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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 361 records · Page 20
All sourcesNASA NTRSDOE OSTI
NASA NTRS1989

Advanced development of the boundary element method for steady-state heat conduction

Considerable progress has been made in recent years toward advancing the state-of-the-art in solid mechanics boundary element technology. In the present work, much of this new technology is applied in the development of a general-purpose boundary element method (BEM) for steady-state heat conduction. In particular, the BEM implementation involves the use of higher-order conforming elements, self-adaptive integration and multi-region capability. Two- and three-dimensional, as well as axisymmetric analysis, are incorporated within a unified framework. In addition, techniques are introduced for the calculation of boundary flux, and for the inclusion of thermal resistance across interfaces. As a final extension, an efficient formulation is developed for the analysis of solid three-dimensional bodies with embedded holes. For this last class of problems, the new BEM formulation is particularly attractive, since use of the alternatives (i.e. finite element or finite difference methods) is not practical. A number of detailed examples illustrate the suitability and robustness of the present approach for steady-state heat conduction.

Dargush, G. F.↗
NASA NTRS1979

Wave propagation in ducts using the finite element method

The paper outlines a comparative study designed to assess and compare the accuracy of the finite element method (FEM) for linear and quadratic elements as applied to problems in duct acoustics. The acoustic disturbances are assumed to be irrotational and isentropic so that the problem can be formulated in terms of the acoustic velocity potential. It is shown that for the case of plane wave propagation in a hard-walled annular cylinder, the accuracy of the FEM solution can be increased at higher frequencies by using quadratic triangular elements instead of linear triangular elements. Evidence is presented to enhance the confidence in applying the developed FEM by comparing results with those obtained by other independently developed numerical approaches such as an integral equation technique and a finite difference method.

Majjigi, R. K.↗
NASA NTRS1986

Uniformly high order accurate essentially non-oscillatory schemes 3

In this paper (a third in a series) the construction and the analysis of essentially non-oscillatory shock capturing methods for the approximation of hyperbolic conservation laws are presented. Also presented is a hierarchy of high order accurate schemes which generalizes Godunov's scheme and its second order accurate MUSCL extension to arbitrary order of accuracy. The design involves an essentially non-oscillatory piecewise polynomial reconstruction of the solution from its cell averages, time evolution through an approximate solution of the resulting initial value problem, and averaging of this approximate solution over each cell. The reconstruction algorithm is derived from a new interpolation technique that when applied to piecewise smooth data gives high-order accuracy whenever the function is smooth but avoids a Gibbs phenomenon at discontinuities. Unlike standard finite difference methods this procedure uses an adaptive stencil of grid points and consequently the resulting schemes are highly nonlinear.

Harten, A.↗
NASA NTRS1975

Vaporization response of evaporating drops with finite thermal conductivity

A numerical computing procedure was developed for calculating vaporization histories of evaporating drops in a combustor in which travelling transverse oscillations occurred. The liquid drop was assumed to have a finite thermal conductivity. The system of equations was solved by using a finite difference method programmed for solution on a high speed digital computer. Oscillations in the ratio of vaporization of an array of repetitivity injected drops in the combustor were obtained from summation of individual drop histories. A nonlinear in-phase frequency response factor for the entire vaporization process to oscillations in pressure was evaluated. A nonlinear out-of-phase response factor, in-phase and out-of-phase harmonic response factors, and a Princeton type 'n' and 'tau' were determined. The resulting data was correlated and is presented in graphical format. Qualitative agreement with the open literature is obtained in the behavior of the in-phase response factor. Quantitatively the results of the present finite conductivity spray analysis do not correlate with the results of a single drop model.

Agosta, V. D.↗
NASA NTRS1985

Shock capturing

Recent developments which have improved the understanding of how finite difference methods resolve discontinuous solutions to hyperbolic partial differential equations are discussed. As a result of this understanding improved shock capturing methods are currently being developed and tested. Some of these methods are described and numerical results are presented showing their performance on problems containing shocks in one and two dimensions. A conservative difference scheme is defined. Conservation implies that, except in very special circumstances, shocks must be spread over at least two grid intervals. These two interval shocks are actually attained in one dimension if the shock is steady and an upwind scheme is used. By analyzing this case, the reason for this excellent shock resolution can be determined. This result is used to provide a mechanism for improving the resolution of two dimensional steady shocks. Unfortunately, this same analysis shows that these results cannot be extended to shocks which move relative to the computing grid. Total variation diminishing (TVD) finite difference schemes and flux limiters are introduced to deal with money shocks and contact discontinuities.

