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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 523 records · Page 29
All sourcesNASA NTRSDOE OSTI
NASA NTRS1996

Algebraic Multigrid by Smoothed Aggregation for Second and Fourth Order Elliptic Problems

Multigrid methods are very efficient iterative solvers for system of algebraic equations arising from finite element and finite difference discretization of elliptic boundary value problems. The main principle of multigrid methods is to complement the local exchange of information in point-wise iterative methods by a global one utilizing several related systems, called coarse levels, with a smaller number of variables. The coarse levels are often obtained as a hierarchy of discretizations with different characteristic meshsizes, but this requires that the discretization is controlled by the iterative method. To solve linear systems produced by existing finite element software, one needs to create an artificial hierarchy of coarse problems. The principal issue is then to obtain computational complexity and approximation properties similar to those for nested meshes, using only information in the matrix of the system and as little extra information as possible. Such algebraic multigrid method that uses the system matrix only was developed by Ruge. The prolongations were based on the matrix of the system by partial solution from given values at selected coarse points. The coarse grid points were selected so that each point would be interpolated to via so-called strong connections. Our approach is based on smoothed aggregation introduced recently by Vanek. First the set of nodes is decomposed into small mutually disjoint subsets. A tentative piecewise constant interpolation (in the discrete sense) is then defined on those subsets as piecewise constant for second order problems, and piecewise linear for fourth order problems. The prolongation operator is then obtained by smoothing the output of the tentative prolongation and coarse level operators are defined variationally.

Vanek, Petr↗
DOE OSTI2021

Excitation dynamics in inductively coupled fluxonium circuits

We propose a near-term quantum simulator based on the fluxonium qubits inductively coupled to form a chain. This system provides long coherence time, large anharmonicity, and strong coupling, making it suitable to study Ising spin models. At the half-flux quantum sweet spot, the system is described by the transverse field Ising model (TFIM). We evaluate the propagation of qubit excitations through the system. As disorder increases, the excitations become localized. A single qubit measurement using the circuit QED methods is sufficient to identify localization transition without introducing tunable couplers. We argue that inductively coupled fluxoniums provide opportunities to study localization and many-body effects in highly coherent quantum systems.

Barış Özgüler, A.↗
DOE OSTI2022

Huzinaga projection embedding for efficient and accurate energies of systems with localized spin-densities

We demonstrate the accuracy and efficiency of the restricted open-shell and unrestricted formulation of the absolutely localized Huzinaga projection operator embedding method. Restricted open-shell and unrestricted Huzinaga projection embedding in the full system basis is formally exact to restricted open-shell and unrestricted Kohn–Sham density functional theory, respectively. By utilizing the absolutely localized basis, we significantly improve the efficiency of the method while maintaining high accuracy. Furthermore, the absolutely localized basis allows for high accuracy open-shell wave function methods to be embedded into a closed-shell density functional theory environment. The open-shell embedding method is shown to calculate electronic energies of a variety of systems to within 1 kcal/mol accuracy of the full system wave function result. For certain highly localized reactions, such as spin transition energies on transition metals, we find that very few atoms are necessary to include in the wave function region in order to achieve the desired accuracy. This extension further broadens the applicability of our absolutely localized Huzinaga level-shift projection operator method to include open-shell species. Here, we apply our method to several representative examples, such as spin splitting energies, catalysis on transition metals, and radical reactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1982

Fitting surfaces to scattered data

A variety of numerical methods for fitting a function to data given at a set of points scattered throughout a domain in the plane are surveyed. Four classes of methods are discussed: (1) global interpolation; (2) local interpolation; (3) global approximation; and (4) local approximation. Also, two-stage methods and contouring are discussed. The surfaces constructed include polynomials, spline functions, and rational functions, among others.

Schumaker, L. L.↗
NASA NTRS1983

Theory of interstellar medium diagnostics

The theoretical interpretation of observed interplanetary resonance luminescence patterns is used as one of the must promising methods to determine the state of the local interstellar medium (LISM). However, these methods lead to discrepant results that would be hard to understand in the framework of any physical LISM scenario. Assuming that the observational data are reliable, two possibilities which could help to resolve these discrepancies are discussed: (1) the current modeling of resonance luminescence patterns is unsatisfactory and has to be improved, and (2) the extrapolated interstellar parameters are not indicative of the unperturbed LISM state, but rather designate an intermediate state attained in the outer regions of the solar system. It is shown that a quantitative treatment of the neutral gas-plasma interaction effects in the interface between the heliospheric and the interstellar plasmas is of major importance for the correct understanding of the whole complex.

