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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
DOE OSTI2023

A Unification Framework for Euclidean and Hyperbolic Graph Neural Networks

Hyperbolic neural networks have recently gained significant attention due to their promising results on several graph problems including node classification and link prediction. The primary reason for this success is the effectiveness of hyperbolic space in capturing the inherent hierarchy of graph datasets. However, they are limited in terms of generalization, scalability, and have inferior performance when applied to non-hierarchical datasets. In this paper, we take a completely different perspective for modeling hyperbolic networks and answer the following question: is an Euclidean model able to approximate a function or behavior in the hyperbolic space? Extending the universal approximation theory developed for Euclidean models, We draw an analogy from the hyperbolic components to the Euclidean counterparts and conclude that, in order to capture hierarchical features, it is possible to generalize hyperbolic models to be a special case of Euclidean models with the proposed Pseudo-Poincaré technique. We applied our non-linear hyperbolic normalization to the current state-of-the-art homogeneous and multi-relational graph networks and demonstrate significant improvements in performance compared to both Euclidean and hyperbolic counterparts. The primary impact of this work lies in its ability to capture hierarchical features in the Euclidean space, and thus, can replace hyperbolic networks without any loss in performance metrics while simultaneously leveraging the power of Euclidean networks such as interpretability and efficient execution of various model components.

Khatir, Mehrdad↗
NASA NTRS2021

Characterizing the Aging of Alphasense NO2 Sensors in Long-term Field Deployments

Low-cost NO2 sensors have been widely deployed for atmospheric sampling. While their initial performance has been characterized, few studies have examined their long-term degradation. This study focused on the performance of Alphasense low-cost NO2 sensors (NO2-B42F and NO2-B43F) over 4 years (2016–2020). A total of 29 NO2 sensors from 10 batches were collocated 78 times at two sites with reference instruments. Raw signals from “functional” NO2 sensors correlated linearly with reference NO2 concentrations. After long-term deployment, sensor raw signals started to deviate from reference NO2 concentrations due to sensor aging, an accumulated effect after sensor unpacking. Several sensors eventually became “non-functional” as sensor raw signals showed no correlation with reference NO2 concentrations. Sensor aging and non-functionality may be primarily caused by expiration of the ozone (O3) scrubber built into these sensors so that sensors responded to both ambient NO2 and O3. The influence of O3 on sensor response is quantified through the permutation importance method. Most of the sensors are non-functional after approximately 200–400 days of deployment, and no sensor was functional after 400 days of deployment. This result agrees well with the estimated lifetime of the built-in ozone scrubbers considering the ambient ozone concentration in the Pittsburgh area where these sensors were deployed. To ensure reliable data quality in long-term field deployments, we recommend collocating NO2 sensors with reference instruments regularly after 200–400 days of deployment to identify and replace non-functional sensors in a timely manner.

NO2sensors↗
DOE OSTI2021

Time-dependent orbital-free density functional theory: Background and Pauli kernel approximations

Time-dependent orbital-free density functional theory (DFT) is an efficient method for calculating the dynamic properties of large-scale quantum systems due to the low computational cost compared to standard time-dependent DFT. In this work, we formalize this method by mapping the real system of interacting fermions onto a fictitious system of noninteracting bosons. The dynamic Pauli potential and associated kernel emerge as key ingredients of time-dependent orbital-free DFT. Using the uniform electron gas as a model system, we derive an approximate frequency-dependent Pauli kernel. Pilot calculations suggest that space nonlocality is a key feature for this kernel. Nonlocal terms arise already in the second-order expansion with respect to unitless frequency and reciprocal space variable ($\frac{ω}{qk_F}$ and $\frac{q}{2k_F}$, respectively). Given the encouraging performance of the proposed kernel, we expect it will lead to more accurate orbital-free DFT simulations of nanoscale systems out of equilibrium. Additionally, the proposed path to formulate nonadiabatic Pauli kernels presents several avenues for further improvements which can be exploited in future work to improve the results.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Automation of Active Space Selection for Multireference Methods via Machine Learning on Chemical Bond Dissociation

