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DOE OSTI2024

R-matrix calculations for opacities: I. Methodology and computations

Abstract An extended version of the R -matrix methodology is presented for calculation of radiative parameters for improved plasma opacities. Contrast and comparisons with existing methods primarily relying on the distorted wave approximation are discussed to verify accuracy and resolve outstanding issues, particularly with reference to the opacity project (OP). Among the improvements incorporated are: (i) large-scale Breit–Pauli R -matrix calculations for complex atomic systems including fine structure, (ii) convergent close coupling wave function expansions for the ( e + ion) system to compute oscillator strengths and photoionization cross sections, (iii) open and closed shell iron ions of interest in astrophysics and experiments, (iv) a treatment for plasma broadening of autoionizing resonances as function of energy-temperature-density dependent cross sections, (v) a ‘top-up’ procedure to compare convergence with R -matrix calculations for highly excited levels, and (vi) spectroscopic identification of resonances and bound ( e + ion) levels. The present R -matrix monochromatic opacity spectra are fundamentally different from OP and lead to enhanced Rosseland and Planck mean opacities. An outline of the work reported in other papers in this series and those in progress is presented. Based on the present re-examination of the OP work, opacities of heavy elements might require revisions in high temperature-density plasma sources.

Pradhan, A. K. (ORCID:0000000187753643)↗

NASA NTRS1994

Tensor-GMRES method for large sparse systems of nonlinear equations

This paper introduces a tensor-Krylov method, the tensor-GMRES method, for large sparse systems of nonlinear equations. This method is a coupling of tensor model formation and solution techniques for nonlinear equations with Krylov subspace projection techniques for unsymmetric systems of linear equations. Traditional tensor methods for nonlinear equations are based on a quadratic model of the nonlinear function, a standard linear model augmented by a simple second order term. These methods are shown to be significantly more efficient than standard methods both on nonsingular problems and on problems where the Jacobian matrix at the solution is singular. A major disadvantage of the traditional tensor methods is that the solution of the tensor model requires the factorization of the Jacobian matrix, which may not be suitable for problems where the Jacobian matrix is large and has a 'bad' sparsity structure for an efficient factorization. We overcome this difficulty by forming and solving the tensor model using an extension of a Newton-GMRES scheme. Like traditional tensor methods, we show that the new tensor method has significant computational advantages over the analogous Newton counterpart. Consistent with Krylov subspace based methods, the new tensor method does not depend on the factorization of the Jacobian matrix. As a matter of fact, the Jacobian matrix is never needed explicitly.

Feng, Dan↗

NASA NTRS2009

Electrical Resistance of SiC/SiC Ceramic Matrix Composites for Damage Detection and Life-Prediction

Ceramic matrix composites (CMC) are suitable for high temperature structural applications such as turbine airfoils and hypersonic thermal protection systems due to their low density high thermal conductivity. The employment of these materials in such applications is limited by the ability to accurately monitor and predict damage evolution. Current nondestructive methods such as ultrasound, x-ray, and thermal imaging are limited in their ability to quantify small scale, transverse, in-plane, matrix cracks developed over long-time creep and fatigue conditions. CMC is a multifunctional material in which the damage is coupled with the material s electrical resistance, providing the possibility of real-time information about the damage state through monitoring of resistance. Here, resistance measurement of SiC/SiC composites under mechanical load at both room temperature monotonic and high temperature creep conditions, coupled with a modal acoustic emission technique, can relate the effects of temperature, strain, matrix cracks, fiber breaks, and oxidation to the change in electrical resistance. A multiscale model can in turn be developed for life prediction of in-service composites, based on electrical resistance methods. Results of tensile mechanical testing of SiC/SiC composites at room and high temperatures will be discussed. Data relating electrical resistivity to composite constituent content, fiber architecture, temperature, matrix crack formation, and oxidation will be explained, along with progress in modeling such properties.

