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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 649 records · Page 36
All sourcesNASA NTRSDOE OSTI
NASA NTRS1987

Theoretical study of the dipole moment function of OH(X 2Pi)

A complete theoretical electric dipole moment function mu(r) is computed for OH(X 2Pi) at the full configuration-interaction (FCI) level for DZP + diffuse Gaussian basis set. The energy and dipole moment are also determined with 2d functions on oxygen at seven r values. The following methods are compared to the FCI for both the oxygen 1d and 2d basis sets: single-reference singles-plus-doubles configuration interaction (SDCI), SDCI with Davidson's correction, the coupled pair functional approach (CPF) and a modified form of CPF, CASSCF, and CASSCF-MRSDCI, and the external contracted CI(CCI) method. The dipole moments are evaluated both as an expectation value and by finite-field methods. The results support the superiority of evaluating the dipole moment as an energy derivative rather than as an expectation value.

Langhoff, Stephen R.↗
DOE OSTI2020

Ab Initio Treatment of Collective Correlations and the Neutrinoless Double Beta Decay of 48 Ca

Working with Hamiltonians from chiral effective field theory, we develop a novel framework for describing arbitrary deformed medium-mass nuclei by combining the in-medium similarity renormalization group with the generator coordinate method. The approach leverages the ability of the first method to capture dynamic correlations and the second to include collective correlations without violating symmetries. In this work, we use our scheme to compute the matrix element that governs the neutrinoless double beta decay of 48 Ca to 48 Ti, and find it to have the value 0.61, near or below the predictions of most phenomenological methods. The result opens the door to ab initio calculations of the matrix elements for the decay of heavier nuclei such as 76 Ge, 130 Te, and 136 Xe.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Tunable Growth of Layered Double Hydroxide Nanosheets through Hydrothermal Conversion of Atomic Layer Deposition Seed Layers

To enable the design and manufacturing of hierarchical nanomaterial architectures, there is a need for synthesis and processing methods that can enable tunable geometric control at the nanoscale while maintaining conformality on complex 3-D templates. Here, in this study, we explore the programmable control of vertically oriented Zn-Al layered double hydroxide (LDH) nanosheet arrays using atomic layer deposition (ALD) to deposit a seed layer of Al 2 O 3 , which is subsequently consumed and converted into the LDH phase under hydrothermal growth conditions. We demonstrate tunable control over the spacing and length of the nanosheets by varying the thickness of the initial ALD seed layer with subnanometer precision. This can be viewed as a nanoscale titration reaction, where Al acts as the limiting reagent during the hydrothermal synthesis of the nanosheets. Elemental mapping demonstrates the dynamic evolution of the resulting morphology, which is driven by surface diffusion and nucleation processes. The conformal nature of ALD allows for hierarchical growth of nanosheets on the surface of a variety of nonplanar substrate geometries, including microposts, paper fibers, and porous ceramic supports. This illustrates the power of ALD to enable bottom-up growth of 3-D nanoarchitectures with tunable geometries by controlling nucleation and growth in subsequent solution reactions.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Kβ X-ray Emission Spectroscopy as a Probe of Cu(I) Sites: Application to the Cu(I) Site in Preprocessed Galactose Oxidase

Cu(I) active sites in metalloproteins are involved in O 2 activation, but their O 2 reactivity is difficult to study due to the Cu(I) d 10 closed shell which precludes the use of conventional spectroscopic methods. Kβ X-ray emission spectroscopy (XES) is a promising technique for investigating Cu(I) sites as it detects photons emitted by electronic transitions from occupied orbitals. Here, we demonstrate the utility of Kβ XES in probing Cu(I) sites in model complexes and a metalloprotein. Using Cu(I)Cl, emission features from double-ionization (DI) states are identified using varying incident X-ray photon energies, and a reasonable method to correct the data to remove DI contributions is presented. Kβ XES spectra of Cu(I) model complexes, having biologically relevant N/S ligands and different coordination numbers, are compared and analyzed, with the aid of density functional theory (DFT) calculations, to evaluate the sensitivity of the spectral features to the ligand environment. While the low-energy Kβ 2,5 emission feature reflects the ionization energy of ligand np valence orbitals, the high-energy Kβ 2,5 emission feature corresponds to transitions from molecular orbitals (MOs) having mainly Cu 3d character with the intensities determined by ligand-mediated d–p mixing. A Kβ XES spectrum of the Cu(I) site in preprocessed galactose oxidase (GO pre ) supports the 1Tyr/2His structural model that was determined by our previous X-ray absorption spectroscopy and DFT study. Finally, the high-energy Kβ 2,5 emission feature in the Cu(I)-GO pre data has information about the MO containing mostly Cu 3d x 2 –y 2 character that is the frontier molecular orbital (FMO) for O 2 activation, which shows the potential of Kβ XES in probing the Cu(I) FMO associated with small-molecule activation in metalloproteins.