Predicting and understanding the chemical bond is one of the major challenges of computational quantum chemistry. Kohn–Sham density functional theory (KS-DFT) is the most common method, but approximate density functionals may not be able to describe systems where multiple electronic configurations are equally important. Multiconfigurational wave functions, on the other hand, can provide a detailed understanding of the electronic structures and chemical bonds of such systems. In the complete active space self-consistent field (CASSCF) method, one performs a full configuration interaction calculation in an active space consisting of active electrons and active orbitals. However, CASSCF and its variants require the selection of these active spaces. This choice is not black box; it requires significant experience and testing by the user, and thus active space methods are not considered particularly user-friendly and are employed only by a minority of quantum chemists. Our goal is to popularize these methods by making it easier to make good active space choices. Here, we present a machine learning protocol that performs an automated selection of active spaces for chemical bond dissociation calculations of main group diatomic molecules. The protocol shows high prediction performance for a given target system as long as a properly correlated system is chosen for training. Good active spaces are correctly predicted with a considerably better success rate than random guess (larger than 80% precision for most systems studied). Our automated machine learning protocol shows that a “black-box” mode is possible for facilitating and accelerating the large-scale calculations on multireference systems where single-reference methods such as KS-DFT cannot be applied.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2011

Ares I-X In-Flight Modal Identification

Operational modal analysis is a procedure that allows the extraction of modal parameters of a structure in its operating environment. It is based on the idealized premise that input to the structure is white noise. In some cases, when free decay responses are corrupted by unmeasured random disturbances, the response data can be processed into cross-correlation functions that approximate free decay responses. Modal parameters can be computed from these functions by time domain identification methods such as the Eigenvalue Realization Algorithm (ERA). The extracted modal parameters have the same characteristics as impulse response functions of the original system. Operational modal analysis is performed on Ares I-X in-flight data. Since the dynamic system is not stationary due to propellant mass loss, modal identification is only possible by analyzing the system as a series of linearized models over short periods of time via a sliding time-window of short time intervals. A time-domain zooming technique was also employed to enhance the modal parameter extraction. Results of this study demonstrate that free-decay time domain modal identification methods can be successfully employed for in-flight launch vehicle modal extraction.

Bartkowicz, Theodore J.↗
DOE OSTI2018

Collapse of the electron gas from three to two dimensions in Kohn-Sham density functional theory

Here under pressure, a quasi-2D electron gas can collapse toward the true 2D limit. In this limit, the exact exchange-correlation energy per electron has a known finite limit, but general-purpose semilocal approximate density functionals, like the local density approximation (LDA) and Perdew-Burke-Ernzerhof generalized gradient approximation (PBE GGA), are known to diverge to minus infinity. Here we consider a model density for a non-interacting electron gas confined to a thickness $L$ by infinite-barrier walls, with a fixed 2D density $1/(\pi (r_s^{\text{2D}})^2)$, and $r_s^{\text{2D}}=4$ Bohr. We estimate that LDA, PBE, and the strongly constrained and appropriately normed (SCAN) meta-GGA are accurate for the exchange-correlation energy over a wide quasi-2D range, $1.5< L/r_s^{\text{2D}} < 3.85$, but not for smaller $L$. Of these functionals, only SCAN tends to a finite limit when $L$ tends to 0. Since the non-interacting kinetic energy, treated exactly in Kohn-Sham theory, dominates in this limit within a deformable jellium model, all of the general-purpose functionals can estimate the pressure required to achieve any thickness (with SCAN and LDA better than PBE). This pressure vanishes around $L/r_s^{\text{2D}} = 3.85$, where the 3D electron density is roughly that of the valence electrons in metallic potassium, and reaches about 20 GPa at $L/r_s^{\text{2D}} = 1.5$ and 400 GPa at $L/r_s^{\text{2D}} = 0.6$.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Exploiting Kronecker structure in exponential integrators: Fast approximation of the action of φ $-$functions of matrices via quadrature