Smith, Craig↗

DOE OSTI2018

Molecular weight dependent structure and charge transport in MAPLE-deposited poly(3-hexylthiophene) thin films

In this work, poly(3-hexylthiophene) (P3HT) films prepared using the matrix-assisted pulsed laser evaporation (MAPLE) technique are shown to possess morphological structures that are dependent on molecular weight (MW). Specifically, the structures of low MW samples of MAPLE-deposited film are composed of crystallites/aggregates embedded within highly disordered environments, whereas those of high MW samples are composed of aggregated domains connected by long polymer chains. Additionally, the crystallite size along the side-chain (100) direction decreases, whereas the conjugation length increases with increasing molecular weight. This is qualitatively similar to the structure of spin-cast films, though the MAPLE-deposited films are more disordered. In-plane carrier mobilities in the MAPLE-deposited samples increase with MW, consistent with the notion that longer chains bridge adjacent aggregated domains thereby facilitating more effective charge transport. The carrier mobilities in the MAPLE-deposited simples are consistently lower than those in the solvent-cast samples for all molecular weights, consistent with the shorter conjugation length in samples prepared by this deposition technique.

36 MATERIALS SCIENCE↗

DOE OSTI2017

Photoluminescence of Gallium Phosphide-Based Nanostructures with Germanium Quantum Dots, Grown by Liquid-Phase Epitaxy

We have used liquid-phase epitaxy with pulsed substrate cooling using two structural designs to grow samples of nanoheteroepitaxial structures with Ge quantum dots in a GaP matrix on Si substrates. We have measured the photoluminescence spectra of the samples at temperatures of 77 K and 300 K with excitation by laser emission at λ = 4880 Å and 5145 Å. We draw conclusions concerning the factors influencing the spectrum and intensity of emission for nanostructures with quantum dots. It was found that in order to reduce nonradiative recombination in multilayer p–n structures, we need to create quantum dot arrays inside p and n regions rather than in the central portion of the depletion layer of the p–n junction. We show that the theoretical energies for Ge quantum dots of the calculated sizes are comparable with the energies of their photoluminescence maxima.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2011

Quantum-information analysis of electronic states of different molecular structures

We have studied transition metal clusters from a quantum information theory perspective using the density-matrix renormalization group (DMRG) method. We demonstrate the competition between entanglement and interaction localization and discuss the application of the configuration interaction-based dynamically extended active space procedure, which significantly reduces the effective system size and accelerates the speed of convergence for complicated molecular electronic structures. Our results indicate the importance of taking entanglement among molecular orbitals into account in order to devise an optimal DMRG orbital ordering and carry out efficient calculations on transition metal clusters. Apart from these algorithmic observations, which lead to a recipe for black-box DMRG calculations, our work provides physical understanding of electron correlation in molecular and cluster structures in terms of entropy measures of relevance also to recent work on tensor-network representations of electronic states. We also identify those molecular orbitals which are highly entangled and discuss the consequences for chemical bonding and for the structural transition from an dioxygen binding copper cluster to an bis-oxygen-bridged system with broken O-O bond.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRS2010

Lightweight Material Patches Allow for Quick Repairs

Cornerstone Research Group Inc., of Dayton, Ohio, has been the recipient of 16 Small Business Innovation Research (SBIR) contracts with NASA with a variety of different focuses, including projects like creating inflatable structures for radio frequency antennas and, most recently, healable polymer matrix composites for future space vehicles. One of its earlier SBIR contracts, with Kennedy Space Center, led to the development of a new type of structural patch for a variety of consumer uses: Rubbn Repair, for automotive uses; and Rec Repair for the outdoors and adventure market. Both are flexible, heat-activated structural patches.

