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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 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
NASA NTRS1979

Synthesis of improved phenolic resins

Twenty seven addition cured phenolic resin compositions were prepared and tested for their ability to give char residues comparable to state-of-the-art phenolic resins. Cyanate, epoxy, allyl, acrylate, methacrylate and ethynyl derivatized phenolic oligomers were investigated. The novolac-cyanate and propargyl-novolac resins provided anaerobic char yields at 800 C of 58 percent. A 59 percent char yield was obtained from modified epoxy novolacs. A phosphonitrilic derivative was found to be effective as an additive for increasing char yields. The novolac-cyanate, epoxy-novolac and methacrylate-epoxy-novolac systems were investigated as composite matrices with Thornel 300 graphite fiber. All three resins showed good potential as composite matrices. The free radical cured methacrylate-epoxy-novolac graphite composite provided short beam shear strengths at room temperature of 93.3 MPa (13.5 ksi). The novolac-cyanate graphite composite produced a short beam shear strength of 74 MPa (10.7 ksi) and flexural strength of 1302 MPa (189 ksi) at 177 C. Air heat aging of the novolac-cyanate and epoxy novolac based composites for 12 weeks at 204 C showed good property retention.

Delano, C. B.↗
DOE OSTI2023

PotLib 2023: New version of a potential energy surface library for chemical systems

POTLIB is a library of global and semiglobal potential energy surface subprograms. The library currently features 410 entries, including both single-state entries and multi-state entries. When one calls the routine of a single-state entry, it returns the ground-electronic-state adiabatic potential energy surface at the input geometry. In addition, some entries also return the gradient of the surface. Further, when one calls a multi-state entry, it returns a diabatic potential energy matrix (DPEM). If the entry also has the gradient of the DPEM, one can compute adiabatic surfaces, their gradients, and the nonadiabatic coupling vectors (NACs) from the DPEM and its gradient by diagonalization. Some but not all the routines conform to one of a set of standard interfaces. The goal is to facilitate chemical dynamics research by collecting and disseminating a comprehensive collection of state-of-the-art potential energy routines (developed by a wide, international group of researchers) with systematic and well-defined interfaces for use with chemical dynamics programs. Systems in the library include CHArO 2 , CHN 2 O + , CH 2 O, CH 2 O 2 , CH 3 N 2 , CH 3 O, CH 4 , CH 4 Br, CH 4 Cl, CH 4 F, CH 4 O, CH 4 OCl, CH 4 OF, CH 4 OH, CH 5 , CH$^{+}_{5}$, CH 5 N, CH 5 O 2 , CH 8 O 2 , C 2 H 2 N 2 O, C 2 H 2 O, C 2 H 4 N, C 2 H 4 O 4 , C 2 H 6 Cl, C 2 H 6 F, C 2 H 6 H, C 2 H 6 O, C 2 H 6 OH, C 2 H 7 , C 2 O 2 , C 3 H 4 O 2 , C 3 H 7 NO, C 6 H 6 O, C 6 H 6 S, C 7 H8S, HBrCl, HCl 2 , HF 2 , HI 2 , HLiF, HNaF, HO 2 , HO 3 , HOBr, HSiO, H 2 Br, H 2 ClO, H 2 F, H 2 F 2 , H 2 FO, H 2 Na, H 2 O, H 2 O 2 , H 2 OBr, H 3 , H 3 Cl, H 3 ClN, H 3 ClO, H 3 N, H 3 O, H 3 O 2 , H$^{+}_{3}$, H 3 S, H 4 ClSi, H 4 N, H 4 NO, H 4 O 2 , H 5 GeO, H 5 Si, H$^{+}_{7}$, Al m H n , Al n , Ar N O, K 2 Rb 2 , NO 2 , N 2 O, N 2 O 2 , N 3 , N 4 , O 3 , and O 4 .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Functional Nanomaterials with Tunable Plasmonic and Emittive Properties (Final Project Report)