Here, in this article, we propose an algorithm for approximating the action of φ $-$ functions of matrices against vectors, which is a key operation in exponential time integrators. In particular, we consider matrices with Kronecker sum structure, which arise from problems admitting a tensor product representation. The method is based on quadrature approximations of the integral form of the φ $-$ functions combined with a scaling and modified squaring method. Owing to the Kronecker sum representation, only actions of 1D matrix exponentials are needed at each quadrature node and assembly of the full matrix can be avoided. Additionally, we derive a priori bounds for the quadrature error, which show that, as expected by classical theory, the rate of convergence of our method is supergeometric. Guided by our analysis, we construct a fast and robust method for estimating the optimal scaling factor and number of quadrature nodes that minimizes the total cost for a prescribed error tolerance. We investigate the performance of our algorithm by solving several linear and semilinear time-dependent problems in 2D and 3D. The results show that our method is accurate and orders of magnitude faster than the current state-of-the-art.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1976

On the use of Pade approximants to represent unsteady aerodynamic loads for arbitrarily small motions of wings

The general behavior of unsteady airloads in the frequency domain is explained. Based on this, a systematic procedure is described whereby the airloads, produced by completely arbitrary, small, time-dependent motions of a thin lifting surface in an airstream, can be predicted. This scheme employs as raw materials any of the unsteady linearized theories that have been mechanized for simple harmonic oscillations. Each desired aerodynamic transfer function is approximated by means of an appropriate Pade approximant, that is, a rational function of finite degree polynomials in the Laplace transform variable. Although these approximations have many uses, they are proving especially valuable in the design of automatic control systems intended to modify aeroelastic behavior.

Vepa, R.↗
DOE OSTI2019

A Semi-Lagrangian Spectral Method for the Vlasov–Poisson System Based on Fourier, Legendre and Hermite Polynomials

In this study, we apply a semi-Lagrangian spectral method for the Vlasov–Poisson system, previously designed for periodic Fourier discretizations, by implementing Legendre polynomials and Hermite functions in the approximation of the distribution function with respect to the velocity variable. We discuss second-order accurate-in-time schemes, obtained by coupling spectral techniques in the space–velocity domain with a BDF time-stepping scheme. The resulting method possesses good conservation properties, which have been assessed by a series of numerical tests conducted on some standard benchmark problems including the two-stream instability and the Landau damping test cases. In the Hermite case, we also investigate the numerical behavior in dependence of a scaling parameter in the Gaussian weight. Confirming previous results from the literature, our experiments for different representative values of this parameter, indicate that a proper choice may significantly impact on accuracy, thus suggesting that suitable strategies should be developed to automatically update the parameter during the time-advancing procedure.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1975

Compression of ephemerides

An algorithm is proposed for generating sequences of Chebyshev series which are the best approximations of an astronomical ephemeris in the sense of Chebyshev over large intervals of time. The criterion for a polynomial approximation of a function to be the best polynomial approximation of the function is that the error function present certain rippling characteristics as described by Remez (1957). General features of the program in PL/1 are described.

Deprit, A.↗
NASA NTRS1984

Rational-spline approximation with automatic tension adjustment

An algorithm for weighted least-squares approximation with rational splines is presented. A rational spline is a cubic function containing a distinct tension parameter for each interval defined by two consecutive knots. For zero tension, the rational spline is identical to a cubic spline; for very large tension, the rational spline is a linear function. The approximation algorithm incorporates an algorithm which automatically adjusts the tension on each interval to fulfill a user-specified criterion. Finally, an example is presented comparing results of the rational spline with those of the cubic spline.

Schiess, J. R.↗
NASA NTRS1990

Linear and non-linear dynamic models of a geared rotor-bearing system

A three degree of freedom non-linear model of a geared rotor-bearing system with gear backlash and radial clearances in rolling element bearings is proposed here. This reduced order model can be used to describe the transverse-torsional motion of the system. It is justified by comparing the eigen solutions yielded by corresponding linear model with the finite element method results. Nature of nonlinearities in bearings is examined and two approximate nonlinear stiffness functions are proposed. These approximate bearing models are verified by comparing their frequency responses with the results given by the exact form of nonlinearity. The proposed nonlinear dynamic model of the geared rotor-bearing system can be used to investigate the dynamic behavior and chaos.

