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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 775 records · Page 43
All sourcesNASA NTRSDOE OSTI
NASA NTRS1985

Strategy for reflector pattern calculation: Let the computer do the work

Using high frequency approximations, the secondary pattern of a reflector antenna can be calculated by numerically evaluating a radiation integral I(u,v). In recent years, tremendous effort has been expended to reducing I(u,v) to Fourier integrals. These reduction schemes are invariably reflector geometry dependent. Hence, different analyses/computer software development must be carried out for different reflector shapes/boundaries. it is pointed out, that, as the computer power improves, these reduction schemes are no longer necessary. Comparable accuracy and computation time can be achieved by evaluating I(u,v) by a brute force FFT described in this note. Furthermore, there is virtually no restriction on the reflector geometry by using the brute force FFT.

Lam, P. T.↗
NASA NTRS1986

Strategy for reflector pattern calculation - Let the computer do the work

Using high frequency approximations, the secondary pattern of a reflector antenna can be calculated by numerically evaluating a radiation integral I(u,v). In recent years, tremendous effort has been expended to reducing I(u,v) to Fourier integrals. These reduction schemes are invariably reflector geometry dependent. Hence, different analyses/computer software development must be carried out for different reflector shapes/boundaries. It is pointed out, that, as the computer power improves, these reduction schemes are no longer necessary. Comparable accuracy and computation time can be achieved by evaluating I(u,v) by a brute force FFT described in this note. Furthermore, there is virtually no restriction on the reflector geometry by using the brute force FFT.

Lam, P. T.↗
DOE OSTI2022

Frontier (HPE Cray EX) Exascale Supercomputer at the Oak Ridge Leadership Computing Facility

Frontier is the HPE Cray EX exascale supercomputer deployed and operated by the Oak Ridge Leadership Computing Facility (OLCF) at Oak Ridge National Laboratory (ORNL). Frontier is designed for large-scale modeling, simulation, and AI workloads and is built from HPE Cray EX system architecture with AMD CPUs and AMD Instinct GPU accelerators connected by the HPE Slingshot interconnect. System composition (representative production configuration): Frontier is composed of approximately 74 cabinets with 128 compute nodes per cabinet (~9,400 compute nodes total). Each compute node contains one 64-core AMD EPYC CPU and four AMD Instinct MI250X GPUs. Nodes are connected using HPE Slingshot (Slingshot-200 class) networking with multiple NIC ports per node providing high injection bandwidth. Frontier is connected to the Orion parallel file system (multi-tier Lustre) providing a large, center-wide high-performance storage namespace. Operational context: Frontier entered public prominence as the first system to reach No. 1 on the TOP500 list in May 2022 (HPL benchmark), establishing the first widely recognized exascale-era performance milestone. The system supports DOE Office of Science mission workloads and enables leadership-class computational science and AI for open science users.

AMD EPYC↗
NASA NTRS2012

Further Examination of a Simplified Model for Positronium-Helium Scattering

While carrying out investigations on Ps-He scattering we realized that it would be possible to improve the results of a previous work on zero-energy scattering of ortho-positronium by helium atoms. The previous work used a model to account for exchange and also attempted to include the effect of short-range Coulomb interactions in the close-coupling approximation. The 3 terms that were then included did not produce a well-converged result but served to give some justification to the model. Now we improve the calculation by using a simple variational wave function, and derive a much better value of the scattering length. The new result is compared with other computed values, and when an approximate correction due to the van der Waals potential is included the total is consistent with an earlier conjecture.

DiRienzi, J.↗
DOE OSTI2021

Data-driven Distributed Learning of Multi-agent Systems: A Koopman Operator Approach

Koopman operator theory provides a model-free technique for studying nonlinear dynamical systems purely from data. Since the Koopman operator is infinite-dimensional, researchers have developed several methods that provide a finite-dimensional approximation of the Koopman operator so that it can be applied for practical use cases. One common thing with most of the methods is that their solutions are obtained by solving a centralized minimization problem. In this work, we treat the dynamical system to be a multi-agent system and propose an algorithm to compute the finite-dimensional approximation of the Koopman operator in a distributed manner using the knowledge of the topology of the underlying multi-agent system. The proposed distributed approach is shown to be equivalent to the centralized learning problem and results in a sparse Koopman whose block structure mimics the Laplacian of the multi-agent system. Extensive simulation studies illustrate the proposed framework on the network of oscillators and the IEEE 68 bus system.