The goal of the project is on understanding the principles of non-covalent assembling of tunable functional materials with various nanocrystals in order to control light-matter interactions by changing localized interfacial refractive properties, coupling parameters, or the ionic environment of surrounding media. We explore novel soft functional matrices with controlled physical properties via the application of light, mechanical stresses, ionic environment, and electrical potential. These functional matrices is used in conjunction with novel anisotropic inorganic nanostructures such as noble metal/metal alloy anisotropic nanostructures with complex optical properties (multiple LSPR modes) and quantum dots with light-emissive or absorbing properties in a broad spectral range from the UV to the NIR for efficient solar energy absorption and light conversion.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Computationally Efficient Decompositions of Oblique Projection Matrices

Oblique projection matrices arise in problems in weighted least squares, signal processing, and optimization. While these matrices can be potentially very large, their low-rank structure can be exploited for efficient computation. Here, we propose fast and scalable algorithms for computing their eigendecomposition and singular value decomposition (SVD). Numerical experiments that compare our proposed approaches to existing methods, including randomized SVD, are presented. In addition, we test their accuracy on linear systems from equality constrained optimization problems.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Quantum Many-Body Theory from a Solution of the N -Representability Problem

Here, in this study, we present a many-body theory based on a solution of the N-representability problem in which the ground-state two-particle reduced density matrix (2-RDM) is determined directly without the many-particle wave function. We derive an equation that re-expresses physical constraints on higher-order RDMs to generate direct constraints on the 2-RDM, which are required for its derivation from an N-particle density matrix, known as N-representability conditions. The approach produces a complete hierarchy of 2-RDM constraints that do not depend explicitly upon the higher RDMs or the wave function. By using the two-particle part of a unitary decomposition of higher order constraint matrices, we can solve the energy minimization by semidefinite programming in a form where the low-rank structure of these matrices can be potentially exploited. We illustrate by computing the ground-state electronic energy and properties of the H 8 ring.

74 ATOMIC AND MOLECULAR PHYSICS↗
NASA NTRS1985

Solid Rocket Motor Case (SRMC) dynamic sensitivity to changes in composite properties

Traditional composite lamination theory was used to compute the constitutive matrices using a potential range of lamina properties. Sensitivity of vibrational frequencies was examined for variations in constituent materials and geometric properties. The material component interactions examined were the lamina longitudinal and transverse Young's modulus, the lamina Poisson's ratio, and the shear modulus. Fiber and resin properties were related to the frequency response through lamina properties. Geometric properties examined are void ratio and helical wind angle. Capabilities and applications of the SPAR and NASTRAN computer codes are examined for laminated cylindrical shells.

Tolbert, R. N.↗
NASA NTRS1990

Raman Q-branch line shapes as a test of the H2-Ar intermolecular potential

The line-shape cross sections of vibrational Raman Q-branch spectra are determined theoretically for D2 and H2 in Ar. The calculations are based on accurate close-coupling matrices and the intermolecular potential obtained by Le Roy and Hutson (1987) from spectra of van der Waals complexes. The calculation techniques applied are explained, and the results are presented in tables and graphs and discussed in detail with reference to published experimental data. Agreement to within about 25 percent is obtained for the line widths, but the line shifts are found to be a factor of two smaller than the measured values, and a temperature dependence of line-width cross sections is predicted which is not observed experimentally.

Green, Sheldon↗
NASA NTRS1971

Substructuring techniques

The substructure function generator program is discussed. Input to this program consists of a definition of a finite element model of a substructure, and specification of the type and number of displacement functions to be generated. Primary output is a substructure data file containing the substructure mass and stiffness matrices expressing kinetic and potential energies as quadratic forms in coefficients of the displacement functions, etc. The substructure synthesis program forms complete system mass, stiffness, and damping matrices, computes system modes and frequencies, and executes transient response calculations. Input to this program consists of the array of substructure data files generated by the function generator program for individual substructures, and data cards defining the position and interconnection of the substructures, damping data, forcing function details, and function control parameters.