Source record↗

NASA NTRS1989

A Transient Response Method for Linear Coupled Substructures

A method is presented for determining the transient response of a discrete coordinate model of a linear structural system composed of substructures. The method is applicable to systems consisting of any number of substructures, both determinate and indeterminate interface boundaries, and any topological arrangement of the substructures. The method is simple to implement from a computational point of view because the equations of motion of each of the substructures are solved independently, and the interface boundary compatibility conditions are enforced at each integration time step by a matrix multiplication. The method is demonstrated for a structural system consisting of two beam segments and acted upon by a time dependent force. The numerical results from the demonstration problem validates the accuracy of the method. The application of this method to structural systems with changing interface boundary conditions between substructures is discussed.

Admire, J. R.↗

NASA NTRS1982

Sensitivity analysis results of the effects of various parameters on composite design

Sensitivity analysis results are presented to assess the effects of a multitude of important parameters on fiber composite design and structural response. These results were obtained by using optimum design procedures in conjunction with sensitivity analyses. Sensitivity analyses were performed to assess the effects on composite optimum design and structural response of parameters such fiber transverse and shear properties, in situ matrix elastic and strength properties, correlation coefficients used in composite micromechanics and in combined strength predictions, processing variables, and perturbations of loading conditions. The results show that matrix properties, fiber volume ratio and small perturbations of the loading conditions have significant effects on certain composite structural responses. The remaining parameters have negligible effect.

Chamis, C. C.↗

DOE OSTI2014

Micro- and nano-scale characterization to study the thermal degradation of cement-based materials

The degradation of hydration products of cement is known to cause changes in the micro- and nano-structure, which ultimately drive thermo-mechanical degradation of cement-based composite materials at elevated temperatures. However, a detailed characterization of these changes is still incomplete. This paper presents results of an extensive experimental study carried out to investigate micro- and nano-structural changes that occur due to exposure of cement paste to high temperatures. Following heat treatment of cement paste up to 1000 °C, damage states were studied by compressive strength test, thermogravimetric analysis (TGA), scanning electron microscopy (SEM) atomic force microscopy (AFM) and AFM image analysis. Using experimental results and research from existing literature, new degradation processes that drive the loss of mechanical properties of cement paste are proposed. The development of micro-cracks at the interface between unhydrated cement particles and paste matrix, a change in C–S–H nano-structure and shrinkage of C–S–H, are considered as important factors that cause the thermal degradation of cement paste. - Highlights: • The thermal degradation of hydration products of cement is characterized at micro- and nano-scale using scanning electron microscopy (SEM) and atomic force microscopy (AFM). • The interface between unhydrated cement particles and the paste matrix is considered the origin of micro-cracks. • When cement paste is exposed to temperatures above 300 ºC, the nano-structure of C-S-H becomes a more loosely packed globular structure, which could be indicative of C-S-H shrinkage.

36 MATERIALS SCIENCE↗

DOE OSTI2019

Reaction–Transport Coupling in a Nanostructured Porous Electrode

The function of nanoporous electrodes involves chemical reactions coupled to transport of reactants and products into and out of the solid matrix. To understand how this coupling can depend on electrode structure and chemistry, a general multiscale, molecular-level computational framework is introduced and applied to a model system containing a nanoporous photoanode, the dye-sensitized solar cell. The pore structure and electrolyte composition are systematically varied to probe this coupling, revealing that in most cases the photocurrent density depends on dye coverage within the anode matrix, the specific architecture of an individual pore, and electrolyte gradients in between the anode and cathode. The large electrolyte gradients that develop in the anode are not kinetically controlling. In conclusion, the computational framework demonstrated is general and can be applied to other electrochemical, photochemical, and thermally driven nanoporous systems to evaluate the fundamental characteristics of their function.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1995

Nondestructive Determination of Heat/Fire Damage to Polymer- Matrix Composites Using Obliquely Insonified Ultrasonic Waves