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

Bifacial Multilayer Graphene Float Transfer

A method for graphene transfer which is referred to as “bifacial transfer” that allows transfer of multilayer chemical vapor deposition (CVD) graphene from both sides of a native metal substrate, such as an as-received nickel catalyst, is presented. In traditional transfer methods, the graphene on the “non-preferred” side, that is, the bottom of the substrate, is removed with oxygen plasma before removal of the metal catalyst in etchant solution. Although this treatment prevents undesired aggregation of the graphene films, it fails to utilize both sides of CVD-grown graphene. The bifacial transfer method reduces the cost of multilayer graphene by allowing the transfer of graphene from both sides of the substrate. The quality of graphene transferred from both sides onto target glass and polymer substrates is compared. The results of optical microscopy, confocal Raman spectroscopy, atomic force microscopy, and electronic transport measurements suggest that the quality of the multilayer graphene on the “non-preferred” side does not differ significantly from that of the “preferred” side. Overall, this method will allow more efficient and cost-effective use of graphene by doubling the usable graphene per area of growth substrate, and by eliminating the need for intermediate sacrificial transfer substrates such as poly(methyl methacrylate).

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2023

Treatment of brackish water for fossil power plant cooling

In this study, we evaluated the technical, economic and environmental impacts of retrofitting brackish groundwater treatment systems at existing coal- and gas-fired electric generating units (EGUs) to reduce freshwater consumption in wet cooling towers. Based on fleet averages, retrofitting brackish water treatment systems decreases unit freshwater consumption by 94–100%, while increasing the cost of electricity generation by 8–10%. The unit capacity shortfalls are less than 1.1%. The resulting cost of freshwater consumption savings by brackish water treatment is US$1.7 m -3 and US$2.9 m -3 on average for coal- and gas-fired EGUs, respectively. However, these trade-offs are highly affected by the brine disposal method. The use of thermal zero liquid discharge for brine disposal can roughly double the average cost of freshwater consumption savings. The cost-effectiveness of brackish water treatment compared with dry cooling deployment depends on how concentrated brines are managed. In conclusion, the identified trade-offs and their dependence fill knowledge gaps to better inform water management.

20 FOSSIL-FUELED POWER PLANTS↗
DOE OSTI2022

GFINNs: GENERIC formalism informed neural networks for deterministic and stochastic dynamical systems

Here we propose the GENERIC formalism informed neural networks (GFINNs) that obey the symmetric degeneracy conditions of the GENERIC formalism. GFINNs comprise two modules, each of which contains two components. We model each component using a neural network whose architecture is designed to satisfy the required conditions. The component-wise architecture design provides flexible ways of leveraging available physics information into neural networks. We prove theoretically that GFINNs are sufficiently expressive to learn the underlying equations, hence establishing the universal approximation theorem. We demonstrate the performance of GFINNs in three simulation problems: gas containers exchanging heat and volume, thermoelastic double pendulum and the Langevin dynamics. In all the examples, GFINNs outperform existing methods, hence demonstrating good accuracy in predictions for both deterministic and stochastic systems.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

NCCS High Performance GMRES Mixed Precision

HPG-MxP is a software package that performs a fixed number of multigrid preconditioned (using a Gauss-Seidel smoother) Generalized minimal residual (PGMRES) iterations in order to solve a possibly nonsymmetric large sparse linear system of equations. It is designed to be a benchmark to measure a computer's performance for sparse linear algebra workloads typical in scientific computing while allowing the use of mixed precision methods. The solution is required to have convergence characteristics and accuracy similar to double precision GMRES. It is based on the High Performance Conjugate Gradient Benchmark (HPCG) which restricts all implementations to use only the IEEE double precision format (FP64). The original implementation (https://github.com/hpg-mxp/hpg-mxp) was written by Ichitaro Yamazaki, Jennifer Loe, Christian Glusa, Sivasankaran Rajamanickam, Piotr Luszczek, and Jack Dongarra. Please refer to that repository for documentation on the original implementation. This version is maintained by the National Center for Computational Sciences at Oak Ridge National Laboratory. It is highly scalable and optimized for Oak Ridge Leadership Computing Facility (OLCF) systems, particularly Frontier.