Whetstone, W. D.↗
NASA NTRS2005

Fully Associative, Nonisothermal, Potential-Based Unified Viscoplastic Model for Titanium-Based Matrices

A number of titanium matrix composite (TMC) systems are currently being investigated for high-temperature air frame and propulsion system applications. As a result, numerous computational methodologies for predicting both deformation and life for this class of materials are under development. An integral part of these methodologies is an accurate and computationally efficient constitutive model for the metallic matrix constituent. Furthermore, because these systems are designed to operate at elevated temperatures, the required constitutive models must account for both time-dependent and time-independent deformations. To accomplish this, the NASA Lewis Research Center is employing a recently developed, complete, potential-based framework. This framework, which utilizes internal state variables, was put forth for the derivation of reversible and irreversible constitutive equations. The framework, and consequently the resulting constitutive model, is termed complete because the existence of the total (integrated) form of the Gibbs complementary free energy and complementary dissipation potentials are assumed a priori. The specific forms selected here for both the Gibbs and complementary dissipation potentials result in a fully associative, multiaxial, nonisothermal, unified viscoplastic model with nonlinear kinematic hardening. This model constitutes one of many models in the Generalized Viscoplasticity with Potential Structure (GVIPS) class of inelastic constitutive equations.

Source record↗
NASA NTRS1980

Steady, Oscillatory, and Unsteady Subsonic and Supersonic Aerodynamics, production version (SOUSSA-P 1.1). Volume 1: Theoretical manual

Recent developments of the Green's function method and the computer program SOUSSA (Steady, Oscillatory, and Unsteady Subsonic and Supersonic Aerodynamics) are reviewed and summarized. Applying the Green's function method to the fully unsteady (transient) potential equation yields an integro-differential-delay equation. With spatial discretization by the finite-element method, this equation is approximated by a set of differential-delay equations in time. Time solution by Laplace transform yields a matrix relating the velocity potential to the normal wash. Premultiplying and postmultiplying by the matrices relating generalized forces to the potential and the normal wash to the generalized coordinates one obtains the matrix of the generalized aerodynamic forces. The frequency and mode-shape dependence of this matrix makes the program SOUSSA useful for multiple frequency and repeated mode-shape evaluations.

Morino, L.↗
NASA NTRS1978

NASTRAN implementation of an isoparametric doubly-curved quadrilateral shell element

A quadrilateral shell element, CQUAD4, was added to level 15.5 and subsequently to level 16.0 of NASTRAN. The element exhibited doubly curved surfaces and used biquadratic interpolation functions. Reduced integration techniques were used to improve the performance of the element in thin shell problems. The creation of several new bulk data items is discussed, along with a special module, GPNORM, to process SHLNORM bulk data cards. In addition to the theoretical basis for the element stiffness matrix, consistent mass and load matrices are presented. Several potential sources of degenerate behavior of the element were investigated. Guidelines for proper use of the element were suggested. Performance of the element on several widely published classical examples was demonstrated. The results showed a significant improvement over presently available NASTRAN shell elements for even the coarsest meshes. Potential applications to two classes of practical problems are discussed.

Potvin, A. B.↗
NASA NTRS1978

Steady, Oscillatory and Unsteady, Subsonic and Supersonic Aerodynamics (SOUSSA) for complex aircraft configurations

The Green's function method and the computer program SOUSSA (Steady Oscillatory and Unsteady Subsonic and Supersonic Aerodynamics) are reviewed. The Green's function method is applied to the fully unsteady potential equation yielding an integro-differential-delay equation. This equation is approximated by a set of differential-delay equations in time using the finite element method. The Laplace transform is used to yield a matrix relating the velocity potential to the normal wash. The matrix of the generalized aerodynamic forces is obtained by premultiplying and postmultiplying the matrices relating generalized forces to the potential and the normal wash by the generalized coordinates. The program SOUSSA is compared with existing numerical results. Results indicate that the program is not only general, flexible, and easy to use, but also accurate and fast.