Nandanoori, Sai Pushpak↗
NASA NTRS1991

Newton's method applied to finite-difference approximations for the steady-state compressible Navier-Stokes equations

Finite-difference approximations for steady-state compressible Navier-Stokes equations, whose two spatial dimensions are written in generalized curvilinear coordinates and strong conservation-law form, are presently solved by means of Newton's method in order to obtain a lifting-airfoil flow field under subsonic and transonnic conditions. In addition to ascertaining the computational requirements of an initial guess ensuring convergence and the degree of computational efficiency obtainable via the approximate Newton method's freezing of the Jacobian matrices, attention is given to the need for auxiliary methods assessing the temporal stability of steady-state solutions. It is demonstrated that nonunique solutions of the finite-difference equations are obtainable by Newton's method in conjunction with a continuation method.

Bailey, Harry E.↗
DOE OSTI2022

TTDFT: A GPU accelerated Tucker tensor DFT code for large-scale Kohn-Sham DFT calculations

We present the Tucker tensor DFT (TTDFT) code which uses a tensor-structured algorithm with graphic processing unit (GPU) acceleration for conducting ground-state DFT calculations on large-scale systems. The Tucker tensor DFT algorithm uses a localized Tucker tensor basis computed from an additive separable approximation to the Kohn-Sham Hamiltonian. The discrete Kohn-Sham problem is solved using Chebyshev filtered subspace iteration method that relies on matrix-matrix multiplications of a sparse symmetric Hamiltonian matrix and a dense wavefunction matrix, expressed in the localized Tucker tensor basis. These matrix-matrix multiplication operations, which constitute the most computationally intensive step of the solution procedure, are GPU accelerated providing ~8-fold GPU-CPU speedup for these operations on the largest systems studied. In conclusion, the computational performance of the TTDFT code is presented using benchmark studies on aluminum nano-particles and silicon quantum dots with system sizes ranging up to ~7,000 atoms.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1994

Modeling composite and fluffy grains: The effects of porosity

Recent studies of interplanetary and interstellar dust provide evidence that cosmic dust grains are fluffy, composite objects, highlighting the need for models of the electromagnetic scattering by these grains. Effective medium theory (EMT) with Mie-type series solutions has been used to explore the effects of porosity which would be important in composite dust particles. While this indirect approach is both flexible and computationally efficient, it is not necessarily a good approximation. The need for EMT and its rather restrictive assumptions may be circumvented through a direct computation of the scattering properties via finite element methods, such as the discrete dipole approximation (DDA). Recently, the utility of the DDA method has been advanced significantly through improvements in theory, in numerical algorithms, and in computer hardware. Extensive calculations with the DDA method are used here to examine more directly the effects of porosity. A particular emphasis is placed upon developing a valid methodology. For both solid and porous targets we establish both numerical and physical convergence properties over the range of size parameter that is required for our study. DDA cross sections for grains with a range of porosity are compared to those computed by the EMT/series expansion technique to examine the applicability of several mixing rules, including two extensions of the Bruggeman rule. We show that for particles with Rayleigh vacuum inclusions, the extension proposed by Rouleau & Martin is quite successful. We also investigate the effects of larger, non-Rayleigh vacuum inclusions for various levels of porosity and find that they can be significant.

Wolff, Michael J.↗
NASA NTRS1977

Comparison of results obtained by solving the radiative transfer equation with an iterative method and a spherical harmonics method

Fluxes and intensities of light scattered by a model atmosphere are computed by a spherical harmonics approximation and by an iterative method of solving the radiative transfer equation and are compared. The large differences in the net fluxes and intensities reported by Dave and Armstrong (1974) for the two methods are reduced here by making a few changes in the iterative routine. Decreasing the polar angle increment from 2 to 1 deg in the iterative method of computing the source function does not improve the results as suggested by Dave and Armstrong.

