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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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All sourcesNASA NTRSDOE OSTI
NASA NTRS1994

Radiative Heat Transfer in Finite Cylindrical Enclosures with Nonhomogeneous Participating Media

Results of a numerical solution for radiative heat transfer in homogeneous and nonhomogeneous participating media are presented. The geometry of interest is a finite axisymmetric cylindrical enclosure. The integral formulation for radiative transport is solved by the YIX method. A three-dimensional solution scheme is applied to two-dimensional axisymmetric geometry to simplify kernel calculations and to avoid difficulties associated with treating boundary conditions. As part of the effort to improve modeling capabilities for turbulent jet diffusion flames, predicted distributions for flame temperature and soot volume fraction are used to calculate radiative heat transfer from soot particles in such flames. It is shown that the nonhomogeneity of radiative property has very significant effects. The peak value of the divergence of radiative heat flux could be underestimated by 2 factor of 7 if a mean homogeneous radiative property is used. Since recent studies have shown that scattering by soot agglomerates is significant in flames, the effect of magnitude of scattering is also investigated and found to be nonnegligible.

Hsu, Pei-Feng↗
NASA NTRS2015

Measurement of Flaw Size From Thermographic Data

Simple methods for reducing the pulsed thermographic responses of delaminations tend to overestimate the size of the delamination, since the heat diffuses in the plane parallel to the surface. The result is a temperature profile over the delamination which is larger than the delamination size. A variational approach is presented for reducing the thermographic data to produce an estimated size for a flaw that is much closer to the true size of the delamination. The method is based on an estimate for the thermal response that is a convolution of a Gaussian kernel with the shape of the flaw. The size is determined from both the temporal and spatial thermal response of the exterior surface above the delamination and constraints on the length of the contour surrounding the delamination. Examples of the application of the technique to simulation and experimental data are presented to investigate the limitations of the technique.

Winfree, William P.↗
DOE OSTI2013

libMSR library and msr-safe kernel module

Modern processors offer a wide range of control and measurement features. While those are traditionally accessed through libraries like PAPI, some newer features no longer follow the traditional model of counters that can be used to only read the state of the processor. For example, Precise Event Based Sampling (PEBS) can generate records that requires a kernel memory for storage. Additionally, new features like power capping and thermal control require similar new access methods. All of these features are ultimately controlled through Model Specific Registers (MSRs). We therefore need new mechanisms to make such features available to tools and ultimately to the user. libMSR provides a convenient interface to access MSRs and to allow tools to utilize their full functionality.

Source record↗
DOE OSTI2025

Spectrally Stabilized Interface Capturing Formulation and Implementation in Nek5000/NekRS

This report documents the formulation of a novel level-set method for incompressible two-phase flows in the continuous Galerkin (CG) high order spectral element framework. The overall method hinges on a novel implementation of the spectral vanishing viscosity (SVV) operator for the stabilization of linear/non-linear hyperbolic problems. The multidimensional SVV convolution kernels, which in essence, have a similar effect as a high pass filter applied to the derivatives, are formulated by exploiting the tensor product form, analogous to the construction of the usual stiffness matrix system. The resulting kernels are directionally decoupled and ensure a linear, symmetric positive definite, elliptic matrix operator. The SVV formulation is demonstrated to provide a robust stabilizing mechanism through challenging linear and non-linear hyperbolic problems, including problems pertinent to the level-set formulation. The two-phase framework conceptualized herein is based on the conservative level-set (CLS) method which represents the interface between the fluids by the 0.5 iso-contour of the smoothed Heaviside function. The CLS method is augmented with a preconditioning procedure for interface normals using the signed distance function which precludes the manifestation of spurious oscillations in the vicinty of the interface. Further, the existing mixed explicit-implicit approach for the solution of Navier-Stokes equations in Nek5000, as described in Tomboulides et al, is augmented with a pressure coefficient splitting approach for the Poisson equation, which greatly accelerated the convergence of pressure solver for two-phase systems with large density ratio. The robustness and accuracy of the overall two-phase method is demonstrated through canonical challenging problems involving high density and viscosity ratios, with and without surface tension. The two-phase formulation is wholly implemented in Nek5000 and the SVV stabilization method is implemented in NekRS, which is the essential precursor to the two-phase framework, undergoing active development.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2017

Iterative Discrete Ordinates Solution of the Equation for the Surface-Reflected Radiance

