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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 973 records · Page 54
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Efficient Solution Methods for Large-scale Optimization Problems Constrained by Time-dependent Partial Differential Equations (Final Report)

The objectives of this project are to devise and analyze efficient solvers for several classes of PDE- constrained optimization problems. The project was initially focused on, but not restricted to time- dependent PDE-constraints such as parabolic equations, time-dependent fluid flows (Navier-Stokes equations), hyperbolic equations (Burgers equation, shallow water equations). Other constraints considered are PDEs with stochastic coefficients. Additional elements of interest are the handling of problems with control and/or state inequality constraints or non-differentiable regularization terms, and boundary controls. A direction of work not initially listed among the goals, which was triggered by conversations with DOE scientists from the Sandia National Labs, is to develop efficient solvers for optimization- based domain-decomposition PDE-solvers. Also targeted in the project are a number of technical issues necessary for facilitating the integration of the methods resulted from this project with existing high-performance packages developed at DOE national labs; this integration is expected to further enable the scientific community to use the novel methods. An example of such a task is the need to develop algebraic multigrid (AMG) versions of the algorithms. A list of accomplishments in several areas is detailed as well as a list of publications.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1981

Analysis and computation of three-dimensional flow in strongly curved ducts

Numerical solutions are presented for three-dimensional laminar and turbulent flow in curved ducts of rectangular cross section and significant curvature. The analysis is based on a primary-secondary velocity decomposition in a given coordinate system, and leads to approximate governing equations which correct an a priori inviscid solution for viscous effects, secondary flows, total pressure distortion, heat transfer, and internal flow blockage and losses. Solution of the correction equations is accomplished as an initial-value problem in space using an implicit forward-marching technique. The overall solution procedure requires significantly less computational effort than Navier-Stokes algorithms. The present solution procedure is effective even with the extreme local mesh resolution which is necessary to resolve near-wall sublayer regions in turbulent flow calculations. Computed solutions for both laminar and turbulent flow compare very favorably with available analytical and experimental results.

Kreskovsky, J. P.↗
NASA NTRS1998

Data Mining and Optimization Tools for Developing Engine Parameters Tools

This project was awarded for understanding the problem and developing a plan for Data Mining tools for use in designing and implementing an Engine Condition Monitoring System. From the total budget of $5,000, Tricia and I studied the problem domain for developing ail Engine Condition Monitoring system using the sparse and non-standardized datasets to be available through a consortium at NASA Lewis Research Center. We visited NASA three times to discuss additional issues related to dataset which was not made available to us. We discussed and developed a general framework of data mining and optimization tools to extract useful information from sparse and non-standard datasets. These discussions lead to the training of Tricia Erhardt to develop Genetic Algorithm based search programs which were written in C++ and used to demonstrate the capability of GA algorithm in searching an optimal solution in noisy datasets. From the study and discussion with NASA LERC personnel, we then prepared a proposal, which is being submitted to NASA for future work for the development of data mining algorithms for engine conditional monitoring. The proposed set of algorithm uses wavelet processing for creating multi-resolution pyramid of the data for GA based multi-resolution optimal search. Wavelet processing is proposed to create a coarse resolution representation of data providing two advantages in GA based search: 1. We will have less data to begin with to make search sub-spaces. 2. It will have robustness against the noise because at every level of wavelet based decomposition, we will be decomposing the signal into low pass and high pass filters.

Dhawan, Atam P.↗
DOE OSTI2024

A flexible class of priors for orthonormal matrices with basis function-specific structure

Statistical modeling of high-dimensional matrix-valued data motivates the use of a low-rank representation that simultaneously summarizes key characteristics of the data and enables dimension reduction. Low-rank representations commonly factor the original data into the product of orthonormal basis functions and weights, where each basis function represents an independent feature of the data. However, the basis functions in these factorizations are typically computed using algorithmic methods that cannot quantify uncertainty or account for basis function correlation structure a priori. While there exist Bayesian methods that allow for a common correlation structure across basis functions, empirical examples motivate the need for basis function-specific dependence structure. We propose a prior distribution for orthonormal matrices that can explicitly model basis function-specific structure. The prior is used within a general probabilistic model for singular value decomposition to conduct posterior inference on the basis functions while accounting for measurement error and fixed effects. We discuss how the prior specification can be used for various scenarios and demonstrate favorable model properties through synthetic data examples. Finally, we apply our method to two-meter air temperature data from the Pacific Northwest, enhancing our understanding of the Earth system’s internal variability.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Molecular dipole moment learning via rotationally equivariant derivative kernels in molecular-orbital-based machine learning