Davis, S. F.↗
NASA NTRS2001

A Method of Integrating Aeroheating into Conceptual Reusable Launch Vehicle Design: Evaluation of Advanced Thermal Protection Techniques for Future Reusable Launch Vehicles

A method for integrating Aeroheating analysis into conceptual reusable launch vehicle (RLV) design is presented in this thesis. This process allows for faster turn-around time to converge a RLV design through the advent of designing an optimized thermal protection system (TPS). It consists of the coupling and automation of four computer software packages: MINIVER, TPSX, TCAT, and ADS. MINIVER is an Aeroheating code that produces centerline radiation equilibrium temperatures, convective heating rates, and heat loads over simplified vehicle geometries. These include flat plates and swept cylinders that model wings and leading edges, respectively. TPSX is a NASA Ames material properties database that is available on the World Wide Web. The newly developed Thermal Calculation Analysis Tool (TCAT) uses finite difference methods to carry out a transient in-depth 1-D conduction analysis over the center mold line of the vehicle. This is used along with the Automated Design Synthesis (ADS) code to correctly size the vehicle's thermal protection system (TPS). The numerical optimizer ADS uses algorithms that solve constrained and unconstrained design problems. The resulting outputs for this process are TPS material types, unit thicknesses, and acreage percentages. TCAT was developed for several purposes. First, it provides a means to calculate the transient in-depth conduction seen by the surface of the TPS material that protects a vehicle during ascent and reentry. Along with the in-depth conduction, radiation from the surface of the material is calculated along with the temperatures at the backface and interior parts of the TPS material. Secondly, TCAT contributes added speed and automation to the overall design process. Another motivation in the development of TCAT is optimization. In some vehicles, the TPS accounts for a high percentage of the overall vehicle dry weight. Optimizing the weight of the TPS will thereby lower the percentage of the dry weight accounted for by the TPS. Also, this will lower the cost of the TPS and the overall cost of the vehicle.

Olds, John R.↗
NASA NTRS2001

Evaluation of Advanced Thermal Protection Techniques for Future Reusable Launch Vehicles

A method for integrating Aeroheating analysis into conceptual reusable launch vehicle RLV design is presented in this thesis. This process allows for faster turn-around time to converge a RLV design through the advent of designing an optimized thermal protection system (TPS). It consists of the coupling and automation of four computer software packages: MINIVER, TPSX, TCAT and ADS. MINIVER is an Aeroheating code that produces centerline radiation equilibrium temperatures, convective heating rates, and heat loads over simplified vehicle geometries. These include flat plates and swept cylinders that model wings and leading edges, respectively. TPSX is a NASA Ames material properties database that is available on the World Wide Web. The newly developed Thermal Calculation Analysis Tool (TCAT) uses finite difference methods to carry out a transient in-depth I-D conduction analysis over the center mold line of the vehicle. This is used along with the Automated Design Synthesis (ADS) code to correctly size the vehicle's thermal protection system JPS). The numerical optimizer ADS uses algorithms that solve constrained and unconstrained design problems. The resulting outputs for this process are TPS material types, unit thicknesses, and acreage percentages. TCAT was developed for several purposes. First, it provides a means to calculate the transient in-depth conduction seen by the surface of the TPS material that protects a vehicle during ascent and reentry. Along with the in-depth conduction, radiation from the surface of the material is calculated along with the temperatures at the backface and interior parts of the TPS material. Secondly, TCAT contributes added speed and automation to the overall design process. Another motivation in the development of TCAT is optimization.

Olds, John R.↗
DOE OSTI2023

Solving Seismic Wave Equations on Variable Velocity Models With Fourier Neural Operator

Here, in the study of subsurface seismic imaging, solving the acoustic wave equation is a pivotal component in existing models. The advancement of deep learning (DL) enables solving partial differential equations (PDEs), including wave equations, by applying neural networks to identify the mapping between the inputs and the solution. This approach can be faster than traditional numerical methods when numerous instances are to be solved. Previous works that concentrate on solving the wave equation by neural networks consider either a single velocity model or multiple simple velocity models, which is restricted in practice. Instead, inspired by the idea of operator learning, this work leverages the Fourier neural operator (FNO) to effectively learn the frequency domain seismic wavefields under the context of variable velocity models. We also propose a new framework paralleled FNO (PFNO) for efficiently training the FNO-based solver given multiple source locations and frequencies. Numerical experiments demonstrate the high accuracy of both FNO and PFNO with complicated velocity models in the OpenFWI datasets. Furthermore, the cross-dataset generalization test verifies that PFNO adapts to out-of-distribution velocity models. Finally, PFNO admits higher computational efficiency on large-scale testing datasets than the traditional finite-difference method. The aforementioned advantages endow the FNO-based solver with the potential to build powerful models for research on seismic waves.