This paper presents a new method of numerical solution of the integral equation for the radiance reflected from an anisotropic surface. The equation relates the radiance at the surface level with BRDF and solutions of the standard radiative transfer problems for a slab with no reflection on its surfaces. It is also shown that the kernel of the equation satisfies the condition of the existence of a unique solution and the convergence of the successive approximations to that solution. The developed method features two basic steps: discretization on a 2D quadrature, and solving the resulting system of algebraic equations with successive over-relaxation method based on the Gauss-Seidel iterative process. Presented numerical examples show good coincidence between the surface-reflected radiance obtained with DISORT and the proposed method. Analysis of contributions of the direct and diffuse (but not yet reflected) parts of the downward radiance to the total solution is performed. Together, they represent a very good initial guess for the iterative process. This fact ensures fast convergence. The numerical evidence is given that the fastest convergence occurs with the relaxation parameter of 1 (no relaxation). An integral equation for BRDF is derived as inversion of the original equation. The potential of this new equation for BRDF retrievals is analyzed. The approach is found not viable as the BRDF equation appears to be an ill-posed problem, and it requires knowledge the surface-reflected radiance on the entire domain of both Sun and viewing zenith angles.

Alexander Radkevich↗
DOE OSTI2014

Resummed memory kernels in generalized system-bath master equations

Generalized master equations provide a concise formalism for studying reduced population dynamics. Usually, these master equations require a perturbative expansion of the memory kernels governing the dynamics; in order to prevent divergences, these expansions must be resummed. Resummation techniques of perturbation series are ubiquitous in physics, but they have not been readily studied for the time-dependent memory kernels used in generalized master equations. In this paper, we present a comparison of different resummation techniques for such memory kernels up to fourth order. We study specifically the spin-boson Hamiltonian as a model system bath Hamiltonian, treating the diabatic coupling between the two states as a perturbation. A novel derivation of the fourth-order memory kernel for the spin-boson problem is presented; then, the second- and fourth-order kernels are evaluated numerically for a variety of spin-boson parameter regimes. We find that resumming the kernels through fourth order using a Padé approximant results in divergent populations in the strong electronic coupling regime due to a singularity introduced by the nature of the resummation, and thus recommend a non-divergent exponential resummation (the “Landau-Zener resummation” of previous work). The inclusion of fourth-order effects in a Landau-Zener-resummed kernel is shown to improve both the dephasing rate and the obedience of detailed balance over simpler prescriptions like the non-interacting blip approximation, showing a relatively quick convergence on the exact answer. The results suggest that including higher-order contributions to the memory kernel of a generalized master equation and performing an appropriate resummation can provide a numerically-exact solution to system-bath dynamics for a general spectral density, opening the way to a new class of methods for treating system-bath dynamics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

CT reconstruction techniques for improved accuracy of lung CT airway measurement

Purpose: To determine the impact of constrained reconstruction techniques on quantitative CT (qCT) of the lung parenchyma and airways for low x-ray radiation dose. Methods: Measurement of small airways with qCT remains a challenge, especially for low x-ray dose protocols. Images of the COPDGene quality assurance phantom (CTP698, The Phantom Laboratory, Salem, NY) were obtained using a GE discovery CT750 HD scanner for helical scans at x-ray radiation dose-equivalents ranging from 1 to 4.12 mSv (12–100 mA s current–time product). Other parameters were 40 mm collimation, 0.984 pitch, 0.5 s rotation, and 0.625 mm thickness. The phantom was sandwiched between 7.5 cm thick water attenuating phantoms for a total length of 20 cm to better simulate the scatter conditions of patient scans. Image data sets were reconstructed using STANDARD (STD), DETAIL, BONE, and EDGE algorithms for filtered back projection (FBP), 100% adaptive statistical iterative reconstruction (ASIR), and Veo reconstructions. Reduced (half) display field of view (DFOV) was used to increase sampling across airway phantom structures. Inner diameter (ID), wall area percent (WA%), and wall thickness (WT) measurements of eight airway mimicking tubes in the phantom, including a 2.5 mm ID (42.6 WA%, 0.4 mm WT), 3 mm ID (49.0 WA%, 0.6 mm WT), and 6 mm ID (49.0 WA%, 1.2 mm WT) were performed with Airway Inspector (Surgical Planning Laboratory, Brigham and Women’s Hospital, Boston, MA) using the phase congruency edge detection method. The average of individual measures at five central slices of the phantom was taken to reduce measurement error. Results: WA% measures were greatly overestimated while IDs were underestimated for the smaller airways, especially for reconstructions at full DFOV (36 cm) using the STD kernel, due to poor sampling and spatial resolution (0.7 mm pixel size). Despite low radiation dose, the ID of the 6 mm ID airway was consistently measured accurately for all methods other than STD FBP. Veo reconstructions showed slight improvement over STD FBP reconstructions (4%–9% increase in accuracy). The most improved ID and WA% measures were for the smaller airways, especially for low dose scans reconstructed at half DFOV (18 cm) with the EDGE algorithm in combination with 100% ASIR to mitigate noise. Using the BONE + ASIR at half BONE technique, measures improved by a factor of 2 over STD FBP even at a quarter of the x-ray dose. Conclusions: The flexibility of ASIR in combination with higher frequency algorithms, such as BONE, provided the greatest accuracy for conventional and low x-ray dose relative to FBP. Veo provided more modest improvement in qCT measures, likely due to its compatibility only with the smoother STD kernel.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2021