Bahethi, O. P.↗
NASA NTRS2001

Recent CFD Simulations of Shuttle Orbiter Contingency Abort Aerodynamics

Modern Computational Fluid Dynamics (CFD) techniques were used to compute aerodynamic forces and moments of the Space Shuttle Orbiter in specific portions of contingency abort trajectory space. The trajectory space covers a Mach number range of 3.5-15, an angle-of-attack range of 20-60 degrees, an altitude range of 100-190 kft, and several different settings of the control surfaces (elevons, body flap, and speed brake). While approximately 40 cases have been computed, only a sampling of the results is presented here. The computed results, in general, are in good agreement with the Orbiter Operational Aerodynamic Data Book (OADB) data (i.e., within the uncertainty bands) for almost all the cases. However, in a limited number of high angle-of-attack cases (at Mach 15), there are significant differences between the computed results, especially the vehicle pitching moment, and the OADB data. A preliminary analysis of the data from the CFD simulations at Mach 15 shows that these differences can be attributed to real-gas/Mach number effects.

Papadopoulos, Periklis↗
DOE OSTI2020

Band gap renormalization, carrier mobilities, and the electron-phonon self-energy in crystalline naphthalene

Organic molecular crystals are expected to feature appreciable electron-phonon interactions that influence their electronic properties at zero and finite temperature. Here, we report first-principles calculations and an analysis of the electron-phonon self-energy in naphthalene crystals. We compute the zero-point renormalization and temperature dependence of the fundamental band gap, and the resulting scattering lifetimes of electronic states near the valence- and conduction-band edges employing density functional theory. Further, our calculated phonon renormalization of the GW-corrected quasiparticle band structure predicts a fundamental band gap of 5 eV for naphthalene at room temperature, in good agreement with experiments. From our calculated phonon-induced electron lifetimes, we obtain the temperature-dependent mobilities of electrons and holes in good agreement with experimental measurements at room temperature. Finally, we show that an approximate energy self-consistent computational scheme for the electron-phonon self-energy leads to the prediction of strong satellite bands in the electronic band structure. We find that a single calculation of the self-energy can reproduce the self-consistent results of the band gap renormalization and electrical mobilities for naphthalene, provided that the on-the-mass-shell approximation is used, i.e., if the self-energy is evaluated at the bare eigenvalues.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

On the prediction of pressure effects for the combination kinetics of two alkyl radicals with the geometric mean rule

Here, alkyl combination reactions, along with their reverse alkane unimolecular decomposition reactions, are widely present in pyrolysis and combustion systems. These reactions occur mainly at temperatures at which their rate coefficients depend on pressure, and only a few studies have explored this dependence for large size alkyls. The accurate calculation of these kinetic data is limited by the size of the alkyl fragments involved, since the theoretical methods used are computationally expensive. Therefore, little reliable data is available for the modeling of real fuels alkane decomposition kinetics. In this paper, we propose an alternative approach that allows an accurate estimation of pressure-dependent kinetic rates for the combination of long-chain alkyl radicals, based on tabulated reaction models. The rates of combination of linear alkyls radicals forming ethane to pentane were calculated using the CASPT2-F12/cc-pVDZ-F12 level within VRC-TST theory combined with master-equation simulations. The computed high-pressure limit rate coefficients showed that n-propyl could be a minimum-size representative structure for larger n-alkyl chain, but this approach fails to capture the pressure dependence of the reaction that remains size-dependent for larger alkyls. The Geometric Mean Rule (GMR), a simple rule that links the self and cross-reactions of three alkyl radicals, is used to address this issue. Our theoretical calculations show for the first time that the GMR applies not only at the high-pressure limit, but also for every pressure explored. The GMR is shown to be accurate, with a maximum 22 % deviation in the falloff region for the estimation of rates for small alkyl combinations. Using this method, we propose a tabulated reaction rate rule for the combination of alkyl radicals up to C5+C5. The use of computed rate coefficients with the GMR approximation opens ways to develop pressure-dependent reaction rate rules for large n-alkyl combinations, based on accurate and computationally expensive theoretical calculations on smaller alkyl fragments.