58 GEOSCIENCES↗
NASA NTRS1994

Unstructured-grid large-eddy simulation of flow over an airfoil

Historically, large-eddy simulations (LES) have been restricted to simple geometries where spectral or finite difference methods have dominated due to their efficient use of structured grids. Structured grids, however, not only difficulty representing complex domains and adapting to complicated flow features, but also are rather inefficient for simulating flows at high Reynolds numbers. The lack of efficiency stems from the need to resolve the viscous sublayer, which requires very fine resolution in all three directions near the wall. Structured grids make use of a stretching to reduce the normal grid spacing but must carry the fine resolution in the streamwise and spanwise directions throughout the domain. The unnecessarily fine grid for much of the domain leads to disturbingly high grid estimates. Chapman (1979), and later Moin & Jimenez (1993), pointed out that, in order to advance the technology to airfoils at flight Reynolds numbers, structured grids must be abandoned in lieu of what are known as nested or unstructured grids. The finite element method can efficiently solve the Navier-Stokes equations on unstructured grids. Although the CPU cost per time step per element is somewhat higher than structured grid methods, this effect is more than offset by the reduction in the number of elements. The use of unstructured grids, coupled with the advances in dynamic subgrid-scale modeling such as those made by Germano et al. (1991) and Ghosal et al. (1994), make LES of an airfoil tractable. We have chosen the NACA 4412 airfoil at maximum lift as the first simulation since this flow has not been successfully simulated with the Reynolds-averaged Navier-Stokes equations.

Jansen, Kenneth↗
NASA NTRS1993

Multigrid methods and high order finite difference for flow in transition - Effects of isolated and distributed roughness elements

The high order finite difference and multigrid methods have been successfully applied to direct numerical simulation (DNS) for flow transition in 3D channels and 3D boundary layers with 2D and 3D isolated and distributed roughness in a curvilinear coordinate system. A fourth-order finite difference technique on stretched and staggered grids, a fully-implicit time marching scheme, a semicoarsening multigrid method associated with line distributive relaxation scheme, and a new treatment of the outflow boundary condition, which needs only a very short buffer domain to damp all wave reflection, are developed. These approaches make the multigrid DNS code very accurate and efficient. This makes us not only able to do spatial DNS for the 3D channel and flat plate at low computational costs, but also able to do spatial DNS for transition in the 3D boundary layer with 3D single and multiple roughness elements. Numerical results show good agreement with the linear stability theory, the secondary instability theory, and a number of laboratory experiments.

Liu, C.↗
DOE OSTI2024

Effect of XC functionals and dispersion corrections on the DFT‐computed structural and vibrational properties of SrCl 2 –NaCl and ZrF 4 –LiF

Density functional theory (DFT) calculations were performed to examine the impact of exchange–correlation (XC) functionals and van der Waals corrections (specifically the D3 method) on the structural and vibrational properties of the SrCl 2 –NaCl and ZrF 4 –LiF salt systems. Multiple XC functionals, including the local density approximation (LDA), the generalized gradient approximation using the Perdew–Burke–Ernzerhof (PBE) model, and its modified form suitable for solids (PBEsol), the dispersion-corrected PBE-D3 and PBEsol-D3, were considered. Of these functionals, LDA was found to exhibit the highest degree of error, while PBEsol and PBE-D3 displayed the least error. Underestimated lattice parameters compared with experimental values were observed to result in higher force constants, leading to an overprediction of vibrational frequencies. Conversely, an overestimation of lattice parameters was associated with lower vibrational frequencies. The methodology presented in this study yielded results that are in good agreement with experiment, irrespective of the method (finite differences vs. density functional perturbation theory) employed for calculating infrared and Raman spectra. It was further demonstrated that for alkali halides with weak Raman scattering, utilizing a supercell constructed from primitive cells better predicts Raman features than does the use of conventional cells.

