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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 865 records · Page 48
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

An improved method for uranium separation from urine for rapid bioassay by inductively coupled plasma mass spectrometry

Bioassay monitoring is an important capability for any facility that works with significant amounts of radioactive material. The speed at which these analyses can be made is critical in the event of a potential exposure. Here, we present a new method that facilitates the rapid separation of uranium from a urine matrix for assay and isotopic determination by inductively coupled plasma mass spectrometry. This method is validated with archived urine samples that were previously analyzed using established, more time consuming methods. The sources of uncertainty for uranium assay and isotopic measurements are modelled using the Monte Carlo method to better understand the precision and accuracy of this method at the limit of quantification.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
NASA NTRS2017

Comparison of Multiscale Method of Cells-Based Models for Predicting Elastic Properties of Filament Wound C/C-SiC

Three different multiscale models, based on the method of cells (generalized and high fidelity) micromechanics models were developed and used to predict the elastic properties of C/C-SiC composites. In particular, the following multiscale modeling strategies were employed: Concurrent multiscale modeling of all phases using the generalized method of cells, synergistic (two-way coupling in space) multiscale modeling with the generalized method of cells, and hierarchical (one-way coupling in space) multiscale modeling with the high fidelity generalized method of cells. The three models are validated against data from a hierarchical multiscale finite element model in the literature for a repeating unit cell of C/C-SiC. Furthermore, the multiscale models are used in conjunction with classical lamination theory to predict the stiffness of C/C-SiC plates manufactured via a wet filament winding and liquid silicon infiltration process recently developed by the German Aerospace Institute.

multiscale modeling↗
DOE OSTI2023

Investigation of Best-Practices and Computationally Inexpensive Radiative Exchange Models for Discrete Element Method Modeling of Aluminosilicate Particles in Concentrating Solar Power Environments

Chemically inert, aluminosilicate based particles have been investigated as both a thermal transport and sensible energy storage medium for concentrating solar power facilities. These particles will experience a wide range of operating temperatures (300-1000 K) and handling conditions (dense to dilute falling particle curtains, dense granular flows, or dense structures), requiring specially-designed and optimized infrastructures. The relative influence of collisional and frictional interactions between particles varies based on temperature-dependent particulate properties and greatly impacts the bulk, granular flow behavior. These underlying physics are captured using discrete element method modeling tools. However, this modeling method is computationally expensive as each particle position and interaction is tracked during the simulation. These modeling methods are further complicated by introducing temperature-dependent particle properties, high-temperature radiative exchange, and directional irradiation sources experienced by granular flows in concentrating solar power environments. In this study, coupled experimental and numerical slump testing of aluminosilicate particles was performed and computationally efficient radiative exchange models were evaluated to establish best-practices for discrete element method models for concentrating solar power environments. The three particle types investigated included Carbobead HSP 30 /60, Carbobead CP 30/60, and Granusil 4030. Existing modeling limitations and computationally-efficient multi-modal heat transfer models were evaluated using Aspherix®, a commercial discrete element method software. High-temperature (< 1073 K) slump testing of aluminosilicate particles was performed to investigate the deviation between experimentally-observed and numerically-predicted angles of repose introduced by computation-time reduction practices including the relaxation of the particle elastic modulus and coarse-graining. Coarse-graining is used to use a single modeled particle that is representative of a collection of smaller particles, decreasing the computational cost at the expense of geometric accuracy. Additionally, relaxation of the elastic modulus is used to reduce computational time at the expense of an increased, modeled particle overlap. Prior studies have determined that aluminosilicate particles retain a high elastic modulus at high temperatures (< 1073 K), requiring small simulation timesteps to ensure resolved contact forces resemble appropriate solid mechanics. A parametric study was performed to evaluate the influence of computation time improvements on the deviation between experimental and modeled angle of repose across high temperatures < 1073 K. Additionally, numerical case studies were performed on candidate particle systems at varying porosities and temperatures. These studies were performed to investigate the influence of computationally-efficient radiative-exchange modeling methods coupled to Aspherix® on modeled accuracy and computation time. The recently-developed distance-based approximation was evaluated in estimating radiative exchange between particles and participating surfaces located in close proximity. The distance based approximation was developed to use tabulated estimates of the radiative distribution factor between individual particles and surfaces in close proximity (< 40 particle radii). These methods were expanded to the aluminosilicate particles of interest, including the influence of particle size distributions. To capture radiative exchange between particles and surfaces not in close proximity (> 40 particle radii) and to capture the absorption of directional irradiation from concentrating solar resources, a volumetrically-averaged radiative distribution factor was calculated between the modeled granular flow and surfaces using Monte Carlo ray-tracing for participating media. Volume-averaged absorption and scattering coefficients were predicted using a volumetric discretization of the modeled domain with monodisperse approximations based on geometric optics and experimentally-determined scattering phase functions for aluminosilicate particles.