Kashi, Aditya [Oak Ridge National Laboratory (ORNL↗
NASA NTRS1975

A preliminary study of air-pollution measurement by active remote-sensing techniques

Air pollutants are identified, and the needs for their measurement from satellites and aircraft are discussed. An assessment is made of the properties of these pollutants and of the normal atmosphere, including interactions with light of various wavelengths and the resulting effects on transmission and scattering of optical signals. The possible methods for active remote measurement are described; the relative performance capabilities of double-ended and single-ended systems are compared qualitatively; and the capabilities of the several single-ended or backscattering techniques are compared quantitatively. The differential-absorption lidar (DIAL) technique is shown to be superior to the other backscattering techniques. The lidar system parameters and their relationships to the environmental factors and the properties of pollutants are examined in detail. A computer program that models both the atmosphere (including pollutants) and the lidar system is described. The performance capabilities of present and future lidar components are assessed, and projections are made of prospective measurement capabilities for future lidar systems. Following a discussion of some important operational factors that affect both the design and measurement capabilities of airborne and satellite-based lidar systems, the extensive analytical results obtained through more than 1000 individual cases analyzed with the aid of the computer program are summarized and discussed. The conclusions are presented. Recommendations are also made for additional studies to investigate cases that could not be explored adequately during this study.

Wright, M. L.↗
NASA NTRS1980

The fate of the downgoing slab - A study of the moment tensors from body waves of complex deep-focus earthquakes

Two large, complex deep-focus earthquakes are analyzed, using body waves, to determine the relative locations and equivalent forces of the component events. Details of the source mechanism determination are given, with special emphasis on the means of comparing results for double-couple and more general models. The formalism includes a description of a method for calculating the confidence ellipses around the principal axes of the moment tensor. An interpretation of the results suggests that the mechanism of deep-focus earthquakes is controlled by the buoyancy of the slab and the change in viscosity at the 650 km discontinuity.

Strelitz, R. A.↗
NASA NTRS1984

Fracture of composite-adhesive-composite systems

This program was undertaken to initiate the development of a test method for testing adhesive joints in metal-adhesive-composite systems. The uniform double cantilever beam (UDCB) and the width tapered beam (WTB) specimen geometries were evaluated for measuring Mode I fracture toughness in these systems. The WTB specimen is the preferred geometry in spite of the fact that it is more costly to machine than the UDCB specimen. The use of loading tabs attached to thin sheets of composites proved to be experimentally unsatisfactory. Consequently, a new system was developed to load thin sheets of adherends. This system allows for the direct measurement of displacement along the load line. In well made joints separation occurred between the plies rather than in the adhesive.

Ripling, E. J.↗
NASA NTRS1986

Measuring Hole Elongation in Bolted Joints

Measurement does not affect joint parameters. Verification of analytical and strength-prediction methods for bolted composite joints based generally on data obtained experimentally from double-lap-joint specimens. In mechanically fastened joints, stresses maximal at fastener holes. Ability to measure accurately hole elongations without affecting joint parameters provides better understanding of elastic and plastic behavior of joint material leading to failure mechanisms in mechanically fastened joints required for design of more-efficient, lightweight composite joints.

Wichorek, G. R.↗
NASA NTRS1991

Rapid Design of Gravity Assist Trajectories

Several International Solar Terrestrial Physics (ISTP) missions require the design of complex gravity assisted trajectories in order to investigate the interaction of the solar wind with the Earth's magnetic field. These trajectories present a formidable trajectory design and optimization problem. The philosophy and methodology that enable an analyst to design and analyse such trajectories are discussed. The so called 'floating end point' targeting, which allows the inherently nonlinear multiple body problem to be solved with simple linear techniques, is described. The combination of floating end point targeting with analytic approximations with a Newton method targeter to achieve trajectory design goals quickly, even for the very sensitive double lunar swingby trajectories used by the ISTP missions, is demonstrated. A multiconic orbit integration scheme allows fast and accurate orbit propagation. A prototype software tool, Swingby, built for trajectory design and launch window analysis, is described.