Heat and fire damage to composite structures cause loss of strength that cannot be detected by current NDE methods unless physical damage occurs. Further, there is a lack of fundamental understanding of the mechanism of damage from thermal exposure of organic matrix composites to elevated temperatures. Information compiled from field reports and lab experiments increasingly suggests that there is material degradation and it is not necessarily involved with the introduction of physical defects. In recent years, various researchers examined the potential to identifying thermal degradation to organic matrix composites prior to delamination. The methods that were used include: ultrasonics, backscattered X-ray, eddy current, thermography, drift and LPF spectroscopies, acousto-ultrasonics and hardness testing. None of these methods were able to correlate NDE results with loss of mechanical properties.

polymer-matrix composite fire damage NDE nondestru↗

DOE OSTI2020

Analysis of laser-induced modification of collagen structure using nonlinear optical microscopy

Nonlinear optical microscopy is used to monitor changes in the collagen structure of patellar ligament after IR laser heating up to a temperature of 60 °C. Pre-denaturation modification of the tissue matrix exhibits specific properties and consists in splitting of initially parallel fibre bundles into array of divergent fibres. Image processing employing Fast Fourier transform analysis is used for characterising images of the fibre structure and determining the collagen orientation index. An increase in manifestation of laser-induced disordering with an increase in IR laser radiation power from 0.3 to 2 W is accompanied by a decrease in the collagen orientation index. The specific disorganisation of the collagen tissue structure during laser heating is supposed to be due to fast speed and local action of the laser heating, which leads to mechanical distortions of the structural elements of tissue matrix. (paper)

36 MATERIALS SCIENCE↗

DOE OSTI2020

Quantum Fourier transform revisited

Summary The fast Fourier transform (FFT) is one of the most successful numerical algorithms of the 20th century and has found numerous applications in many branches of computational science and engineering. The FFT algorithm can be derived from a particular matrix decomposition of the discrete Fourier transform (DFT) matrix. In this paper, we show that the quantum Fourier transform (QFT) can be derived by further decomposing the diagonal factors of the FFT matrix decomposition into products of matrices with Kronecker product structure. We analyze the implication of this Kronecker product structure on the discrete Fourier transform of rank‐1 tensors on a classical computer. We also explain why such a structure can take advantage of an important quantum computer feature that enables the QFT algorithm to attain an exponential speedup on a quantum computer over the FFT algorithm on a classical computer. Further, the connection between the matrix decomposition of the DFT matrix and a quantum circuit is made. We also discuss a natural extension of a radix‐2 QFT decomposition to a radix‐ d QFT decomposition. No prior knowledge of quantum computing is required to understand what is presented in this paper. Yet, we believe this paper may help readers to gain some rudimentary understanding of the nature of quantum computing from a matrix computation point of view.

Camps, Daan↗

NASA NTRS2003

Fabrication And Evaluation Of Sic/Sic Tubes With Various Fiber Architectures

SiC/SiC composites are excellent material candidates for high temperature applications where the performance requirements are high strength, high creep-rupture resistance, high environmental durability, and high thermal conductivity. In the past, the NASA UEET program has demonstrated fabrication of high-performance SiC/SiC flat panels reinforced by Sylramic-iBN SiC fibers. Currently NASA UEET is scaling up this SiC/SiC system by fabrication of more complex shaped components using the same fiber type. This paper reports the effects of various fiber architectures on the processing, mechanical, and durability behavior of small-diameter 0.5" ID SiC/SiC tubes, which are potential sub-elements for leading edges and cooling channels in turbine vanes and blades. Nine different fiber architectures were utilized for construction of seamless tube preforms, from simple 2D jelly-rolling to complex braiding, pin-weaving, filament-winding and 3D orthogonal weaving with approximately 5% fibers in the thru-thickness direction. Using the BN interphase and Sic matrix processing steps established for the flat panels, SiC/SiC tubes were fabricated with wall thicknesses of approximately 60 mils and total fiber fractions of approximately 35%. The "D" split ring tests for hoop tensile properties, micro-structural examinations for relationship between fiber architecture formation and matrix infiltration, and the low-pressure burner rig tests for the high temperature durability under thru-thickness thermal gradient were conducted. The better matrix infiltration and higher hoop strength were achieved using the tri-axial braided and the three-float pin woven SiC/SiC tubes. In general, it needs not only higher hoop direction fibers but also axial direction fibers for the higher hoop strength and the better infiltration, respectively. These results are analyzed to offer general guidelines for selecting fiber pre-form architectures and SiC/SiC processes that maximize tube hoop strength, thru-thickness thermal conductivity, and burner-rig durability under a high thermal gradient.