14 SOLAR ENERGY↗
NASA NTRS1981

Electromagnetic-gravitational energy systems

Two methods are considered to 'tap' the earth's rotational energy. This ancient 'collapsed gravitational energy' exceeds the earth-lunar binding energy. One involves an orbiting 'electromagnetic-gravitational' coupling system whereby the earth's rotation, with its nonuniform mass distribution, first uses gravity to add orbital energy to a satellite, similar to a planetary 'flyby'. The second stage involves enhanced satellite 'drag' as current-carrying coils withdraw the added orbital energy as they pass through the earth's nonuniform magnetic field. A second more direct method couples the earth's rotational motion using conducting wires moving through the noncorotating part (ionospheric current systems) of the geomagnetic field. These methods, although not immediately feasible, are considerably more efficient than using pure gravitational coupling to earth-moon tides.

Schatten, K. H.↗
NASA NTRS1986

Brush-Type Connectors for Thermoelectric Elements

Wire brushes used to connect positive and negative legs of semiconductor thermoelectric generators to power leads and heat sources and sinks. Brushes are flexible thermal and electrical conductors that readily accommodate expansion and contraction of legs with changing temperature. Thus, direct conductive coupling between heat source and sink allowed, in contrast to older and less efficient method of having to couple radiatively to accommodate thermal expansion.

Wood, C.↗
NASA NTRS1992

Analysis and design of planar and non-planar wings for induced drag minimization

The goal of the work reported herein is to develop and validate computational tools to be used for the design of planar and non-planar wing geometries for minimum induced drag. Because of the iterative nature of the design problem, it is important that, in addition to being sufficiently accurate for the problem at hand, these tools need to be reasonably fast and computationally efficient. Toward this end, a method of predicting induced drag in the presence of a free wake has been coupled with a panel method. The induced drag prediction technique is based on the application of the Kutta-Joukowski law at the trailing edge. Until now, the use of this method has not been fully explored and pressure integration and Trefftz-plane calculations favored. As is shown in this report, however, the Kutta-Joukowski method is able to give better results for a given amount of effort than the more commonly used techniques, particularly when relaxed wakes and non-planar wing geometries are considered. Using these methods, it is demonstrated that a reduction in induced drag can be achieved through non-planar wing geometries. It remains to determine what overall drag reductions are possible when the induced drag reduction is traded-off against increased wetted area. With the design methodology that is described herein, such trade studies can be performed in which the non-linear effects of the free wake are taken into account.

Mortara, Karl W.↗
DOE OSTI2026

Photoluminescence line shapes of nanocrystals: Contributions from first- and second-order vibronic couplings

Here, we present a microscopic, parameter-free approach for computing the photoluminescence spectra of a single semiconductor nanocrystal. The method derives exciton–phonon coupling directly from the semi-empirical pseudopotential framework and systematically incorporates both diagonal and off-diagonal exciton-phonon interactions, expanded to second-order in the phonon coordinates. The dipole–dipole correlation function was calculated using a Dyson expansion within the Kubo–Toyozawa formalism, enabling a consistent description of the role of pure dephasing and population transfer on the photoluminescence spectral features. Applied to CdSe/CdS core–shell nanocrystals, the approach quantitatively reproduces experimental photoluminescence spectra over a wide temperature range, revealing that quadratic phonon couplings account for nearly half of the homogeneous linewidth above ≈ 100−150 K, while off-diagonal couplings leading to exciton thermalization play only a minor role and only as T → 300 K.