This study extends the accurate and transferable molecular-orbital-based machine learning (MOB-ML) approach to modeling the contribution of electron correlation to dipole moments at the cost of Hartree–Fock computations. A MOB pairwise decomposition of the correlation part of the dipole moment is applied, and these pair dipole moments could be further regressed as a universal function of MOs. The dipole MOB features consist of the energy MOB features and their responses to electric fields. An interpretable and rotationally equivariant derivative kernel for Gaussian process regression (GPR) is introduced to learn the dipole moment more efficiently. The proposed problem setup, feature design, and ML algorithm are shown to provide highly accurate models for both dipole moments and energies on water and 14 small molecules. To demonstrate the ability of MOB-ML to function as generalized density-matrix functionals for molecular dipole moments and energies of organic molecules, we further apply the proposed MOB-ML approach to train and test the molecules from the QM9 dataset. The application of local scalable GPR with Gaussian mixture model unsupervised clustering GPR scales up MOB-ML to a large-data regime while retaining the prediction accuracy. In addition, compared with the literature results, MOB-ML provides the best test mean absolute errors of 4.21 mD and 0.045 kcal/mol for dipole moment and energy models, respectively, when training on 110 000 QM9 molecules. The excellent transferability of the resulting QM9 models is also illustrated by the accurate predictions for four different series of peptides.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Pre-conditioned BFGS-based uncertainty quantification in elastic full-waveform inversion

SUMMARY Full-waveform inversion has become an essential technique for mapping geophysical subsurface structures. However, proper uncertainty quantification is often lacking in current applications. In theory, uncertainty quantification is related to the inverse Hessian (or the posterior covariance matrix). Even for common geophysical inverse problems its calculation is beyond the computational and storage capacities of the largest high-performance computing systems. In this study, we amend the Broyden–Fletcher–Goldfarb–Shanno (BFGS) algorithm to perform uncertainty quantification for large-scale applications. For seismic inverse problems, the limited-memory BFGS (L-BFGS) method prevails as the most efficient quasi-Newton method. We aim to augment it further to obtain an approximate inverse Hessian for uncertainty quantification in FWI. To facilitate retrieval of the inverse Hessian, we combine BFGS (essentially a full-history L-BFGS) with randomized singular value decomposition to determine a low-rank approximation of the inverse Hessian. Setting the rank number equal to the number of iterations makes this solution efficient and memory-affordable even for large-scale problems. Furthermore, based on the Gauss–Newton method, we formulate different initial, diagonal Hessian matrices as pre-conditioners for the inverse scheme and compare their performances in elastic FWI applications. We highlight our approach with the elastic Marmousi benchmark model, demonstrating the applicability of pre-conditioned BFGS for large-scale FWI and uncertainty quantification.

58 GEOSCIENCES↗
DOE OSTI2017

ShiftNMFk 1.2

The ShiftNMFk1.2 code, or as we call it, GreenNMFk, represents a hybrid algorithm combining unsupervised adaptive machine learning and Green's function inverse method. GreenNMFk allows an efficient and high performance de-mixing and feature extraction of a multitude of nonnegative signals that change their shape propagating through the medium. The signals are mixed and recorded by a network of uncorrelated sensors. The code couples Non-negative Matrix Factorization (NMF) and inverse-analysis Green's functions method. GreenNMF synergistically performs decomposition of the recorded mixtures, finds the number of the unknown sources and uses the Green's function of the governing partial differential equation to identify the unknown sources and their charecteristics. GreenNMF can be applied directly to any problem controlled by a known partial-differential parabolic equation where mixtures of an unknown number of sources are measured at multiple locations. Full GreenNMFk method is a subject LANL U.S. Patent application S133364.000 August, 2017. The ShiftNMFk 1.2 version here is a toy version of this method that can work with a limited number of unknown sources (4 or less).