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

Effect of Packing Nonuniformity at the Fiber Bundle–Case Interface on Performance of Hollow Fiber Membrane Gas Separation Modules

High-fidelity simulations of momentum and mass transfer within a hollow fiber gas separation membrane module are here reported. The simulations capture the potential detrimental effects of poor fiber packing at the bundle–case interface on fluid distribution and performance. Results are presented for both circular and planar fiber bundles. The length over which bundle–case gaps affects flow is determined. The length increases dramatically with increasing fiber packing fraction. As the packing fraction approaches 0.6, the impact extends over the entire bundle diameter for small modules (<1000 fibers). The results clearly demonstrate the detrimental effect of poor packing along the case and can be used to develop module manufacturing guidelines. To reduce computational costs, an equivalent planar bundle module approximation is developed. The approximate simulations agree well with results from full 3-D simulations and can reduce computational costs without sacrificing fidelity.

42 ENGINEERING↗
NASA NTRS1991

Eigenvalue and eigenvector sensitivity and approximate analysis for repeated eigenvalue problems

A set of computationally efficient equations for eigenvalue and eigenvector sensitivity analysis are derived, and a method for eigenvalue and eigenvector approximate analysis in the presence of repeated eigenvalues is presented. The method developed for approximate analysis involves a reparamaterization of the multivariable structural eigenvalue problem in terms of a single positive-valued parameter. The resulting equations yield first-order approximations of changes in both the eigenvalues and eigenvectors associated with the repeated eigenvalue problem. Examples are given to demonstrate the application of such equations for sensitivity and approximate analysis.

Hou, Gene J. W.↗
DOE OSTI2024

Efficient sensitivity analysis of the thermal profile in powder bed fusion of metals using hypercomplex automatic differentiation finite element method

Rapid cyclic temperature fluctuation occurring in powder bed fusion of metals using a laser beam (PBF-LB/M) influences the formation of flaws in printed parts. Consequently, there is a pressing need to enhance the quality of printed parts by developing innovative methodologies that can predict thermal histories and help uncover the intricate relationships between process parameters and thermal profiles. Sensitivity Analysis (SA) emerges as an essential tool for this, offering the potential for process optimization and enhanced quality control. Nonetheless, conventional SA methodologies often incur in excessive computational costs and potential numerical approximation errors. Here, to address this technical challenge, we present a novel method for SA that integrates the HYPercomplex-based Automatic Differentiation (HYPAD) technique with transient thermal simulations conducted via the finite element method (FEM). Leveraging this methodology, we efficiently and accurately perform SA for PBF-LB/M processes in a post-processing step. Compared to traditional methods like Finite Differences (FD), HYPAD-FEM required 96 % less computational time for obtaining sensitivities for 22 process parameters, under a comparative study conducted within the context of the 2018–02 AM benchmark of the National Institute of Standards and Technology. In summary, HYPAD-FEM offers superior efficiency and accuracy in SA over conventional methods, delivering the best sensitivity of a model without the need for step-size selection and problem or parameter-based implementations.

36 MATERIALS SCIENCE↗
NASA NTRS1989

Simultaneous quaternion estimation (QUEST) and bias determination

Tests of a new method for the simultaneous estimation of spacecraft attitude and sensor biases, based on a quaternion estimation algorithm minimizing Wahba's loss function are presented. The new method is compared with a conventional batch least-squares differential correction algorithm. The estimates are based on data from strapdown gyros and star trackers, simulated with varying levels of Gaussian noise for both inertially-fixed and Earth-pointing reference attitudes. Both algorithms solve for the spacecraft attitude and the gyro drift rate biases. They converge to the same estimates at the same rate for inertially-fixed attitude, but the new algorithm converges more slowly than the differential correction for Earth-pointing attitude. The slower convergence of the new method for non-zero attitude rates is believed to be due to the use of an inadequate approximation for a partial derivative matrix. The new method requires about twice the computational effort of the differential correction. Improving the approximation for the partial derivative matrix in the new method is expected to improve its convergence at the cost of increased computational effort.