Dephasing Rate↗
NASA NTRS1986

Efficient numerical techniques for complex fluid flows

The central feature in any flow prediction method is the treatment of the coupling between the momentum and continuity equations. In natural-convection flows, the energy equation also becomes strongly coupled with the momentum equations. Because of the nonlinear nature of the coupling, these equations are solved iteratively. Iterative methods are often prone to slow convergence, divergence, and extreme sensitivity to underrelaxation factors. The aim of the present research is to develop more efficient and reliable solution schemes for the coupled flow equations. Such schemes will significantly reduce the expense of computing complex flows encountered in combustion chambers, gas turbines, heat exchangers, and other practical equipment. In the work completed so far, a technique employing norm reduction in conjunction with the successive-substitution and Newton-Raphson techniques was developed. Also, a block-correction procedure for the flow equations is currently being formulated and tested.

Patankar, Suhas V.↗
DOE OSTI2021

Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package

This article summarizes technical advances contained in the fifth major release of the Q-Chem quantum chemistry program package, covering developments since 2015. A comprehensive library of exchange-correlation functionals, along with a suite of correlated many-body methods, continues to be a hallmark of the Q-Chem software. The many-body methods include novel variants of both coupled-cluster and configuration-interaction approaches along with methods based on the algebraic diagrammatic construction and variational reduced density-matrix methods. Methods highlighted in Q-Chem 5 include a suite of tools for modeling core-level spectroscopy, methods for describing metastable resonances, methods for computing vibronic spectra, the nuclear-electronic orbital method, and several different energy decomposition analysis techniques. High-performance capabilities including multithreaded parallelism and support for calculations on graphics processing units are described. Q-Chem boasts a community of well over 100 active academic developers, and the continuing evolution of the software is supported by an "open teamware" model and an increasingly modular design.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Multirate linearly-implicit GARK schemes

Many complex applications require the solution of initial-value problems where some components change fast, while others vary slowly. Multirate schemes apply different step sizes to resolve different components of the system, according to their dynamics, in order to achieve increased computational efficiency. The stiff components of the system, fast or slow, are best discretized with implicit base methods in order to ensure numerical stability. To this end, linearly implicit methods are particularly attractive as they solve only linear systems of equations at each step. This paper develops the Multirate GARK-ROS/ROW (MR-GARK-ROS/ROW) framework for linearly-implicit multirate time integration. The order conditions theory considers both exact and approximative Jacobians. The effectiveness of implicit multirate methods depends on the coupling between the slow and fast computations; an array of efficient coupling strategies and the resulting numerical schemes are analyzed. Multirate infinitesimal step linearly-implicit methods, that allow arbitrarily small micro-steps and offer extreme computational flexibility, are constructed. The new unifying framework includes existing multirate Rosenbrock(-W) methods as particular cases, and opens the possibility to develop new classes of highly effective linearly implicit multirate integrators.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1991

Analysis and design of planar and non-planar wings for induced drag minimization

The goal of the work was to develop and validate computational tools to be used for the design of planar and non-planar wing geometries for minimum induced drag. Because of the iterative nature of the design problem, it is important that, in addition to being sufficiently accurate for the problem at hand, they are reasonably fast and computationally efficient. Toward this end, a method of predicting induced drag in the presence of a non-rigid wake is coupled with a panel method. The induced drag prediction technique is based on the Kutta-Joukowski law applied at the trailing edge. Until recently, the use of this method has not been fully explored and pressure integration and Trefftz-plane calculations favored. As is shown in this report, however, the Kutta-Joukowski method is able to give better results for a given amount of effort than the more common techniques, particularly when relaxed wakes and non-planar wing geometries are considered. Using these tools, a workable design method is in place which takes into account relaxed wakes and non-planar wing geometries. It is recommended that this method be used to design a wind-tunnel experiment to verify the predicted aerodynamic benefits of non-planar wing geometries.