Kahraman, Ahmet↗
NASA NTRS2001

Prediction of Unsteady Aerodynamic Coefficients at High Angles of Attack

The nonlinear indicial response method is used to model the unsteady aerodynamic coefficients in the low speed longitudinal oscillatory wind tunnel test data of the 0.1 scale model of the F-16XL aircraft. Exponential functions are used to approximate the deficiency function in the indicial response. Using one set of oscillatory wind tunnel data and parameter identification method, the unknown parameters in the exponential functions are estimated. The genetic algorithm is used as a least square minimizing algorithm. The assumed model structures and parameter estimates are validated by comparing the predictions with other sets of available oscillatory wind tunnel test data.

Pamadi, Bandu N.↗
DOE OSTI2018

Convergence of Probability Densities Using Approximate Models for Forward and Inverse Problems in Uncertainty Quantification

Here, we analyze the convergence of probability density functions utilizing approximate models for both forward and inverse problems. We consider the standard forward uncertainty quantification problem where an assumed probability density on parameters is propagated through the approximate model to produce a probability density, often called a push-forward probability density, on a set of quantities of interest (QoI). The inverse problem considered in this paper seeks to update an initial probability density assumed on model input parameters such that the subsequent push-forward of this updated density through the parameter-to-QoI map matches a given probability density on the QoI. We prove that the densities obtained from solving the forward and inverse problems, using approximate models, converge to the true densities as the approximate models converge to the true models. Numerical results are presented to demonstrate convergence rates of densities for sparse grid approximations of parameter-to-QoI maps and standard spatial and temporal discretizations of PDEs and ODEs.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1977

Elastic scattering of deuterons by carbon

Deuteron-carbon elastic scattering is studied within the framework of the Glauber approximation. The full Glauber multiple scattering series is evaluated with simplified nuclear wave functions. An approximation in which deuteron-nucleus scattering is expressed in terms of nucleon-nucleus scattering amplitudes is shown to be accurate for small momentum transfers. The effects of the Coulomb field and the deuteron D state are investigated. The impressive fit to the 650 MeV d-(C-12) elastic scattering data, obtained in a recent calculation, is shown to be due to additional approximations made in that analysis.

Varma, G. K.↗
DOE OSTI2022

Electronic structure of intrinsic defects in c -gallium nitride: Density functional theory study without the jellium approximation

Here, we report the first nonjellium, systematic, density functional theory (DFT) study of intrinsic and extrinsic defects and defect levels in zinc-blende (cubic) gallium nitride. We use the local moment counter charge (LMCC) method, the standard Perdew-Becke-Ernzerhoff (PBE) exchange-correlation potential, and two pseudopotentials, where the Ga 3$\textit{d}$ orbitals are either in the core ($d^0$) or explicitly in the valence set ($d^{10}$). We studied 64, 216, 512, and 1000 atom supercells, and demonstrated convergence to the infinite limit, crucial for delineating deep from shallow states near band edges, and for demonstrating the elimination of finite cell-size errors. Contrary to common claims, we find that exact exchange is not required to obtain defect levels across the experimental band gap. As was true in silicon, silicon carbide, and gallium arsenide, the extremal LMCC defect levels of the aggregate of defects yield an effective LMCC defect band gap that is within 10% of the experimental gap (3.3 eV) for both pseudopotentials. We demonstrate that the gallium vacancy is more complicated than previously reported. There is dramatic metastability–a nearest-neighbor nitrogen atom shifts into the gallium site, forming an antisite, nitrogen vacancy pair, which is more stable than the simple vacancy for positive charge states. Our assessment of the $d^0$ and $d^{10}$ pseudopotentials yields minimal differences in defect structures and defect levels. The better agreement of the $d^0$ lattice constant with experiment suggests that the more computationally economical $d^0$ pseudopotentials are sufficient to achieve the fidelity possible within the physical accuracy of DFT, and thereby enable calculations in larger supercells necessary to demonstrate convergence with respect to finite size supercell errors.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1986

Free vibration analysis by BEM using particular integrals

A new method for the free-vibration analysis using the boundary element technique is presented. The method utilizes a fictitious vector function to approximate the inertia forces and then uses the well-known concept of complementary functions and particular integrals to solve the resulting governing differential equations. The necessary particular integrals are defined for the two and three-dimensional analyses, and the present formulation is applied to a number of two-dimensional problems to show its accuracy and efficiency in the solution of realistic engineering problems.

Ahmad, S.↗