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NASA NTRS1994

The dust in the hydrogen-poor ejecta of Abell 30

We present new optical and near-infrared images of the hydrogen-poor planetary nebula Abell 30 and produce detailed models that account for the major observed morphological and IR properties. By imaging the nebula in the K band, we confirm the presence of hot dust in an expanding equatorial ring of H-poor gas. No emission was detected from the H-poor polar knots, suggesting a dust deficiency htere relative to the equatorial ring. The near-IR emission is attributed to small carbonaceous dust grains which are stochastically heated by stellar ultraviolet photons. Using an adaptive version of a matrix method devised by Guhathakurta & Draine (1989) to model stochastic heating, we find that the near-IR spectrum observed by Dinerstein & Lester (1984) requires the presence of dust grains down to approximately 0.0007 microns in radius. This minimum grain radius is in excellent agreement with our calculations of the grain destruction by energetic stellar UV photons: we find that carbon clusters with less than approximately 140 atoms (0.0007 microns in radius) are destroyed by stellar UV photons in approximately 1000 yr, the kinematic age of H-poor ejecta. Modeling of the far-IR dust emission implies that the bulk of the dust mass in A30 must reside at distances several times greater than the distance of the equatorial ring from the central star. This spatial dust distribution is attributed to the interaction of the stellar wind with the inhomogeneous H-poor ejecta. Most of the H-poor gas and dust has been apparently carried outward by the stellar wind, leaving behing dense, H-poor knots with prominent wind-blown tails in the equatorial ring and in the polar knots. This picture is supported by the presence of a stellar wind-blown bubble within the H-rich envelope in our optical images.

Borkowski, Kazimierz J.↗

NASA NTRS2003

ATIC Experiment: Elemental Spectra from the Flight in 2000

The Advanced Thin Ionization Calorimeter (ATIC) had successful Long Duration Balloon flights from McMurdo, Antarctica in both 2000 and 2002. The instrument consists of a silicon matrix charge detector, a 0.75 nuclear interaction length graphite target, 3 scintillator strip hodoscopes, and an 18 radiation length thick BGO calorimeter to measure the cosmic ray composition and energy spectra from approximately 30 GeV to near 100 TeV. In this paper, we present preliminary results from the first flight, which was a test flight that lasted for 16 days, starting on 12/28/00.

Ahn, H. S.↗

NASA NTRS1997

Implicit/Multigrid Algorithms for Incompressible Turbulent Flows on Unstructured Grids

An implicit code for computing inviscid and viscous incompressible flows on unstructured grids is described. The foundation of the code is a backward Euler time discretization for which the linear system is approximately solved at each time step with either a point implicit method or a preconditioned Generalized Minimal Residual (GMRES) technique. For the GMRES calculations, several techniques are investigated for forming the matrix-vector product. Convergence acceleration is achieved through a multigrid scheme that uses non-nested coarse grids that are generated using a technique described in the present paper. Convergence characteristics are investigated and results are compared with an exact solution for the inviscid flow over a four-element airfoil. Viscous results, which are compared with experimental data, include the turbulent flow over a NACA 4412 airfoil, a three-element airfoil for which Mach number effects are investigated, and three-dimensional flow over a wing with a partial-span flap.

Anderson, W. Kyle↗

NASA NTRS1951

A recurrence matrix solution for the dynamic response of aircraft in gusts

A systematic procedure developed for the calculation of the structural response of aircraft flying through a gust by use of difference equations in the solution of dynamic problems is first illustrated by means of a simple-damped-oscillator example. A detailed analysis is then given which leads to a recurrence matrix equation for the determination of the response of an airplane in a gust. The method takes into account wing bending and twisting deformations, fuselage deflection, vertical and pitching motion of the airplane, and some tail forces. The method is based on aerodynamic strip theory, but compressibility and three-dimensional aerodynamic effects can be taken into account approximately by means of over-all corrections. Either a sharp-edge gust or a gust of arbitrary shape in the spanwise or flight directions may be treated. In order to aid in the application of the method to any specific case, a suggested computational procedure is included. The possibilities of applying the method to a variety of transient aircraft problems, such as landing, are brought out. A brief review of matrix algebra, covering the extent to which it is used in the analysis, is also included. (author)

Houbolt, John C↗

DOE OSTI2020

Extension of frozen natural orbital approximation to open-shell references: Theory, implementation, and application to single-molecule magnets