Alexandrov, BoianS.↗
DOE OSTI2022

Physics Informed Neural Networks as Computational Physics Emulators

This report is a brief overview and evaluation of Physics Informed Neural Networks (PINNs). Karniadakis and co-workers, e.g., Karniadakis et al. (2021) assert that the PINNs approach integrates seamlessly both data and mathematical physics models, even in partially understood, uncertain and high-dimensional contexts. They further claim that PINNs are effective and efficient for ill-posed and inverse problems, and when combined with domain decomposition, are scalable to large problems and a tool to discover hidden physics. While they demonstrate the capabilities in specific academic instances, their overarching claims about PINNs seem to be an overstatement, at least at the current time. We have briefly considered a few of the limitations of PINNs in this investigation. It is not clear to us if the PINNs approach can ever be competitive with approaches that use specialized algorithms to achieve high-accuracy solutions of governing equations and other techniques that can combine observational data with such solutions. As an example of the latter, consistent with the principles of Bayesian inference, data assimilation, or more generally data-model fusion, is a process that fuses observational data typically with a computational model that respects certain constraints such as conservation laws. For example, improvements in observational network combined with data assimilation have been key in improving weather predictions over the past four decades Kalnay (2003).

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1994

Parallel DSMC Solution of Three-Dimensional Flow Over a Finite Flat Plate

This paper describes a parallel implementation of the direct simulation Monte Carlo (DSMC) method. Runtime library support is used for scheduling and execution of communication between nodes, and domain decomposition is performed dynamically to maintain a good load balance. Performance tests are conducted using the code to evaluate various remapping and remapping-interval policies, and it is shown that a one-dimensional chain-partitioning method works best for the problems considered. The parallel code is then used to simulate the Mach 20 nitrogen flow over a finite-thickness flat plate. It is shown that the parallel algorithm produces results which compare well with experimental data. Moreover, it yields significantly faster execution times than the scalar code, as well as very good load-balance characteristics.

Nance, Robert P.↗
NASA NTRS1997

Parallelization of the Implicit RPLUS Algorithm

The multiblock reacting Navier-Stokes flow solver RPLUS2D was modified for parallel implementation. Results for non-reacting flow calculations of this code indicate parallelization efficiencies greater than 84% are possible for a typical test problem. Results tend to improve as the size of the problem increases. The convergence rate of the scheme is degraded slightly when additional artificial block boundaries are included for the purpose of parallelization. However, this degradation virtually disappears if the solution is converged near to machine zero. Recommendations are made for further code improvements to increase efficiency, correct bugs in the original version, and study decomposition effectiveness.

Orkwis, Paul D.↗
DOE OSTI2020

Progress on Associate-Particle Imaging Algorithms, 2020

The present work describes progress on the development of imaging algorithms that use fast neutron signatures acquired using the associated-particle imaging (API) method. The present work complements ongoing work to develop neutron source and detector hardware to enable field inspection by investigating algorithms that are capable of discriminating between critical materials or extracting three-dimensional geometrical information from single-sided or transmission measurements. The present work is divided into three approaches:(1)Iterative reconstruction of inelastic gamma-ray emissions to perform three-dimensional time-of-flight imaging in a single view in either transmission or backscatter configurations. Iterative reconstruction enables image resolution better than the inherent TOF resolution.(2)Decomposition of registered neutron and x ray radiographs into an assumed material list for each pixel in the image.(3)Material identification using full spectral analysis that includes the emergent neutron and gamma ray energies, times, and angles.Progress for each approach is summarized for fiscal year 2020.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2011

Quantifying Errors in TRMM-Based Multi-Sensor QPE Products Over Land in Preparation for GPM