Fahr, H. J.↗
NASA NTRSDate not supplied

Adjoint-Based Minimization of X-59 Sonic Boom Noise Via Control Surfaces

A multidisciplinary design optimization methodology to directly minimize the ground-level noise generated by a supersonic aircraft's sonic boom is presented. A gradient-based optimizer is coupled with a Cartesian Euler flow solver and an atmospheric propagation tool to forge a unique design capability. Adjoint formulations for both the flow solver and propagation tool are also coupled to provide sensitivities in an efficient manner. The design method is demonstrated on the X-59 Low-Boom Flight Demonstrator by optimizing control surface deflections to improve ground-level noise while maintaining trimmed cruise flight. Two noise minimization examples and a noise maximization are presented. All optimized designs result in measurable improvement in the ground-level noise objective. Extensive surveys of the design space confirm that the optimization method is effective in finding a local optimum. Moreover, repeated application of the method with varying initial design points also demonstrates the robustness of the method.

ARMD↗
DOE OSTI2022

Local bilinear computation of Jacobi sets

Abstract We propose a novel method for the computation of Jacobi sets in 2D domains. The Jacobi set is a topological descriptor based on Morse theory that captures gradient alignments among multiple scalar fields, which is useful for multi-field visualization. Previous Jacobi set computations use piecewise linear approximations on triangulations that result in discretization artifacts like zig-zag patterns. In this paper, we utilize a local bilinear method to obtain a more precise approximation of Jacobi sets by preserving the topology and improving the geometry. Consequently, zig-zag patterns on edges are avoided, resulting in a smoother Jacobi set representation. Our experiments show a better convergence with increasing resolution compared to the piecewise linear method. We utilize this advantage with an efficient local subdivision scheme. Finally, our approach is evaluated qualitatively and quantitatively in comparison with previous methods for different mesh resolutions and across a number of synthetic and real-world examples.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2001

Simultaneous Aerodynamic Analysis and Design Optimization (SAADO) for a 3-D Flexible Wing

The formulation and implementation of an optimization method called Simultaneous Aerodynamic Analysis and Design Optimization (SAADO) are extended from single discipline analysis (aerodynamics only) to multidisciplinary analysis - in this case, static aero-structural analysis and applied to a simple 3-D wing problem. The method aims to reduce the computational expense incurred in performing shape optimization using state-of-the-art Computational Fluid Dynamics (CFD) flow analysis, Finite Element Method (FEM) structural analysis and sensitivity analysis tools. Results for this small problem show that the method reaches the same local optimum as conventional optimization. However, unlike its application to the rigid wing (single discipline analysis), the method, as implemented here, may not show significant reduction in the computational cost. Similar reductions were seen in the two-design-variable (DV) problem results but not in the 8-DV results given here.

Gumbert, Clyde R.↗
NASA NTRS1988

Nonconforming mortar element methods: Application to spectral discretizations

Spectral element methods are p-type weighted residual techniques for partial differential equations that combine the generality of finite element methods with the accuracy of spectral methods. Presented here is a new nonconforming discretization which greatly improves the flexibility of the spectral element approach as regards automatic mesh generation and non-propagating local mesh refinement. The method is based on the introduction of an auxiliary mortar trace space, and constitutes a new approach to discretization-driven domain decomposition characterized by a clean decoupling of the local, structure-preserving residual evaluations and the transmission of boundary and continuity conditions. The flexibility of the mortar method is illustrated by several nonconforming adaptive Navier-Stokes calculations in complex geometry.

Maday, Yvon↗
NASA NTRS1988

Immunocytochemical localization of glutamic acid decarboxylase (GAD) and substance P in neural areas mediating motion-induced emesis: Effects of vagal stimulation on GAD immunoreactivity

Immunocytochemical methods were employed to localize the neurotransmitter amino acid gamma-aminobutyric acid (GABA) by means of its biosynthetic enzyme glutamic acid decarboxylase (GAD) and the neuropeptide substance P in the area postrema (AP), area subpostrema (ASP), nucleus of the tractus solitarius (NTS), and gelatinous nucleus (GEL). In addition, electrical stimulation was applied to the night vagus nerve at the cervical level to assess the effects on GAD-immunoreactivity (GAR-IR). GAD-IR terminals and fibers were observed in the AP, ASP, NTS, and GEL. They showed pronounced density at the level of the ASP and gradual decrease towards the solitary complex. Nerve cells were not labelled in our preparations. Ultrastructural studies showed symmetric or asymmetric synaptic contracts between labelled terminals and non-immunoreactive dendrites, axons, or neurons. Some of the labelled terminals contained both clear- and dense-core vesicles. Our preliminary findings, after electrical stimulation of the vagus nerve, revealed a bilateral decrease of GAD-IR that was particularly evident at the level of the ASP. SP-immunoreactive (SP-IR) terminals and fibers showed varying densities in the AP, ASP, NTS, and GEL. In our preparations, the lateral sub-division of the NTS showed the greatest accumulation. The ASP showed medium density of immunoreactive varicosities and terminals and the AP and GEL displayed scattered varicose axon terminals. The electron microscopy revealed that all immunoreactive terminals contained clear-core vesicles which make symmetric or asymmetric synaptic contact with unlabelled dendrites. It is suggested that the GABAergic terminals might correspond to vagal afferent projections and that GAD/GABA and substance P might be co-localized in the same terminal allowing the possibility of a regulated release of the transmitters in relation to demands.