Mortara, K.↗
DOE OSTI2020

Aeroelastic oscillations of a pitching flexible wing with structural geometric nonlinearities: Theory and numerical simulation

In this paper, we focus on the derivation of an analytical model of the aeroelastic dynamics of an elastically mounted flexible wing. This equations of motion obtained serve to help understand the behaviour of the aeroelastic wind tunnel setup in question, which consists of a rectangular wing with a uniform NACA 0012 airfoil profile, whose base is free to rotate rigidly about a longitudinal axis. Of particular interest are the structural geometric nonlinearities primarily introduced by the coupling between the rigid body pitch degree-of-freedom and the continuous system. A coupled system of partial differential equations (PDEs) coupled with an ordinary differential equation (ODE) describing axial-bending-bending-torsion-pitch motion is derived using Hamilton's principle. A finite dimensional approximation of the system of coupled differential equations is obtained using the Galerkin method, leading to a system of coupled nonlinear ODEs. Subsequently, these nonlinear ODEs are solved numerically using Houbolt's method. The results that are obtained are verified by comparison with the results obtained by direct integration of the equations of motion using a finite difference scheme. Adopting a linear unsteady aerodynamic model, it is observed that the system undergoes coalescence flutter due to coupling between the rigid body pitch rotation dominated mode and the first flapwise bending dominated mode. Finally, the behaviour of the limit cycle oscillations is primarily influenced by the structural geometric nonlinear terms in the coupled system of PDEs and ODE.

42 ENGINEERING↗
NASA NTRS1992

Comparison of the Brueckner and coupled-cluster approaches to electron correlation

The coupled-cluster and Brueckner electron correlation methods are used to determine the equilibrium structures, dipole moments, harmonic vibrational frequencies, and IR intensities of NH3, FON, Be3, BeC2, and BeO2. The singles and doubles coupled-cluster and Brueckner doubles methods are employed, and the corresponding methods that include a perturbational estimate of connected triple excitations are also investigated. The T sub 1 diagnostic is found to provide a good indication of the magnitude of the difference between the results obtained with the coupled-cluster and Brueckner methods. For NH3, the T sub 1 diagnostic is small and so the differences between results obtained from coupled-cluster and Brueckner theories are quite small. It is found for all of the molecules under consideration that inclusion of the contribution from connected triple excitations is more important than the differences between the Brueckner and coupled-cluster correlation methods.

Lee, Timothy J.↗
NASA NTRS2017

Coupled Data Assimilation for Integrated Earth System Analysis and Prediction: Goals, Challenges, and Recommendations

The purpose of this report is to identify fundamental issues for coupled data assimilation (CDA), such as gaps in science and limitations in forecasting systems, in order to provide guidance to the World Meteorological Organization (WMO) on how to facilitate more rapid progress internationally. Coupled Earth system modeling provides the opportunity to extend skillful atmospheric forecasts beyond the traditional two-week barrier by extracting skill from low-frequency state components such as the land, ocean, and sea ice. More generally, coupled models are needed to support seamless prediction systems that span timescales from weather, subseasonal to seasonal (S2S), multiyear, and decadal. Therefore, initialization methods are needed for coupled Earth system models, either applied to each individual component (called Weakly Coupled Data Assimilation - WCDA) or applied the coupled Earth system model as a whole (called Strongly Coupled Data Assimilation - SCDA). Using CDA, in which model forecasts and potentially the state estimation are performed jointly, each model domain benefits from observations in other domains either directly using error covariance information known at the time of the analysis (SCDA), or indirectly through flux interactions at the model boundaries (WCDA). Because the non-atmospheric domains are generally under-observed compared to the atmosphere, CDA provides a significant advantage over single-domain analyses. Next, we provide a synopsis of goals, challenges, and recommendations to advance CDA: Goals: (a) Extend predictive skill beyond the current capability of NWP (e.g. as demonstrated by improving forecast skill scores), (b) produce physically consistent initial conditions for coupled numerical prediction systems and reanalyses (including consistent fluxes at the domain interfaces), (c) make best use of existing observations by allowing observations from each domain to influence and improve the full earth system analysis, (d) develop a robust observation-based identification and understanding of mechanisms that determine the variability of weather and climate, (e) identify critical weaknesses in coupled models and the earth observing system, (f) generate full-field estimates of unobserved or sparsely observed variables, (g) improve the estimation of the external forcings causing changes to climate, (h) transition successes from idealized CDA experiments to real-world applications. Challenges: (a) Modeling at the interfaces between interacting components of coupled Earth system models may be inadequate for estimating uncertainty or error covariances between domains, (b) current data assimilation methods may be insufficient to simultaneously analyze domains containing multiple spatiotemporal scales of interest, (c) there is no standardization of observation data or their delivery systems across domains, (d) the size and complexity of many large-scale coupled Earth system models makes it is difficult to accurately represent uncertainty due to model parameters and coupling parameters, (e) model errors lead to local biases that can transfer between the different Earth system components and lead to coupled model biases and long-term model drift, (e) information propagation across model components with different spatiotemporal scales is extremely complicated, and must be improved in current coupled modeling frameworks, (h) there is insufficient knowledge on how to represent evolving errors in non-atmospheric model components (e.g. as sea ice, land and ocean) on the timescales of NWP.