Lagrangian–Eulerian multidensity topology optimization with the material point method

Abstract In this paper, a hybrid Lagrangian–Eulerian topology optimization (LETO) method is proposed to solve the elastic force equilibrium with the Material Point Method (MPM). LETO transfers density information from freely movable Lagrangian carrier particles to a fixed set of Eulerian quadrature points. This transfer is based on a smooth radial kernel involved in the compliance objective to avoid the artificial checkerboard pattern. The quadrature points act as MPM particles embedded in a lower‐resolution grid and enable a subcell multidensity resolution of intricate structures with a reduced computational cost. A quadrature‐level connectivity graph‐based method is adopted to avoid the artificial checkerboard issues commonly existing in multiresolution topology optimization methods. Numerical experiments are provided to demonstrate the efficacy of the proposed approach.

Li, Yue↗
DOE OSTI2017

Control of Early Flame Kernel Growth by Multi-Wavelength Laser Pulses for Enhanced Ignition

The present contribution examines the impact of plasma dynamics and plasma-driven fluid dynamics on the flame growth of laser ignited mixtures and shows that a new dual-pulse scheme can be used to control the kernel formation process in ways that extend the lean ignition limit. We do this by performing a comparative study between (conventional) single-pulse laser ignition (λ = 1064 nm) and a novel dual-pulse method based on combining an ultraviolet (UV) pre-ionization pulse (λ = 266 nm) with an overlapped near-infrared (NIR) energy addition pulse (λ = 1064 nm). We employ OH* chemiluminescence to visualize the evolution of the early flame kernel. For single-pulse laser ignition at lean conditions, the flame kernel separates through third lobe detachment, corresponding to high strain rates that extinguish the flame. In this work, we investigate the capabilities of the dual-pulse to control the plasma-driven fluid dynamics by adjusting the axial offset of the two focal points. In particular, we find there exists a beam waist offset whereby the resulting vorticity suppresses formation of the third lobe, consequently reducing flame stretch. With this approach, we demonstrate that the dual-pulse method enables reduced flame speeds (at early times), an extended lean limit, increased combustion efficiency, and decreased laser energy requirements.

42 ENGINEERING↗
DOE OSTI2019

LOGAN: High-Performance X-Drop Pairwise Alignment on GPU (LOGAN) v1.0

Pairwise sequence alignment is one of the most computationally intensive kernels in genomic data analysis, accounting for more than 90% of the run time for key bioinformatics applications. This method is particularly expensive for third-generation sequences due to the high computational expense of analyzing these long read lengths (1Kb-1Mb). Given the quadratic overhead of exact pairwise algorithms such as Smith-Waterman, for long alignments, the community primarily relies on approximate algorithms that search only for high-quality alignments and stop early when one is not found. In this work, we present the first GPU optimization of the popular X-drop alignment algorithm, named LOGAN. Results show that our high-performance multi-GPU LOGAN implementation achieves up to 181.6 GCUPS and speed-ups up to 6.6x and 30.7x using 1 and 6 NVIDIA Tesla V100, respectively, over the state-of-the-art software running on two IBM Power9 processors using 168 threads, with equivalent accuracy. We also demonstrate a 2.3x LOGAN speed-up versus ksw2, a state-of-art vectorized algorithm for sequence alignment implemented in minimap2. To highlight the impact of our work on a real-world application, we couple the LOGAN aligner with a many-to-many long-read alignment software called BELLA, and demonstrate that our implementation improves the overall BELLA runtime by up to 10.6x. Finally, we adapt the Roofline model for our optimized kernel and demonstrate that our implementation is near-optimal on the NVIDIA Tesla V100s.