Morino, L.↗
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↗
NASA NTRS1997

Physiological Response of Plants Grown on Porous Ceramic Tubes

This research involves the manipulation of the root-zone water potential for the purposes of discriminating the rate limiting step in the inorganic nutrient uptake mechanism utilized by higher plants. This reaction sequence includes the pathways controlled by the root-zone conditions such as water tension and gradient concentrations. Furthermore, plant based control mechanisms dictated by various protein productions are differentiated as well. For the nutrients limited by the environmental availability, the kinetics were modeled using convection and diffusion equations. Alternatively, for the nutrients dependent upon enzyme manipulations, the uptakes are modeled using Michaelis-Menten kinetics. In order to differentiate between these various mechanistic steps, an experimental apparatus known as the Porous Ceramic Tube - Nutrient Delivery System (PCT-NDS) was used. Manipulation of the applied suction pressure circulating a nutrient solution through this system imposes a change in the matric component of the water potential. This compensates for the different osmotic components of water potential dictated by nutrient concentration. By maintaining this control over the root-zone conditions, the rate limiting steps in the uptake of the essential nutrients into tomato plants (Lycopersicon esculentum cv. Cherry Elite) were differentiated. Results showed that the uptake of some nutrients were mass transfer limited while others were limited by the enzyme kinetics. Each of these were adequately modeled with calculations and discussions of the parameter estimations provided.

Tsao, David↗
DOE OSTI2020

Isotope Exchange between Mercuric [Hg(II)] Chloride and Hg(II) Bound to Minerals and Thiolate Ligands: Implications for Enriched Isotope Tracer Studies

Enriched mercury (Hg) stable isotopes have been widely used as tracers in field and laboratory investigations of Hg(II) biogeochemical transformations such as methylation and demethylation. Few studies, however, have considered concurrent isotope exchange reactions between newly spiked and pre-existing Hg(II) in environmental matrices, which may alter redistribution and thus transformation of the spiked and pre-existing Hg(II). Using enriched 198 Hg [as mercuric Hg(II) or HgCl n species], this study investigated isotope exchange between 198 Hg and pre-existing Hg(II) bound to metacinnabar (β-HgS), sediments, low-molecular-weight (LMW) thiols, and dissolved organic matter (DOM). The impact of isotope exchange on methylmercury production in the presence of organic ligands was also evaluated with an iron-reducing bacterium Geobacter sulfurreducens PCA in a phosphate buffered solution (pH 7.4). Here, we found that spiked 198 Hg readily exchanged with mineral-bound ambient Hg(II) despite concurrent Hg(II) adsorption and immobilization on the solids. Rapid exchange (<3 min) was also observed between spiked 198 Hg and 200 Hg pre-equilibrated with LMW thiols and DOM in solution. While the exchange did not cause net changes in Hg(II) chemical speciation, it resulted in redistribution of Hg(II) isotopes bound to the ligands and thus an apparently similar methylation rate and magnitude of the spiked 198 Hg and pre-existing 200 Hg by PCA cells when 198 Hg and 200 Hg were added at 1:1 ratio. These observations underscore the importance of isotope exchange when an enriched Hg isotope is applied in environmental matrices, as the exchange could potentially lead to biased rate calculations of Hg(II) transformation and bioaccumulation and thus risk assessments of new Hg(II) input to the natural ecosystems.

58 GEOSCIENCES↗
DOE OSTI2023

A data analysis method to rapidly characterize gallium concentration in plutonium matrices using LIBS

The processing of actinide samples is a complex and costly endeavor that requires compositional analysis at various stages. Laser-induced breakdown spectroscopy (LIBS) has been used to analyze actinide-containing samples in many nuclear applications including waste management, fuel processing and forensics. The LIBS spectrum obtained from actinide materials are generally extremely complex, exhibiting many thousands of strong emission lines. This makes it difficult to identify other elements within the sample of interest, given the rich and dominant actinide spectrum. Here, in this article, we describe a recent effort to identify and quantify impurities and alloying constituents in plutonium matrices using a hand-held LIBS instrument that is used to rapidly and efficiently measure an emission spectrum from a material sample. We tabulate the emission line positions and intensities of plutonium. We report the development of machine-learning software that can identify gallium and quantify its concentration in plutonium matrices. This work has the potential to provide a rapid and nearly non-destructive technique that allows more confidence in characterizing the composition of materials that are present within complex actinide associated targets. We describe how our LIBS measurements and data analysis methods have successfully quantified the gallium concentration in a variety of samples.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