GABA↗
DOE OSTI2022

Phase retrieval and reconstruction of coherent synthesis by genetic algorithm

Abstract In the context of diffractive optics, phase retrieval is a heavily investigated process of recreating an entire complex electric field from partial amplitude-only information through iterative algorithms. However, existing methods can fall into local minima during reconstructions or struggle to recover unusual and novel electric field distributions. We present a numerical method based on a global-optimization genetic algorithm that reconstructs non-trivial electric field distributions from single diffracted intensity distributions. Diffraction and propagation of the optical fields over arbitrary distances is modeled through implementation of the angular spectrum technique. Additionally, a coherently-locked laser array system is used as an experimental case-study demonstrating 0.09 π phase reconstruction accuracy of initial laser parameters from single intensity images.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Quantum-inspired tempering for ground state approximation using artificial neural networks

A large body of work has demonstrated that parameterized artificial neural networks (ANNs) can efficiently describe ground states of numerous interesting quantum many-body Hamiltonians. However, the standard variational algorithms used to update or train the ANN parameters can get trapped in local minima, especially for frustrated systems and even if the representation is sufficiently expressive. We propose a parallel tempering method that facilitates escape from such local minima. This methods involves training multiple ANNs independently, with each simulation governed by a Hamiltonian with a different "driver" strength, in analogy to quantum parallel tempering, and it incorporates an update step into the training that allows for the exchange of neighboring ANN configurations. We study instances from two classes of Hamiltonians to demonstrate the utility of our approach using Restricted Boltzmann Machines as our parameterized ANN. The first instance is based on a permutation-invariant Hamiltonian whose landscape stymies the standard training algorithm by drawing it increasingly to a false local minimum. The second instance is four hydrogen atoms arranged in a rectangle, which is an instance of the second quantized electronic structure Hamiltonian discretized using Gaussian basis functions. We study this problem in a minimal basis set, which exhibits false minima that can trap the standard variational algorithm despite the problem’s small size. We show that augmenting the training with quantum parallel tempering becomes useful to finding good approximations to the ground states of these problem instances.

Albash, Tameem↗
NASA NTRS1972

Prediction of local and integrated heat transfer in nozzles using an integral turbulent boundary layer method

An empirical modification of an existing integral energy turbulent boundary layer method is proposed in order to improve the estimates of local heat transfer in converging-diverging nozzles and consequently, provide better assessments of the total or integrated heat transfer. The method involves the use of a modified momentum-heat analogy which includes an acceleration term comprising the nozzle geometry and free stream velocity. The original and modified theories are applied to heat transfer data from previous studies which used heated air in 30 deg - 15 deg, 45 deg - 15 deg, and 60 deg - 15 deg water-cooled nozzles.

Boldman, D. R.↗
DOE OSTI2020

Hybridization effect on the x-ray absorption spectra for actinide materials: Application to PuB 4

Studying the local moment and 5 f -electron occupations sheds insight into the electronic behavior in actinide materials. X-ray absorption spectroscopy (XAS) has been a powerful tool to reveal the valence electronic structure when assisted with theoretical calculations. However, the analysis currently taken in the community on the branching ratio of the XAS spectra generally does not account for the hybridization effects between local f orbitals and conduction states. In this paper, we discuss an approach which employs the density functional theory plus Gutzwiller rotationally invariant slave boson method to obtain a local Hamiltonian for the single-impurity Anderson model, and calculates the XAS spectra by the exact diagonalization (ED) method. A customized numerical routine was implemented for the ED XAS part of the calculation. By applying this technique to the recently discovered 5 f -electron topological Kondo insulator Pu B 4 , we determined the signature of 5 f -electronic correlation effects in the theoretical x-ray spectra. Furthermore, we found that the Pu 5 f - 6 d hybridization effect provides an extra channel to mix the j = 5 / 2 and 7 / 2 orbitals in the 5 f valence. As a consequence, the resulting electron occupation number and spin-orbit coupling strength deviate from the intermediate-coupling regime.