Guidi, Giulia↗
DOE OSTI2014

MO-G-17A-05: PET Image Deblurring Using Adaptive Dictionary Learning

Purpose: The aim of this work is to deblur PET images while suppressing Poisson noise effects using adaptive dictionary learning (DL) techniques. Methods: The model that relates a blurred and noisy PET image to the desired image is described as a linear transform y=Hm+n where m is the desired image, H is a blur kernel, n is Poisson noise and y is the blurred image. The approach we follow to recover m involves the sparse representation of y over a learned dictionary, since the image has lots of repeated patterns, edges, textures and smooth regions. The recovery is based on an optimization of a cost function having four major terms: adaptive dictionary learning term, sparsity term, regularization term, and MLEM Poisson noise estimation term. The optimization is solved by a variable splitting method that introduces additional variables. We simulated a 128×128 Hoffman brain PET image (baseline) with varying kernel types and sizes (Gaussian 9×9, σ=5.4mm; Uniform 5×5, σ=2.9mm) with additive Poisson noise (Blurred). Image recovery was performed once when the kernel type was included in the model optimization and once with the model blinded to kernel type. The recovered image was compared to the baseline as well as another recovery algorithm PIDSPLIT+ (Setzer et. al.) by calculating PSNR (Peak SNR) and normalized average differences in pixel intensities (NADPI) of line profiles across the images. Results: For known kernel types, the PSNR of the Gaussian (Uniform) was 28.73 (25.1) and 25.18 (23.4) for DL and PIDSPLIT+ respectively. For blinded deblurring the PSNRs were 25.32 and 22.86 for DL and PIDSPLIT+ respectively. NADPI between baseline and DL, and baseline and blurred for the Gaussian kernel was 2.5 and 10.8 respectively. Conclusion: PET image deblurring using dictionary learning seems to be a good approach to restore image resolution in presence of Poisson noise. GE Health Care.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2024

Evaluation of XCT for Matrix Density Measurement of Particle Fuel Forms

Particle fuel forms generally consist of a dispersion of fuel, such as tristructural isotropic (TRISO) particles, within a refractory matrix (e.g., graphite or silicon carbide). The density of matrix materials for particle fuel forms is of interest for modeling fuel form strength and thermal properties and may be specified as a quality control parameter, depending on reactor design. Some of the uncertainty associated with traditional, manual approaches can be eliminated by performing x-ray computed tomography (XCT) on the fuel forms and applying image processing methods to generate a precise count of the number of particles. This also removes the need to include determination of particle count within each individual fuel form during fabrication. Unfortunately, reconstruction artifacts from high-Z uranium-bearing kernels prevent accurate measurement of individual particle volumes using this approach, so the use of mean particle mass and volume are still necessary for computation of average fuel form matrix density. This method of using XCT to count particles in individual fuel form for determination of average matrix density was applied to three archived compacts from the Advanced Gas Reactor Fuel Development and Qualification (AGR)-1 campaign, four archived compacts with uranium carbide/uranium oxide (UCO) TRISO from the AGR-2 campaign, and three archived UO 2 -TRISO compacts from the AGR-2 campaign. The resulting density values were compared with those previously reported, showing slight changes due to uncertainties in the previously used number of particles in each of these cylindrical, graphite matrix compacts.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2015

Generalized quantum kinetic expansion: Higher-order corrections to multichromophoric Förster theory

For a general two-cluster energy transfer network, a new methodology of the generalized quantum kinetic expansion (GQKE) method is developed, which predicts an exact time-convolution equation for the cluster population evolution under the initial condition of the local cluster equilibrium state. The cluster-to-cluster rate kernel is expanded over the inter-cluster couplings. The lowest second-order GQKE rate recovers the multichromophoric Förster theory (MCFT) rate. The higher-order corrections to the MCFT rate are systematically included using the continued fraction resummation form, resulting in the resummed GQKE method. The reliability of the GQKE methodology is verified in two model systems, revealing the relevance of higher-order corrections.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Study on generating of thermal neutron scattering cross sections for LiH