Natural orbitals are often used to achieve a more compact representation of correlated wave-functions. Using natural orbitals computed as eigenstates of the virtual–virtual block of the state density matrix instead of the canonical Hartree–Fock orbitals results in smaller errors when the same fraction of virtual space is frozen. This strategy, termed frozen natural orbital (FNO) approach, is effective in reducing the cost of regular coupled-cluster (CC) calculations and some multistate methods, such as EOM-IP-CC (equation-of-motion CC for ionization potentials). This contribution extends the FNO approach to the EOM-SF-CC ansatz (EOM-CC with spin-flip). In contrast to EOM-IP-CCSD, EOM-SF-CCSD relies on high-spin open-shell references. Using FNOs computed for an open-shell reference leads to an erratic behavior of the EOM-SF-CC energies and properties due to an inconsistent truncation of the α and β orbital spaces. A general solution to problems arising in the EOM-CC calculations utilizing open-shell references, termed OSFNO (open-shell FNO), is proposed. Furthermore, by means of singular value decomposition (SVD) of the overlap matrix of the α and β orbitals, the OSFNO algorithm identifies the corresponding orbitals and determines virtual orbitals corresponding to the singly occupied space. This is followed by SVD of the singlet part of the state density matrix in the remaining virtual orbital subspace. The so-computed FNOs preserve the spin purity of the open-shell orbital subspace to the extent allowed by the original reference, thus facilitating a safe truncation of the virtual space. The performance of OSFNO is benchmarked for selected diradicals and triradicals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Algorithm to extract direction in 2D discrete distributions and a continuous Frobenius norm

In this study, we present a novel algorithm for determining directionality in 2D distributions of discrete data. We compare a reference dataset with a known direction to a measured dataset with an unknown direction by the Frobenius norm of the difference (FND) to find the unknown direction. To generalize this concept, we develop a continuous Frobenius norm of the difference (CFND) as a continuous analog of the FND and derive its analytical expression. By relating fitted and normalized 2D Gaussian distributions, we show that the CFND approximates the FND, and we validate this relationship with computer simulations. We find that a first-order approximation of the CFND between two similar Gaussian distributions takes the form of an absolute sine function, offering a simple analytical form with potential applications in specialized areas such as segmented inverse beta decay neutrino detectors, astronomy, machine learning, and more. Our methodology consists of modeling a 2D Gaussian distribution, binning the data into a histogram, and encoding it as a square matrix. Rotating this matrix around its geometric center and comparing it to a measured dataset using the FND gives us rotational data that we fit with an absolute sine function. The location of the minimum of this fit is the angle closest to the true angle of the direction in the measured dataset. We present the derivation and discuss initial applications of the CFND in our novel algorithm, demonstrating its success in approximating directionality in 2D distributions.

Physics↗

DOE OSTI2020

Real-space formulation of the stress tensor for O (N) density functional theory: Application to high temperature calculations

We present an accurate and efficient real-space formulation of the Hellmann–Feynman stress tensor for O (N) Kohn–Sham density functional theory (DFT). While applicable at any temperature, the formulation is most efficient at high temperature where the Fermi–Dirac distribution becomes smoother and the density matrix becomes correspondingly more localized. We first rewrite the orbital-dependent stress tensor for real-space DFT in terms of the density matrix, thereby making it amenable to O (N) methods. We then describe its evaluation within the O (N) infinite-cell Clenshaw–Curtis Spectral Quadrature (SQ) method, a technique that is applicable to metallic and insulating systems, is highly parallelizable, becomes increasingly efficient with increasing temperature, and provides results corresponding to the infinite crystal without the need of Brillouin zone integration. We demonstrate systematic convergence of the resulting formulation with respect to SQ parameters to exact diagonalization results and show convergence with respect to mesh size to the established plane wave results. Here, we employ the new formulation to compute the viscosity of hydrogen at 10 6 K from Kohn–Sham quantum molecular dynamics, where we find agreement with previous more approximate orbital-free density functional methods.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1990

Composite materials for space applications

The objectives of the program were to: generate mechanical, thermal, and physical property test data for as-fabricated advanced materials; design and fabricate an accelerated thermal cycling chamber; and determine the effect of thermal cycling on thermomechanical properties and dimensional stability of composites. In the current program, extensive mechanical and thermophysical property tests of various organic matrix, metal matrix, glass matrix, and carbon-carbon composites were conducted, and a reliable database was constructed for spacecraft material selection. Material property results for the majority of the as-fabricated composites were consistent with the predicted values, providing a measure of consolidation integrity attained during fabrication. To determine the effect of thermal cycling on mechanical properties, microcracking, and thermal expansion behavior, approximately 500 composite specimens were exposed to 10,000 cycles between -150 and +150 F. These specimens were placed in a large (18 cu ft work space) thermal cycling chamber that was specially designed and fabricated to simulate one year low earth orbital (LEO) thermal cycling in 20 days. With this rate of thermal cycling, this is the largest thermal cycling unit in the country. Material property measurements of the thermal cycled organic matrix composite laminate specimens exhibited less than 24 percent decrease in strength, whereas, the remaining materials exhibited less than 8 percent decrease in strength. The thermal expansion response of each of the thermal cycled specimens revealed significant reduction in hysteresis and residual strain, and the average CTE values were close to the predicted values.