Carrico, J.↗
NASA NTRS1991

Rapid design of gravity assist trajectories

Several International Solar-Terrestrial Physics (ISTP) missions require the design of complex gravity-assisted trajectories in order to investigate the interaction of the solar wind with the earth's magnetic field. These trajectories present a formidable trajectory design and optimization problem. This paper discusses the philosophy and methodology that enable an analyst to design and analyze such trajectories. The authors describe what is called 'floating end-point' targeting, which allows the inherently nonlinear multiple body problem to be solved with simple linear techniques. This paper demonstrates how floating end-point targeting combines analytic approximations with a Newton method targeter to achieve trajectory design goals quickly, even for the very sensitive double lunar swingby trajectories used by the ISTP missions. A Multiconic orbit integration scheme allows fast and accurate orbit propagation. This paper also describes a prototype software tool, Swingby, which has been built for trajectory design and launch window analysis.

Carrico, J.↗
NASA NTRS1992

Scaling of energy absorbing composite plates

The energy absorption response and crushing characteristics of geometrically scaled graphite-Kevlar epoxy composite plates were investigated. Three different trigger mechanisms including chamfer, notch, and steeple geometries were incorporated into the plate specimens to initiate crushing. Sustained crushing was achieved with a simple test fixture which provided lateral support to prevent global buckling. Values of specific sustained crushing stress (SSCS) were obtained which were comparable to values reported for tube specimens from previously published data. Two sizes of hybrid plates were fabricated; a baseline or model plate, and a full-scale plate with in-plane dimensions scaled by a factor of two. The thickness dimension of the full-scale plates was increased using two different techniques; the ply-level method in which each ply orientation in the baseline laminate stacking sequence is doubled, and the sublaminate technique in which the baseline laminate stacking sequence is repeated as a group. Results indicated that the SSCS is independent of trigger mechanism geometry. However, a reduction in the SSCS of 10-25 percent was observed for the full-scale plates as compared with the baseline specimens, indicating a scaling effect in the crushing response.

Jackson, Karen↗
NASA NTRS1991

A staggered mesh finite difference scheme for the computation of hypersonic Euler flows

A shock capturing finite difference method for systems of hyperbolic conservation laws is presented which avoids the need to solve Riemann problems while being competitive in performance with other current methods. A staggered spatial mesh is employed, so that complicated nonlinear waves generated at cell interfaces are averaged over cell interiors at the next time level. The full method combines to form a conservative version of the modified method of characteristics. The advantages of the method are discussed, and numerical results are presented for the two-dimensional double ellipse problem.

Sanders, Richard↗
NASA NTRS1994

Scaling of energy absorbing composite plates

The energy absorption response and crushing characteristics of geometrically scaled graphite-Kevlar epoxy composite plates were investigated. Two different trigger mechanisms including notch, and steeple geometries were incorporated into the plate specimens to initiate crushing. Sustained crushing was achieved with a new test fixture which provided lateral support to prevent global buckling. Values of specific sustained crushing stress (SSCS) were obtained which were lower than values reported for tube specimens from previously published data. Two sizes of hybrid plates were fabricated; a baseline or model plate, and a full-scale plate with inplane dimensions scaled by a factor of two. The thickness dimension of the full-scale plates was increased using two different techniques: the ply-level method in which each ply orientation in the baseline laminate stacking sequence is doubled, and the sublaminate technique in which the baseline laminate stacking sequence is repeated as a group. Results indicated that the SSCS has a small dependence on trigger mechanism geometry. However, a reduction in the SSCS of 10-25% was observed for the full-scale plates as compared with the baseline specimens, indicating a scaling effect in the crushing response.

Jackson, Karen↗
NASA NTRS2000

DSMC Simulations of Shock Interactions About Sharp Double Cones

This paper presents the results of a numerical study of shock interactions resulting from Mach 10 flow about sharp double cones. Computations are made by using the direct simulation Monte Carlo (DSMC) method of Bird. The sensitivity and characteristics of the interactions are examined by varying flow conditions, model size, and configuration. The range of conditions investigated includes those for which experiments have been or will be performed in the ONERA R5Ch low-density wind tunnel and the Calspan-University of Buffalo Research Center (CUBRC) Large Energy National Shock (LENS) tunnel.

Moss, James N.↗