Yun, H. M.↗

DOE OSTI2016

Data-driven probability concentration and sampling on manifold

A new methodology is proposed for generating realizations of a random vector with values in a finite-dimensional Euclidean space that are statistically consistent with a dataset of observations of this vector. The probability distribution of this random vector, while a priori not known, is presumed to be concentrated on an unknown subset of the Euclidean space. A random matrix is introduced whose columns are independent copies of the random vector and for which the number of columns is the number of data points in the dataset. The approach is based on the use of (i) the multidimensional kernel-density estimation method for estimating the probability distribution of the random matrix, (ii) a MCMC method for generating realizations for the random matrix, (iii) the diffusion-maps approach for discovering and characterizing the geometry and the structure of the dataset, and (iv) a reduced-order representation of the random matrix, which is constructed using the diffusion-maps vectors associated with the first eigenvalues of the transition matrix relative to the given dataset. The convergence aspects of the proposed methodology are analyzed and a numerical validation is explored through three applications of increasing complexity. The proposed method is found to be robust to noise levels and data complexity as well as to the intrinsic dimension of data and the size of experimental datasets. Both the methodology and the underlying mathematical framework presented in this paper contribute new capabilities and perspectives at the interface of uncertainty quantification, statistical data analysis, stochastic modeling and associated statistical inverse problems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2015

Evaluation of a Fluorochlorozirconate Glass-Ceramic Storage Phosphor Plate for Gamma-Ray Computed Radiography

In this paper, a fluorochlorozirconate (FCZ) glass-ceramic containing orthorhombic barium chloride crystals doped with divalent europium was evaluated for use as a storage phosphor in gamma-ray imaging. X-ray diffraction and phosphorimetry of the glass-ceramic sample showed the presence of a significant amount of orthorhombic barium chloride crystals in the glass matrix. Transmission electron microscopy and scanning electron microscopy were used to identify crystal size, structure, and morphology. The size of the orthorhombic barium chloride crystals in the FCZ glass matrix was very large, ~0.5–0.7 μm, which can limit image resolution. The FCZ glass-ceramic sample was exposed to 1 MeV gamma rays to determine its photostimulated emission characteristics at high energies, which were found to be suitable for imaging applications. Test images were made at 2 MeV energies using gap and step wedge phantoms. Gaps as small as 101.6 μm in a 440 stainless steel phantom were imaged using the sample imaging plate. Analysis of an image created using a depleted uranium step wedge phantom showed that emission is proportional to incident energy at the sample and the estimated absorbed dose. Finally, the results showed that the sample imaging plate has potential for gamma-ray-computed radiography and dosimetry applications.

36 MATERIALS SCIENCE↗

NASA NTRS1984

Apparatus for forming a continuous lightweight multicell material

An apparatus is described for producing a lightweight structural material (12), by forming gas-filled shells (38) of molten material from a matrix of nozzles (22) that form shells of very uniform size at very uniform rates. The matrix of molten shells coalesce into a multi-cell material of controlled cellular structure. The shells can be of two different sizes (38, 44) that are interspersed, to form a multicell material that has a regular cell pattern but which avoids planes of weakness and localized voids. The gas (50) in the shells can be under a high pressure, and can be a fire extinguishing gas.

Wang, Taylor G.↗