Raman↗
DOE OSTI2023

A Simplified Approach Based on Cellular Automata for Describing Direct Reduced Iron Production in Different Reducing Conditions

A quick computation approach based on cellular automata is developed and implemented to describe the reduction of iron ore pellets by a mixture of reducing agents featured by different H 2 /CO ratios. The evolution of oxygen concentration inside the pellet is followed from the beginning to the end of contact between reducing agent and pellet. The variation of thermal state of pellets and gas mixture is computed based on their initial temperature, considering the heat involved and the convective heat exchange between pellet and gas mixture. The use of cellular automata and finite‐difference method to solve the diffusion equation point out the absence of any diffusion coefficient value, allowing to make the model fit the experimental trial, because the problem is that it is not ruled just by diffusion but also by the concentration variation of reducing agent inside the pellet due to porosity increasing during reduction. The updating of the reducing agents concentration implies a sharp decrease of oxygen concentration that the cellular automata model considers. The developed model is able to provide the in‐line control of reduction process and could be used to adjust the chemical concentration and temperature of injected reducing agents.

Metallurgy & Metallurgical Engineering↗
DOE OSTI2024

A computational study of the effects of graphene additions on electrical properties of polycrystalline copper

The addition of graphene has recently shown promise as a route for the significant improvement of the bulk electrical properties of metallic materials. Here, we explore the effects these additions have on the net electrical conductivity of fabricated copper-graphene (Cu-Gr) nanocomposites as a function of grain structure and grain boundary properties. Synthetic 3D microstructures were generated to represent polycrystalline copper with different average grain diameters and twinned grain boundary fractions. Then, the Poisson equation of electrical transport was solved using a finite difference method in order to predict the net electrical conductivity of each microstructure. In this context, the potential effect of graphene on the conductivity of the composite was evaluated as a function of the number of affected grain boundaries. The results of these calculations indicate that 1.) as supported by literature, net electrical conductivity decreases with decreasing grain size, 2.) the presence of twinned grain boundaries results in smaller loss of conductivity than would otherwise be expected, and 3.) the presence of graphene on the grain boundaries can be expected to lead to improvements in net electrical conductivity. However, we also find that 4.) when the Cu grain structure becomes sufficiently refined, the addition of graphene could conceivably result in significant improvements in electrical conductivity over and above coarse-grained Cu. It is estimated from our calculations that, assuming microstructures with average grain sizes between 100 nm and 100 μm and graphene conductivity 1000 to 10,000 that of a typical Cu grain boundary, an improvement in electrical conductivity of approximately 17% over that of bulk Cu may be attainable. Therefore, by performing this study we suggest a possible route for the improvement of Cu electrical properties through the addition of graphene.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

A reaction–diffusion model for grayscale digital light processing 3D printing

We report that digital light processing (DLP) 3D printing is an additive manufacturing process that utilizes light patterns to photopolymerize a liquid resin into a solid. Due to the accuracy of modern digital micromirror devices (DMD) and recent advances in resin chemistry, it is now possible to create functionally graded structures using different light intensity values, also known as grayscale DLP (g-DLP). Different intensities of light lead to differences in the polymer crosslinking density after curing, which ultimately produces a part with gradients of material properties. However, g-DLP is a complicated process. First, the DLP printing is a highly coupled chemical and physical process that involves light propagation, chemical reactions, species diffusion, heat transfer, volume shrinkage, and changes in mechanical behaviors of the curing resin. Second, in g-DLP, light gradients create strong in plane gradients of chemical species concentrations in the curing liquid resin due to the strong dependence of light intensity on the rate of monomer crosslinking. Furthermore, light gradients through the depth create concentration gradients due to the degree of cure dependent light absorption and the use of photoabsorbers. These complex physical features of the printing process must be understood in order to properly control printing parameters such as light exposure time, printing speed, and grayscale variations to achieve accurate mechanical properties. In this paper, a photopolymerization reaction–diffusion model is developed and used in conjunction with experiments to investigate the coupled effects of light propagation, chemical reaction rates, and species diffusion during g-DLP 3D printing. The model is implemented numerically utilizing the finite difference method and simulation results are compared to experimental findings of simple printed structures. The agreement between experimental and model predictions of simple quantities of interest, such as geometric feature sizes, shows that the model can capture the overcure due to free-radical and other species diffusion during printing when grayscale patterns are employed. This model lays the groundwork for future extensions that can incorporate more complex coupled physics such as heat transfer, volume shrinkage, and material property evolution, which are critically important in utilizing g-DLP 3D printing for the fabrication of high-performance parts which excellent geometric and material property tolerances.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Sylvester-preconditioned adaptive-rank implicit time integrators for advection-diffusion equations with variable coefficients