LiH is designated as a promising moderator and shielding material because of its low density, high melting point and large fraction of H atoms. However, lack of the thermal neutron cross sections of LiH makes numerical calculation deviate from experimental data to some extent. As a result, it is necessary to study LiH thermal kernel effect. The phonon property of LiH has been investigated by first-principles calculations using the plane-wave pseudo potential method with CASTEP code. The scattering law and the thermal neutron scattering cross sections for Li and H have been generated using this distribution. The results have been compared with zirconium hydride data. The GASKET and NJOY/LEAPR codes have been used in the calculation of scattering law, whose results have been compared with the reference; the discrepancy mainly comes from phonon spectrums and its expansion. LEAPR had the capability to compute scattering through larger energy and momentum transfers than GASKET did. By studying LiH phonon spectrum and constructing the model of LiH thermal kernel and scattering matrix, the ACE format LiH thermal neutron cross sections for MCNP software could be made and used for reactor Neutronics calculation. (authors)

36 MATERIALS SCIENCE↗
DOE OSTI2019

Scalable Matrix-Free Adaptive Product-Convolution Approximation for Locally Translation-Invariant Operators

We present an adaptive grid matrix-free operator approximation scheme based on a "product-convolution" interpolation of convolution operators. This scheme is appropriate for operators that are locally translation-invariant, even if these operators are high rank or full rank. Such operators arise in Schur complement methods for solving partial differential equations (PDEs), as Hessians in PDE-constrained optimization and inverse problems, as integral operators, as covariance operators, and as Dirichlet-to-Neumann maps. Constructing the approximation requires computing the impulse responses of the operator to point sources centered on nodes in an adaptively refined grid of sample points. A randomized a posteriori error estimator drives the adaptivity. Once constructed, the approximation can be efficiently applied to vectors using the fast Fourier transform. The approximation can be efficiently converted to hierarchical matrix (H-matrix) format, then inverted or factorized using scalable H-matrix arithmetic. The quality of the approximation degrades gracefully as fewer sample points are used, allowing cheap lower quality approximations to be used as preconditioners. Furthermore, this yields an automated method to construct preconditioners for locally translation-invariant Schur complements. We directly address issues related to boundaries and prove that our scheme eliminates boundary artifacts. We test the scheme on a spatially varying blurring kernel, on the nonlocal component of an interface Schur complement for the Poisson operator, and on the data misfit Hessian for an advection dominated advection-diffusion inverse problem. Numerical results show that the scheme outperforms existing methods.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Spatial Signatures of Electron Correlation in Least-Squares Tensor Hypercontraction

Least Squares Tensor Hypercontraction (LS-THC) has received some attention in recent years as an approach to reduce the significant computational costs of wavefunc- tion based methods in quantum chemistry. However, previous work has demonstrated that the LS-THC factorization performs disproportionately worse in the description of wavefunction components (e.g. cluster amplitudes T 2 ) than Hamiltonian compo- nents (e.g. electron repulsion integrals (pq|rs)). This work develops novel theoretical methods to study the source of these errors in the context of the real-space T 2 kernel, and reports, for the first time, the existence of a “correlation feature” in the errors of the LS-THC representation of the “exchange-like” correlation energy EX and T 2 that is remarkably consistent across ten molecular species, three correlated wavefunctions, and four basis sets. This correlation feature portends the existence of a “pair-point kernel” missing in the usual LS-THC representation of the wavefunction, which critically depends upon pairs of grid points situated close to atoms and with inter-pair distances between one and two Bohr radii. These findings point the way for future LS-THC developments to address these shortcomings.

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

Simulation of electron Bernstein waves using FullWave with a 2D non-local hot plasma model

Hot plasma wave simulation capability is expanded in the FullWave code by updating the hybrid iterative solver in the code with a semi-implicit time stepping method. The new approach is used to simulate Electron Bernstein Wave (EBW) heating in over-dense spherical tokamak plasmas. The code’s hybrid iterative solver circumvents the prohibitive memory cost of direct methods by combining a time evolution of Maxwell’s equations with frequency-domain relaxation, while the conductivity kernel, calculated via 3D particle tracking, captures the essential non-local wave–particle interactions. One-dimensional EBW simulations verify the algorithm’s accuracy by demonstrating mode conversion from X-mode wave to EBW at the upper hybrid resonance and a strong cyclotron damping near the plasma core. Two-dimensional simulation reproduces the predicted short EBW wavelength and quantitatively matches the hot-plasma dispersion relation. This study demonstrates the fidelity of the hybrid solver for the electron cyclotron frequency range.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