Markley, F. Landis↗
NASA NTRS1992

Computational structures technology and UVA Center for CST

Rapid advances in computer hardware have had a profound effect on various engineering and mechanics disciplines, including the materials, structures, and dynamics disciplines. A new technology, computational structures technology (CST), has recently emerged as an insightful blend between material modeling, structural and dynamic analysis and synthesis on the one hand, and other disciplines such as computer science, numerical analysis, and approximation theory, on the other hand. CST is an outgrowth of finite element methods developed over the last three decades. The focus of this presentation is on some aspects of CST which can impact future airframes and propulsion systems, as well as on the newly established University of Virginia (UVA) Center for CST. The background and goals for CST are described along with the motivations for developing CST, and a brief discussion is made on computational material modeling. We look at the future in terms of technical needs, computing environment, and research directions. The newly established UVA Center for CST is described. One of the research projects of the Center is described, and a brief summary of the presentation is given.

Noor, Ahmed K.↗
NASA NTRS2001

Feasibility of Actively Cooled Silicon Nitride Airfoil for Turbine Applications Demonstrated

Nickel-base superalloys currently limit gas turbine engine performance. Active cooling has extended the temperature range of service of nickel-base superalloys in current gas turbine engines, but the margin for further improvement appears modest. Therefore, significant advancements in materials technology are needed to raise turbine inlet temperatures above 2400 F to increase engine specific thrust and operating efficiency. Because of their low density and high-temperature strength and thermal conductivity, in situ toughened silicon nitride ceramics have received a great deal of attention for cooled structures. However, the high processing costs and low impact resistance of silicon nitride ceramics have proven to be major obstacles for widespread applications. Advanced rapid prototyping technology in combination with conventional gel casting and sintering can reduce high processing costs and may offer an affordable manufacturing approach. Researchers at the NASA Glenn Research Center, in cooperation with a local university and an aerospace company, are developing actively cooled and functionally graded ceramic structures. The objective of this program is to develop cost-effective manufacturing technology and experimental and analytical capabilities for environmentally stable, aerodynamically efficient, foreign-object-damage-resistant, in situ toughened silicon nitride turbine nozzle vanes, and to test these vanes under simulated engine conditions. Starting with computer aided design (CAD) files of an airfoil and a flat plate with internal cooling passages, the permanent and removable mold components for gel casting ceramic slips were made by stereolithography and Sanders machines, respectively. The gel-cast part was dried and sintered to final shape. Several in situ toughened silicon nitride generic airfoils with internal cooling passages have been fabricated. The uncoated and thermal barrier coated airfoils and flat plates were burner rig tested for 30 min without and with air cooling. Without cooling, the surface temperature of the flat plate reached approximately 2350 F. Starting with computer aided design (CAD) files of an airfoil and a flat plate with internal cooling passages, the permanent and removable mold components for gel casting ceramic slips were made by stereolithography and Sanders machines, respectively. The gel-cast part was dried and sintered to final shape. Several in situ toughened silicon nitride generic airfoils with internal cooling passages have been fabricated. The uncoated and thermal barrier coated airfoils and flat plates were burner rig tested for 30 min without and with air cooling. Without cooling, the surface temperature of the flat plate reached approximately 2350 F. With cooling, the surface temperature decreased to approximately 1910 F--a drop of approximately 440 F. This preliminary study demonstrates that a near-net-shape silicon nitride airfoil can be fabricated and that silicon nitride can sustain severe thermal shock and the thermal gradients induced by cooling and, thus, is a viable candidate for cooled components.

Bhatt, Ramakrishna T.↗