Rawal, Suraj P.↗

DOE OSTI2022

Coulomb excitation of the | T z | = 1 2 , A = 23 mirror pair

Background: Electric-quadrupole ( E 2 ) strengths relate to the underlying quadrupole deformation of a nucleus and present a challenge for many nuclear theories. Additionally, mirror nuclei in the vicinity of the line of N = Z represent a convenient laboratory for testing deficiencies in such models, making use of the isospin symmetry of the systems. Purpose: Uncertainties associated with literature E 2 strengths in Mg 23 are some of the largest in T z = | 1 2 | nuclei in the s d shell. The purpose of the present paper is to improve the precision with which these values are known, to enable better comparison with theoretical models. Methods: Coulomb-excitation measurements of Mg 23 and Na 23 were performed at the TRIUMF-ISAC facility using the TIGRESS spectrometer. They were used to determine the E 2 matrix elements of mixed E 2 / M 1 transitions. Results: Reduced E 2 transition strengths, B ( E 2 ) , were extracted for Mg 23 and Na 23 . Their precision was improved by factors of approximately 6 for both isotopes, while agreeing within uncertainties with previous measurements. Conclusions: A comparison was made with both shell-model and ab initio valence-space in-medium similarity renormalization group calculations. Valence-space in-medium similarity renormalization group calculations were found to underpredict the absolute E 2 strength, in agreement with previous studies.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2020

Isometric Tensor Network States in Two Dimensions

Tensor-network states (TNS) are a promising but numerically challenging tool for simulating two-dimensional (2D) quantum many-body problems. We introduce an isometric restriction of the TNS ansatz that allows for highly efficient contraction of the network. Here we consider two concrete applications using this ansatz. First, we show that a matrix-product state representation of a 2D quantum state can be iteratively transformed into an isometric 2D TNS. Second, we introduce a 2D version of the time-evolving block decimation algorithm for approximating of the ground state of a Hamiltonian as an isometric TNS-which we demonstrate for the 2D transverse field Ising model.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2021

"Spectrally gapped" random walks on networks: a Mean First Passage Time formula

We derive an approximate but explicit formula for the Mean First Passage Time of a random walker between a source and a target node of a directed and weighted network. The formula does not require any matrix inversion, and it takes as only input the transition probabilities into the target node. It is derived from the calculation of the average resolvent of a deformed ensemble of random sub-stochastic matrices H=\langle H\rangle +\delta H H = ⟨ H ⟩ + δ H , with \langle H\rangle ⟨ H ⟩ rank- 1 1 and non-negative. The accuracy of the formula depends on the spectral gap of the reduced transition matrix, and it is tested numerically on several instances of (weighted) networks away from the high sparsity regime, with an excellent agreement.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1979

Design of robust state feedback controllers via eigenvalue/eigenvector assignment

A new method of selecting a multivariable state feedback controller is presented. The resulting controller simultaneously realizes arbitrary closed-loop eigenvalues, approximates specified modal behavior and achieves low eigensystem sensitivity with respect to plant parameter variations. The method characterizes a vector space slightly larger than the null space of the closed-loop system matrix and projects a desired modal matrix onto this space. Sensitivity of eigenvalues and eigenvectors is then minimized local to the desired modal matrix using a gradient search technique. A tutorial example to illustrate the design procedure is given.

Mielke, R. R.↗

NASA NTRS1985

Lubrication of nonconformal contacts

Minimum film thickness results for piezoviscous-rigid regime of lubrication are developed for a compressible Newtonian fluid with Roelands viscosity. The results provide a basis for the analysis and design of a wide range of machine elements operating in the piezoviscous-rigid regime of lubrication. A new numerical method of calculating elastic deformation in contact stresses is developed using a biquadratic polynomial to approximate the pressure distribution on the whole domain analyzed. The deformation of every node is expressed as a linear combination of the nodal pressures whose coefficients can be combined into an influence coefficient matrix. This approach has the advantages of improved numerical accuracy, less computing time and smaller storage size required for influence matrix. The ideal elastohydrodynamic lubrication is extended to real bearing systems in order to gain an understanding of failure mechanisms in machine elements. The improved elastic deformation calculation is successfully incorporated into the EHL numerical scheme. Using this revised numerical technique and the flow factor model developed by Patir and Cheng (1978) the surface roughness effects on the elastohydrodynamic lubrication of point contact is considered. Conditions typical of an EHL contact in the piezoviscous-elastic regime entrained in pure rolling are investigated. Results are compared with the smooth surface solutions. Experiments are conducted to study the transient EHL effects in instrument ball bearings.