CDA↗
DOE OSTI2026

Energetics of the nucleation and glide of disconnection modes in symmetric tilt grain boundaries

Grain boundaries (GBs) evolve by the nucleation and glide of disconnections, which are dislocations with a step character. In this work, motivated by recent success in predicting GB properties such as the shear coupling factor and mobility from the intrinsic properties of disconnections, we develop a systematic method to calculate the energy barriers for the nucleation and glide of individual disconnection modes under arbitrary driving forces and a quasi-2D setting. This method combines tools from bicrystallography to enumerate disconnection modes and the Nudged elastic band (NEB) method to calculate their energetics, yielding minimum energy paths and atomistic mechanisms for the nucleation and glide of each disconnection mode. We apply the method to accurately predict shear coupling factors of $[001]$ symmetric tilt grain boundaries in Cu. Particular attention is paid to the boundaries where the dislocation-based disconnection nucleation model produces incorrect nucleation barriers. We demonstrate that the method can accurately compute energy barriers and predict shear-coupling factors in the low-temperature regime. For certain disconnection modes in which the assumptions underlying our method do not hold, we report upper bounds on the energy barriers for disconnection nucleation and glide. In addition, the NEB trajectories reveal interesting phenomena such as the dissociation of a higher energy mode into lower energy modes, and in some cases, shear coupling being mediated by partial disconnections, wherein the GB structure temporarily changes to a metastable state before reverting back to its original structure. Graphical abstract

36 MATERIALS SCIENCE↗
DOE OSTI2024

Accuracy of the explicit energy-conserving particle-in-cell method for under-resolved simulations of capacitively coupled plasma discharges

The traditional explicit electrostatic momentum-conserving particle-in-cell algorithm requires strict resolution of the electron Debye length to deliver numerical stability and accuracy. The explicit electrostatic energy-conserving particle-in-cell algorithm alleviates this constraint with minimal modification to the traditional algorithm, retaining its simplicity, ease of parallelization, and acceleration on modern supercomputing architectures. In this article, we apply the algorithm to model a one-dimensional radio frequency capacitively coupled plasma discharge relevant to industrial applications. The energy-conserving approach closely matches the results from the momentum-conserving algorithm and retains accuracy even for cell sizes up to 8 times the electron Debye length. For even larger cells, the algorithm loses accuracy due to poor resolution of steep gradients within the radio frequency sheath. Accuracy can be recovered by adopting a non-uniform grid, which resolves the sheath and allows for cell sizes up to 32 times the electron Debye length in the quasi-neutral bulk of the discharge. The effect is an up to 8 times reduction in the number of required simulation cells, an improvement that can compound in higher-dimensional simulations. We therefore consider the explicit energy-conserving algorithm as a promising approach to significantly reduce the computational cost of full-scale device simulations and a pathway to delivering kinetic simulation capabilities of use to industry.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