Determining uncertainties in satellite-based multi-sensor quantitative precipitation estimates over land of fundamental importance to both data producers and hydro climatological applications. ,Evaluating TRMM-era products also lays the groundwork and sets the direction for algorithm and applications development for future missions including GPM. QPE uncertainties result mostly from the interplay of systematic errors and random errors. In this work, we will synthesize our recent results quantifying the error characteristics of satellite-based precipitation estimates. Both systematic errors and total uncertainties have been analyzed for six different TRMM-era precipitation products (3B42, 3B42RT, CMORPH, PERSIANN, NRL and GSMap). For systematic errors, we devised an error decomposition scheme to separate errors in precipitation estimates into three independent components, hit biases, missed precipitation and false precipitation. This decomposition scheme reveals hydroclimatologically-relevant error features and provides a better link to the error sources than conventional analysis, because in the latter these error components tend to cancel one another when aggregated or averaged in space or time. For the random errors, we calculated the measurement spread from the ensemble of these six quasi-independent products, and thus produced a global map of measurement uncertainties. The map yields a global view of the error characteristics and their regional and seasonal variations, reveals many undocumented error features over areas with no validation data available, and provides better guidance to global assimilation of satellite-based precipitation data. Insights gained from these results and how they could help with GPM will be highlighted.

Peters-Lidard, Christa D.↗
NASA NTRS1994

Parallelization of the Implicit RPLUS Algorithm

The multiblock reacting Navier-Stokes flow-solver RPLUS2D was modified for parallel implementation. Results for non-reacting flow calculations of this code indicate parallelization efficiencies greater than 84% are possible for a typical test problem. Results tend to improve as the size of the problem increases. The convergence rate of the scheme is degraded slightly when additional artificial block boundaries are included for the purpose of parallelization. However, this degradation virtually disappears if the solution is converged near to machine zero. Recommendations are made for further code improvements to increase efficiency, correct bugs in the original version, and study decomposition effectiveness.

Orkwis, Paul D.↗
DOE OSTI2022

GSoFa: Scalable Sparse Symbolic LU Factorization on GPUs

Decomposing a matrix $\mathbf {A}$ into a lower matrix $\mathbf {L}$ and an upper matrix $\mathbf {U}$, which is also known as LU decomposition, is an essential operation in numerical linear algebra. For a sparse matrix, LU decomposition often introduces more nonzero entries in the $\mathbf {L}$ and $\mathbf {U}$ factors than in the original matrix. A symbolic factorization step is needed to identify the nonzero structures of $\mathbf {L}$ and $\mathbf {U}$ matrices. Attracted by the enormous potentials of the Graphics Processing Units (GPUs), an array of efforts have surged to deploy various LU factorization steps except for the symbolic factorization, to the best of our knowledge, on GPUs. This article introduces gSoFa, the first GPU-based symbolic factorization design with the following three optimizations to enable scalable LU symbolic factorization for nonsymmetric pattern sparse matrices on GPUs. First, here we introduce a novel fine-grained parallel symbolic factorization algorithm that is well suited for the Single Instruction Multiple Thread (SIMT) architecture of GPUs. Second, we tailor supernode detection into a SIMT friendly process and strive to balance the workload, minimize the communication and saturate the GPU computing resources during supernode detection. Third, we introduce a three-pronged optimization to reduce the excessive space consumption problem faced by multi-source concurrent symbolic factorization. Taken together, gSoFa achieves up to 31× speedup from 1 to 44 Summit nodes (6 to 264 GPUs) and outperforms the state-of-the-art CPU project, on average, by 5×. Notably, gSoFa also achieves up to 47 percent of the peak memory throughput of a V100 GPU in the Summit Supercomputer.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

CORRECTING FOR INTERSTELLAR SCATTERING DELAY IN HIGH-PRECISION PULSAR TIMING: SIMULATION RESULTS

Light travel time changes due to gravitational waves (GWs) may be detected within the next decade through precision timing of millisecond pulsars. Removal of frequency-dependent interstellar medium (ISM) delays due to dispersion and scattering is a key issue in the detection process. Current timing algorithms routinely correct pulse times of arrival (TOAs) for time-variable delays due to cold plasma dispersion. However, none of the major pulsar timing groups correct for delays due to scattering from multi-path propagation in the ISM. Scattering introduces a frequency-dependent phase change in the signal that results in pulse broadening and arrival time delays. Any method to correct the TOA for interstellar propagation effects must be based on multi-frequency measurements that can effectively separate dispersion and scattering delay terms from frequency-independent perturbations such as those due to a GW. Cyclic spectroscopy, first described in an astronomical context by Demorest (2011), is a potentially powerful tool to assist in this multi-frequency decomposition. As a step toward a more comprehensive ISM propagation delay correction, we demonstrate through a simulation that we can accurately recover impulse response functions (IRFs), such as those that would be introduced by multi-path scattering, with a realistic signal-to-noise ratio (S/N). We demonstrate that timing precision is improved when scatter-corrected TOAs are used, under the assumptions of a high S/N and highly scattered signal. We also show that the effect of pulse-to-pulse “jitter” is not a serious problem for IRF reconstruction, at least for jitter levels comparable to those observed in several bright pulsars.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Accurate simulation of direct laser acceleration in a laser wakefield accelerator