Jeng, Y. R.↗

NASA NTRS1987

Approximate polynomial preconditioning applied to biharmonic equations on vector supercomputers

Applying a finite difference approximation to a biharmonic equation results in a very ill-conditioned system of equations. This paper examines the conjugate gradient method used in conjunction with the generalized and approximate polynomial preconditionings for solving such linear systems. An approximate polynomial preconditioning is introduced, and is shown to be more efficient than the generalized polynomial preconditionings. This new technique provides a simple but effective preconditioning polynomial, which is based on another coefficient matrix rather than the original matrix operator as commonly used.

Wong, Yau Shu↗

NASA NTRS1997

MoSi2-Base Composite for Engine Applications

The intermetallic compound MoSi2 has long been known as a high temperature material that has excellent oxidation resistance and electrical/thermal conductivity. Also its low cost, high melting point (2023 C), relatively low density (6.2 g/cm versus 8 g/cm for current engine materials), and ease of machining make it an attractive structural material. However, the use of MoSi2 has been hindered because of the brittle nature of the material at low temperatures, inadequate creep resistance at high temperatures, accelerated oxidation (also known as 'pest' oxidation) at temperatures between approximately 400 and 500 C, and a coefficient of thermal expansion (CTE) that is relatively high in comparison to potential reinforcing fibers such as SiC. This CTE mismatch between the fiber and the matrix resulted in severe matrix cracking during thermal cycling.

Hebsur, Mohan G.↗

DOE OSTI2022

Quantifying the impact of temporal analysis of products reactor initial state uncertainties on kinetic parameters

The temporal analysis of products (TAP) reactor, a transient kinetic tool, provides users with information as the catalyst state evolves. However, the state of the art for TAP uncertainty quantification only considers the experimental noise present in the outlet flow signal. Additional sources of uncertainty, including, but not limited to, initial surface coverages, the catalyst zone location, the inert void fraction, and the gas pulse intensity and pulse delay, are not included. For this reason, a framework for quantifying all uncertainty sources present in TAP experiments is presented and applied to a carbon monoxide oxidation case study. Herein, two methods for quantifying these sources of uncertainty are introduced. The first utilizes initial state sensitivities to approximate the parameter variances, as well as to provide insights into the structural certainty of the model. The second generates parameter confidence distributions through an ensemble-based sampling algorithm. This initial state covariance matrix can ultimately be merged with the experimental noise covariance matrix, providing a unified description of the parameter uncertainties for a single TAP experiment.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Quantum Simulators and Applications on Quantum Framework

Simulating quantum circuits is essential for validating quantum algorithms. However, no single simulator consistently performs best - efficiency depends on circuit structure, entanglement, and depth. In this work, we integrate Qiskit-Aer (state-vector and matrix product state) and QTensor, a tree-tensor-network based simulator, into the Quantum Framework (QFw), a modular platform that supports multiple quantum backends via a unified interface. We also enable distributed quantum approximate optimization algorithm (DQAOA) application compatibility with QFw, allowing sub-problems to be solved in parallel at scale. We then benchmark DQAOA and TFIM (transverse field Ising model) circuits across supported simulators, showing how performance varies significantly with problem type. All simulations are deployed on the Frontier supercomputer using QFw's MPI-based orchestration for distributed, multinode execution. These results underscore the need for simulatoragnostic infrastructure to enable systematic evaluation and highperformance scaling of quantum workloads. QFw provides a practical and extensible path toward reproducible quantum algorithm development across diverse application domains.

Chundury, Srikar [ORNL] (ORCID:0009000183359259)↗

DOE OSTI2024

Adaptive Methods for Radial Basis Functions

Radial basis functions (RBFs) are a powerful tool for constructing high-order accurate reduced representations of scattered data in arbitrary dimension and on manifolds. We present a method of constructing data approximations in which we utilize a functional tail to capture a global background profile and a RBF neural network (NN) to capture the smaller-scale features. In the RBF NN the RBF centers, matrix shape parameters were selected adaptively for each RBF. We also utilized a geodesic notion of distance on the manifold on which the data lies, e.g., the spherical geodesic for data on the sphere. Although each of these ideas have been been investigated separately in previous works, their combination into a single algorithm is novel. We defined a machine learning problem in which these properties are learned to minimize the data reduction error. We demonstrate the algorithm for applications of scattered data reduction in the plane and on the sphere.

97 MATHEMATICS AND COMPUTING↗