36 MATERIALS SCIENCE↗
NASA NTRS1993

Reliability enhancement of Navier-Stokes codes through convergence enhancement

Reduction of total computing time required by an iterative algorithm for solving Navier-Stokes equations is an important aspect of making the existing and future analysis codes more cost effective. Several attempts have been made to accelerate the convergence of an explicit Runge-Kutta time-stepping algorithm. These acceleration methods are based on local time stepping, implicit residual smoothing, enthalpy damping, and multigrid techniques. Also, an extrapolation procedure based on the power method and the Minimal Residual Method (MRM) were applied to the Jameson's multigrid algorithm. The MRM uses same values of optimal weights for the corrections to every equation in a system and has not been shown to accelerate the scheme without multigriding. Our Distributed Minimal Residual (DMR) method based on our General Nonlinear Minimal Residual (GNLMR) method allows each component of the solution vector in a system of equations to have its own convergence speed. The DMR method was found capable of reducing the computation time by 10-75 percent depending on the test case and grid used. Recently, we have developed and tested a new method termed Sensitivity Based DMR or SBMR method that is easier to implement in different codes and is even more robust and computationally efficient than our DMR method.

Choi, K.-Y.↗
NASA NTRS2020

Underlying Fundamentals of Kalman Filtering for River Network Modeling

The grand challenge of producing hydrometeorological estimates every time and everywhere has motivated the fusion of sparse observations with dense numerical models, with a particular interest on discharge in river modeling. Ensemble methods are largely preferred as they enable the estimation of error properties, but at the expense of computational load and generally with underestimations. These imperfect stochastic estimates motivate the use of correction methods, that is, error localization and inflation, although the physical justifications for their optimality are limited. The purpose of this study is to use one of the simplest forms of data assimilation when applied to river modeling and reveal the underlying mechanisms impacting its performance. Our framework based on assimilating daily averaged in situ discharge measurements to correct daily averaged runoff was tested over a 4-yr case study of two rivers in Texas. Results show that under optimal conditions of inflation and localization, discharge simulations are consistently improved such that the mean values of Nash–Sutcliffe efficiency are enhanced from211.32 to 0.55 at observed gauges and from212.24 to21.10 at validation gauges. Yet, parameters controlling the inflation and the localization have a large impact on the performance. Further investigations of these sensitivities showed that optimal inflation occurs when compensating exactly for discrepancies in the magnitude of errors while optimal localization matches the distance traveled during one assimilation window. These results may be applicable to more advanced data assimilation methods as well as for larger applications motivated by upcoming river-observing satellite missions, such as NASA’s Surface Water and Ocean Topography mission.

Streamflow↗
NASA NTRS2009

An Amplitude-Based Estimation Method for International Space Station (ISS) Leak Detection and Localization Using Acoustic Sensor Networks

The development of a robust and efficient leak detection and localization system within a space station environment presents a unique challenge. A plausible approach includes the implementation of an acoustic sensor network system that can successfully detect the presence of a leak and determine the location of the leak source. Traditional acoustic detection and localization schemes rely on the phase and amplitude information collected by the sensor array system. Furthermore, the acoustic source signals are assumed to be airborne and far-field. Likewise, there are similar applications in sonar. In solids, there are specialized methods for locating events that are used in geology and in acoustic emission testing that involve sensor arrays and depend on a discernable phase front to the received signal. These methods are ineffective if applied to a sensor detection system within the space station environment. In the case of acoustic signal location, there are significant baffling and structural impediments to the sound path and the source could be in the near-field of a sensor in this particular setting.

Tian, Jialin↗
DOE OSTI2026

Multidimensional scaling informed by F -statistic: Visualizing grouped microbiome data with inference

Multidimensional scaling (MDS) is a widely used dimensionality reduction technique in microbial ecology data analysis that captures the multivariate structure of the data while preserving pairwise distances between samples. While improvements in MDS have enhanced the ability to reveal group-specific data patterns, these MDS-based methods require prior assumptions for inference, limiting their application in general microbiome analysis. Here, in this study, we introduce a new MDS-based ordination method, “F-informed MDS,” which configures the data distribution based on the F-statistic, the ratio of dispersion between groups sharing common and different characteristics. Using semisynthetic datasets, we demonstrate that the proposed method is robust to hyperparameter selection while maintaining statistical significance throughout the ordination process. Various quality metrics for evaluating dimensionality reduction confirm that F-informed MDS is comparable to state-of-the-art methods in preserving both local and global data structures. Its application to a diatom-associated bacterial community suggests the role of this new method in interpreting the community’s response to the host. Our approach offers a well-founded refinement of MDS that aligns with statistical test results, which can be beneficial for broader multidimensional data analyses in microbiology and ecology. This new visualization tool can be incorporated into standard microbiome data analyses.

Biological and medical sciences↗