Here, we consider the adaptive-rank integration of multi-dimensional time-dependent advection-diffusion partial differential equations (PDEs) with variable coefficients. We employ a standard finite-difference method for spatial discretization coupled with high-order diagonally implicit Runge-Kutta temporal schemes. The discrete equation is a generalized Sylvester equation (GSE), which we solve with a projection-based adaptive-rank algorithm structured around two key strategies: (i) constructing dimension-wise subspaces using a novel atypical extended Krylov strategy, and (ii) efficiently solving the basis coefficient matrix with a preconditioned GMRES solver. The low-rank decomposition is performed in 2D using SVD and with high-order SVD (HOSVD) in 3D to represent the tensor in a compressed Tucker format. For d-dimensional problems (here, d = 2 or 3), the computational complexity and memory storage of the approach are found numerically to scale as and $\mathscr{O}(Nr^2) + \mathscr{O} (r^{d+1})$ and $\mathscr{O}(Nr) + \mathscr{O} (r^{d})$, respectively, with the one-dimensional resolution and the maximal rank during the Krylov iteration (which we find to be largely independent of on our numerical examples). We present numerical examples that illustrate the advertised properties of the algorithm.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Characterization of high-temperature figure of merit for solar-thermal absorbers

The figure of merit (FOM) is a widely used metric to characterize the solar-thermal conversion performance of solar absorber layers. Many of previous works have reported FOMs estimated from the radiative properties measured at room temperature. However, advanced concentrated solar power (CSP) plants operate at very high temperatures (~750°C), which can strongly affect the absorber’s radiative properties. Here, the present work proposes using a 1-D conduction-based reference bar technique to directly measure the converted thermal energy to determine the FOM at high absorber temperatures (≳ 750°C) while operating under a large solar concentration (~ 1200 x suns). Using the finite difference method, we carefully analyze several key parameters influencing the design of the experimental setup, such as temperature distribution, material properties, heat loss, and sensor accuracy. In addition, a rigorous uncertainty analysis is incorporated into the FOM to ascertain the confidence level of the result. We validate this new technique on a custom-built tungsten reference bar with an oxidized Inconel 625 solar-thermal absorber. A good agreement between the model and the experiment shows the reliability of the FOM measurement with a well-defined uncertainty. The same method can be implemented to measure the high-temperature FOM of most surface or volumetric solar absorbers for CSP.

14 SOLAR ENERGY↗
DOE OSTI2024

Highly confined epsilon-near-zero and surface phonon polaritons in SrTiO 3 membranes

Recent theoretical studies have suggested that transition metal perovskite oxide membranes can enable surface phonon polaritons in the infrared range with low loss and much stronger subwavelength confinement than bulk crystals. Such modes, however, have not been experimentally observed so far. Here, using a combination of far-field Fourier-transform infrared (FTIR) spectroscopy and near-field synchrotron infrared nanospectroscopy (SINS) imaging, we study the phonon polaritons in a 100 nm thick freestanding crystalline membrane of SrTiO 3 transferred on metallic and dielectric substrates. We observe a symmetric-antisymmetric mode splitting giving rise to epsilon-near-zero and Berreman modes as well as highly confined (by a factor of 10) propagating phonon polaritons, both of which result from the deep-subwavelength thickness of the membranes. Theoretical modeling based on the analytical finite-dipole model and numerical finite-difference methods fully corroborate the experimental results. Our work reveals the potential of oxide membranes as a promising platform for infrared photonics and polaritonics.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Real-space solution to the electronic structure problem for nearly a million electrons

We report a Kohn–Sham density functional theory calculation of a system with more than 200 000 atoms and 800 000 electrons using a real-space high-order finite-difference method to investigate the electronic structure of large spherical silicon nanoclusters. Our system of choice was a 20 nm large spherical nanocluster with 202 617 silicon atoms and 13 836 hydrogen atoms used to passivate the dangling surface bonds. To speed up the convergence of the eigenspace, we utilized Chebyshev-filtered subspace iteration, and for sparse matrix–vector multiplications, we used blockwise Hilbert space-filling curves, implemented in the PARSEC code. For this calculation, we also replaced our orthonormalization + Rayleigh–Ritz step with a generalized eigenvalue problem step. We utilized all of the 8192 nodes (458 752 processors) on the Frontera machine at the Texas Advanced Computing Center. We achieved two Chebyshev-filtered subspace iterations, yielding a good approximation of the electronic density of states. Our work pushes the limits on the capabilities of the current electronic structure solvers to nearly 106 electrons and demonstrates the potential of the real-space approach to efficiently parallelize large calculations on modern high-performance computing platforms.

Chemistry↗