to the severe noise contamination, it is challenging to perform precise spatial-resolution measurements at very low-contrast levels. The purpose of this study was to measure the spatial resolution of a commercially available IR method using ensemble-averaged images acquired from repeated scans. Methods: A low-contrast phantom containing three rods (7, 14, and 21 HU below background) was scanned on a 128-slice CT scanner at three dose levels (CTDI{sub vol} = 16, 8, and 4 mGy). Images were reconstructed using two filtered-backprojection (FBP) kernels (B40 and B20) and a commercial IR method (sinogram affirmed iterative reconstruction, SAFIRE, Siemens Healthcare) with two strength settings (I40-3 and I40-5). The same scan was repeated 100 times at each dose level. The modulation transfer function (MTF) was calculated based on the edge profile measured on the ensemble-averaged images. Results: The spatial resolution of the two FBP kernels, B40 and B20, remained relatively constant across contrast and dose levels. However, the spatial resolution of the two IR kernels degraded relative to FBP as contrast or dose level decreased. For a given dose level at 16 mGy, the MTF{sub 50%} value normalized to the B40 kernel decreased from 98.4% at 21 HU to 88.5% at 7 HU for I40-3 and from 97.6% to 82.1% for I40-5. At 21 HU, the relative MTF{sub 50%} value decreased from 98.4% at 16 mGy to 90.7% at 4 mGy for I40-3 and from 97.6% to 85.6% for I40-5. Conclusions: A simple technique using ensemble averaging from repeated CT scans can be used to measure the spatial resolution of IR techniques in CT at very low contrast levels. The evaluated IR method degraded the spatial resolution at low contrast and high noise levels.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2014

SU-C-9A-03: Simultaneous Deconvolution and Segmentation for PET Tumor Delineation Using a Variational Method

Purpose: To implement a new method that integrates deconvolution with segmentation under the variational framework for PET tumor delineation. Methods: Deconvolution and segmentation are both challenging problems in image processing. The partial volume effect (PVE) makes tumor boundaries in PET image blurred which affects the accuracy of tumor segmentation. Deconvolution aims to obtain a PVE-free image, which can help to improve the segmentation accuracy. Conversely, a correct localization of the object boundaries is helpful to estimate the blur kernel, and thus assist in the deconvolution. In this study, we proposed to solve the two problems simultaneously using a variational method so that they can benefit each other. The energy functional consists of a fidelity term and a regularization term, and the blur kernel was limited to be the isotropic Gaussian kernel. We minimized the energy functional by solving the associated Euler-Lagrange equations and taking the derivative with respect to the parameters of the kernel function. An alternate minimization method was used to iterate between segmentation, deconvolution and blur-kernel recovery. The performance of the proposed method was tested on clinic PET images of patients with non-Hodgkin's lymphoma, and compared with seven other segmentation methods using the dice similarity index (DSI) and volume error (VE). Results: Among all segmentation methods, the proposed one (DSI=0.81, VE=0.05) has the highest accuracy, followed by the active contours without edges (DSI=0.81, VE=0.25), while other methods including the Graph Cut and the Mumford-Shah (MS) method have lower accuracy. A visual inspection shows that the proposed method localizes the real tumor contour very well. Conclusion: The result showed that deconvolution and segmentation can contribute to each other. The proposed variational method solve the two problems simultaneously, and leads to a high performance for tumor segmentation in PET. This work was supported in part by National Natural Science Foundation of China (NNSFC), under Grant Nos. 60971112 and 61375018, and Fundamental Research Funds for the Central Universities, under Grant No. 2012QN086. Wei Lu was supported in part by the National Institutes of Health (NIH) Grant No. R01 CA172638.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2016

TU-AB-BRC-06: Dose Calculation in Curved Space

Purpose: Microbeam Radiation Therapy is a preclinical method in radiation oncology that modulates radiation fields on a micrometre scale. Dose calculation is challenging due to arising dose gradients and therapeutically important dose ranges. Monte Carlo (MC) simulations, often used as gold standard, are computationally expensive and hence too slow for the optimisation of treatment parameters in future clinical applications. On the other hand, conventional kernel based dose calculation leads to inaccurate results close to material interfaces. The purpose of this work is to overcome these inaccuracies while keeping computation times low. Methods: A point kernel superposition algorithm is modified to account for tissue inhomogeneities. Instead of conventional ray tracing approaches, methods from differential geometry are applied and the space around the primary photon interaction is locally warped. The performance of this approach is compared to MC simulations and a simple convolution algorithm (CA) for two different phantoms and photon spectra. Results: While peak doses of all dose calculation methods agreed within less than 4% deviations, the proposed approach surpassed a simple convolution algorithm in accuracy by a factor of up to 3 in the scatter dose. In a treatment geometry similar to possible future clinical situations differences between Monte Carlo and the differential geometry algorithm were less than 3%. At the same time the calculation time did not exceed 15 minutes. Conclusion: With the developed method it was possible to improve the dose calculation based on the CA method with respect to accuracy especially at sharp tissue boundaries. While the calculation is more extensive than for the CA method and depends on field size, the typical calculation time for a 20×20 mm{sup 2} field on a 3.4 GHz and 8 GByte RAM processor remained below 15 minutes. Parallelisation and optimisation of the algorithm could lead to further significant calculation time reductions.