In a laser wakefield accelerator (LWFA), an intense laser pulse excites a plasma wave that traps and accelerates electrons to relativistic energies. When the pulse overlaps the accelerated electrons, it can enhance the energy gain through direct laser acceleration (DLA) by resonantly driving the betatron oscillations of the electrons in the plasma wave. The traditional particle-in-cell (PIC) algorithm, although often the tool of choice to study DLA, contains inherent errors due to numerical dispersion and the time staggering of the electric and magnetic fields. Furthermore, conventional PIC implementations cannot reliably disentangle the fields of the plasma wave and laser pulse, which obscures interpretation of the dominant acceleration mechanism. Here, a customized field solver that reduces errors from both numerical dispersion and time staggering is used in conjunction with a field decomposition into azimuthal modes to perform PIC simulations of DLA in an LWFA. Comparisons with traditional PIC methods, model equations, and experimental data show improved accuracy with the customized solver and convergence with an order-of-magnitude fewer cells. Furthermore, the azimuthal-mode decomposition reveals that the most energetic electrons receive comparable energy from DLA and LWFA.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS1989

A dual potential formulation of the Navier-Stokes equations

A dual potential formulation for numerically solving the Navier-Stokes equations is developed and presented. The velocity field is decomposed using a scalar and vector potential. Vorticity and dilatation are used as the dependent variables in the momentum equations. Test cases in two dimensions verify the capability to solve flows using approximations from potential flow to full Navier-Stokes simulations. A three-dimensional incompressible flow formulation is also described. An interesting feature of this approach to solving the Navier-Stokes equations is the decomposition of the velocity field into a rotational part (vector potential) and an irrotational part (scalar potential). The Helmholtz decomposition theorem allows this splitting of the velocity field. This approach has had only limited use since it increases the number of dependent variables in the solution. However, it has often been used for incompressible flows where the solution scheme is known to be fast and accurate. This research extends the usage of this method to fully compressible Navier-Stokes simulations by using the dilatation variable along with vorticity. A time-accurate, iterative algorithm is used for the uncoupled solution of the governing equations. Several levels of flow approximation are available within the framework of this method. Potential flow, Euler and full Navier-Stokes solutions are possible using the dual potential formulation. Solution efficiency can be enhanced in a straightforward way. For some flows, the vorticity and/or dilatation may be negligible in certain regions (e.g., far from a viscous boundary in an external flow). It is possible to drop the calculation of these variables then and optimize the solution speed. Also, efficient Poisson solvers are available for the potentials. The relative merits of non-primitive variables versus primitive variables for solution of the Navier-Stokes equations are also discussed.

Gegg, S. G.↗
NASA NTRS1998

Charon Message-Passing Toolkit for Scientific Computations

The Charon toolkit for piecemeal development of high-efficiency parallel programs for scientific computing is described. The portable toolkit, callable from C and Fortran, provides flexible domain decompositions and high-level distributed constructs for easy translation of serial legacy code or design to distributed environments. Gradual tuning can subsequently be applied to obtain high performance, possibly by using explicit message passing. Charon also features general structured communications that support stencil-based computations with complex recurrences. Through the separation of partitioning and distribution, the toolkit can also be used for blocking of uni-processor code, and for debugging of parallel algorithms on serial machines. An elaborate review of recent parallelization aids is presented to highlight the need for a toolkit like Charon. Some performance results of parallelizing the NAS Parallel Benchmark SP program using Charon are given, showing good scalability.

VanderWijngaart, Rob F.↗