60 APPLIED LIFE SCIENCES↗
NASA NTRS1999

Dynamical Chaos in the Wisdom-Holman Integrator: Origins and Solutions

We examine the nonlinear stability of the Wisdom-Holman (WH) symplectic mapping applied to the integration of perturbed, highly eccentric (e-0.9) two-body orbits. We find that the method is unstable and introduces artificial chaos into the computed trajectories for this class of problems, unless the step size chosen 1s small enough that PeriaPse is always resolved, in which case the method is generically stable. This 'radial orbit instability' persists even for weakly perturbed systems. Using the Stark problem as a fiducial test case, we investigate the dynamical origin of this instability and argue that the numerical chaos results from the overlap of step-size resonances; interestingly, for the Stark-problem many of these resonances appear to be absolutely stable. We similarly examine the robustness of several alternative integration methods: a time-regularized version of the WH mapping suggested by Mikkola; the potential-splitting (PS) method of Duncan, Levison, Lee; and two original methods incorporating approximations based on Stark motion instead of Keplerian motion. The two fixed point problem and a related, more general problem are used to conduct a comparative test of the various methods for several types of motion. Among the algorithms tested, the time-transformed WH mapping is clearly the most efficient and stable method of integrating eccentric, nearly Keplerian orbits in the absence of close encounters. For test particles subject to both high eccentricities and very close encounters, we find an enhanced version of the PS method-incorporating time regularization, force-center switching, and an improved kernel function-to be both economical and highly versatile. We conclude that Stark-based methods are of marginal utility in N-body type integrations. Additional implications for the symplectic integration of N-body systems are discussed.

Rauch, Kevin P.↗
DOE OSTI2011

Pseudo-random number generation for Brownian Dynamics and Dissipative Particle Dynamics simulations on GPU devices

Highlights: {yields} Molecular Dynamics codes implemented on GPUs have achieved two-order of magnitude computational accelerations. {yields} Brownian Dynamics and Dissipative Particle Dynamics simulations require a large number of random numbers per time step. {yields} We introduce a method for generating small batches of pseudorandom numbers distributed over many threads of calculations. {yields} With this method, Dissipative Particle Dynamics is implemented on a GPU device without requiring thread-to-thread communication. - Abstract: Brownian Dynamics (BD), also known as Langevin Dynamics, and Dissipative Particle Dynamics (DPD) are implicit solvent methods commonly used in models of soft matter and biomolecular systems. The interaction of the numerous solvent particles with larger particles is coarse-grained as a Langevin thermostat is applied to individual particles or to particle pairs. The Langevin thermostat requires a pseudo-random number generator (PRNG) to generate the stochastic force applied to each particle or pair of neighboring particles during each time step in the integration of Newton's equations of motion. In a Single-Instruction-Multiple-Thread (SIMT) GPU parallel computing environment, small batches of random numbers must be generated over thousands of threads and millions of kernel calls. In this communication we introduce a one-PRNG-per-kernel-call-per-thread scheme, in which a micro-stream of pseudorandom numbers is generated in each thread and kernel call. These high quality, statistically robust micro-streams require no global memory for state storage, are more computationally efficient than other PRNG schemes in memory-bound kernels, and uniquely enable the DPD simulation method without requiring communication between threads.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Decoupled Fréchet kernels based on a fractional viscoacoustic wave equation

We formulate the Fréchet kernel computation using the adjoint-state method based on a fractional viscoacoustic wave equation. We first numerically prove that both the 1/2- and the 3/2-order fractional Laplacian operators are self-adjoint. Using this property, we show that the adjoint wave propagator preserves the dispersion and compensates the amplitude, while the time-reversed adjoint wave propagator behaves identically as the forward propagator with the same dispersion and dissipation characters. Without introducing rheological mechanisms, this formulation adopts an explicit Q parameterization, which avoids the implicit Q in the conventional viscoacoustic/viscoelastic full waveform inversion (Q-FWI). In addition, because of the decoupling of operators in the wave equation, the viscoacoustic Fréchet kernel is separated into three distinct contributions with clear physical meanings: lossless propagation, dispersion, and dissipation. Here, we find that the lossless propagation kernel dominates the velocity kernel, while the dissipation kernel dominates the attenuation kernel over the dispersion kernel.

58 GEOSCIENCES↗
NASA NTRS1996

The Determination of the Large-Scale Circulation of the Pacific Ocean from Satellite Altimetry using Model Green's Functions

A Green's function method for obtaining an estimate of the ocean circulation using both a general circulation model and altimetric data is demonstrated. The fundamental assumption is that the model is so accurate that the differences between the observations and the model-estimated fields obey a linear dynamics. In the present case, the calculations are demonstrated for model/data differences occurring on very a large scale, where the linearization hypothesis appears to be a good one. A semi-automatic linearization of the Bryan/Cox general circulation model is effected by calculating the model response to a series of isolated (in both space and time) geostrophically balanced vortices. These resulting impulse responses or 'Green's functions' then provide the kernels for a linear inverse problem. The method is first demonstrated with a set of 'twin experiments' and then with real data spanning the entire model domain and a year of TOPEX/POSEIDON observations. Our present focus is on the estimate of the time-mean and annual cycle of the model. Residuals of the inversion/assimilation are largest in the western tropical Pacific, and are believed to reflect primarily geoid error. Vertical resolution diminishes with depth with 1 year of data. The model mean is modified such that the subtropical gyre is weakened by about 1 cm/s and the center of the gyre shifted southward by about 10 deg. Corrections to the flow field at the annual cycle suggest that the dynamical response is weak except in the tropics, where the estimated seasonal cycle of the low-latitude current system is of the order of 2 cm/s. The underestimation of observed fluctuations can be related to the inversion on the coarse spatial grid, which does not permit full resolution of the tropical physics. The methodology is easily extended to higher resolution, to use of spatially correlated errors, and to other data types.

Stammer, Detlef↗