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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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
NASA NTRS1988

Computational technique for compressible vortex flows using the integral equation solution

The steady full-potential equation is written in the form of Poisson's equation, and the solution for the velocity field is expressed in terms of an integral equation. The integral solution consists of two surface integrals and one volume integral. The solution is obtained through successive iteration cycles. Each cycle of iteration consists of two sub-cycles, an inner cycle for wake relaxation and an out cycle for the strength of the source distribution integrals representing the flow compressibility. The density gradients in the source distribution is computed by using a type-differencing scheme of the Murman-Cole type. The method is applied to delta wings and the numerical examples show that a curved shock is captured on the wing suction side beneath the leading edge vortex sheet. Recently, a modified version of the scheme was applied to rectangular wings. In this modified scheme, the surface integral terms were computed by using a bilinear distribution of vorticity on triangular vortex panels which represent the wing and its wake. The results were compared with the available experimental data and they are in good agreement.

Kandil, Osama A.↗
DOE OSTI2026

ZEUS: An Efficient GPU Optimization Method Integrating PSO, BFGS, and Automatic Differentiation

We introduce a novel, efficient computational method, ZEUS, for numerical optimization, and provide an open-source implementation. It has four key ingredients: (1) particle swarm optimization (PSO), (2) the use of the Broyden-Fletcher-Goldfarb-Shanno (BFGS) method, (3) automatic differentiation (AD), and (4) GPUs. Our approach addresses the computational challenges inherent in high-dimensional, non-convex optimization problems. In the first phase of the algorithm, we get a potentially good set of starting points using PSO. Thereafter, we run BFGS independently in parallel from these starting points. BFGS is one of the best-performing algorithms for numerical optimization. However, it requires the gradient of the function being optimized. ZEUS integrates automatic differentiation into BFGS thus avoiding the need for the user to calculate derivatives explicitly. The use of GPUs allows ZEUS to speed up the calculations substantially. We carry out systematic studies to explore the trade-offs between the number of PSO iterations taken, starting points, and BFGS iteration depth. We show that a handful of iterations of PSO can improve global convergence when combined with BFGS. We also present performance studies using common test functions. The source code can be found at https://github.com/fnal-numerics/global-optimizer-gpu.

Soos, Dominik [Old Dominion U.]↗
NASA NTRS1991

Materials and light thermal structures research for advanced space exploration

The Light Thermal Structures Center at the University of Virginia sponsors educational and research programs focused on the development of reliable, lightweight structures to function in hostile thermal environments. Technology advances in materials and design methodology for light thermal structures will contribute to improved space vehicle design concepts with attendant weight savings. This paper highlights current research activities in three areas relevant to space exploration: low density, high temperature aluminum alloys, composite materials, and structures with thermal gradients. Advances in the development of new aluminum-lithium alloys and mechanically alloyed aluminum alloys are described. Material properties and design features of advanced composites are highlighted. Research studies in thermal structures with temperature gradients include inelastic panel buckling and thermally induced unstable oscillations. Current and future research is focused on the integration of new materials with applications to structural components with thermal gradients.

Thornton, Earl A.↗
NASA NTRS2000

Noninvasive estimation of transmitral pressure drop across the normal mitral valve in humans: importance of convective and inertial forces during left ventricular filling

OBJECTIVES: We hypothesized that color M-mode (CMM) images could be used to solve the Euler equation, yielding regional pressure gradients along the scanline, which could then be integrated to yield the unsteady Bernoulli equation and estimate noninvasively both the convective and inertial components of the transmitral pressure difference. BACKGROUND: Pulsed and continuous wave Doppler velocity measurements are routinely used clinically to assess severity of stenotic and regurgitant valves. However, only the convective component of the pressure gradient is measured, thereby neglecting the contribution of inertial forces, which may be significant, particularly for nonstenotic valves. Color M-mode provides a spatiotemporal representation of flow across the mitral valve. METHODS: In eight patients undergoing coronary artery bypass grafting, high-fidelity left atrial and ventricular pressure measurements were obtained synchronously with transmitral CMM digital recordings. The instantaneous diastolic transmitral pressure difference was computed from the M-mode spatiotemporal velocity distribution using the unsteady flow form of the Bernoulli equation and was compared to the catheter measurements. RESULTS: From 56 beats in 16 hemodynamic stages, inclusion of the inertial term ([deltapI]max = 1.78+/-1.30 mm Hg) in the noninvasive pressure difference calculation significantly increased the temporal correlation with catheter-based measurement (r = 0.35+/-0.24 vs. 0.81+/-0.15, p< 0.0001). It also allowed an accurate approximation of the peak pressure difference ([deltapc+I]max = 0.95 [delta(p)cathh]max + 0.24, r = 0.96, p<0.001, error = 0.08+/-0.54 mm Hg). CONCLUSIONS: Inertial forces are significant components of the maximal pressure drop across the normal mitral valve. These can be accurately estimated noninvasively using CMM recordings of transmitral flow, which should improve the understanding of diastolic filling and function of the heart.

Non-NASA Center↗
DOE OSTI2025

Introducing GPU Acceleration into the Python-Based Simulations of Chemistry Framework

We introduce the first version of GPU4P Y SCF, a module that provides GPU acceleration of methods in P Y SCF. As a core functionality, this provides a GPU implementation of two-electron repulsion integrals (ERIs) for contracted basis sets comprising up to g functions using the Rys quadrature. As an illustration of how this can accelerate a quantum chemistry workflow, we describe how to use the ERIs efficiently in the integral-direct Hartree–Fock build and nuclear gradient construction. Benchmark calculations show a significant speedup of 2 orders of magnitude with respect to the multithreaded CPU Hartree–Fock code of P Y SCF and the performance comparable to other open-source GPU-accelerated quantum chemical packages, including GAMESS and QUICK, on a single NVIDIA A100 GPU.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

New millimeter-wave diagnostics to locally probe internal density and magnetic field fluctuations in National Spherical Torus Experiment-Upgrade (invited)

A set of new millimeter-wave diagnostics will deliver unique measurement capabilities for National Spherical Torus Experiment-Upgrade to address a variety of plasma instabilities believed to be important in determining thermal and particle transport, such as micro-tearing, global Alfvén eigenmodes, kinetic ballooning, trapped electron, and electron temperature gradient modes. These diagnostics include a new integrated intermediate-k Doppler backscattering (DBS) and cross-polarization scattering (CPS) system (four channels, 82.5–87 GHz) to measure density and magnetic fluctuations, respectively. The system can access reasonably large normalized wavenumbers k θ ρ s ranging from ≤0.5 to 15 (where ion sound gyroradius ρ s = 1 cm and k θ is the binormal density turbulence wavenumber). The system addresses the challenges for making useful DBS/CPS measurements with a remote control of launch polarization (X- or O-mode), probed wavenumber, polarization match of the launch beam with the edge magnetic field pitch angle, and beam steering of the launched beam for wave-vector alignment. In addition, a low-k DBS system consisting of eight fixed frequencies (34–52 GHz) and four tunable frequencies (55–75 GHz) for low-k density turbulence and fast ion physics will be located at a nearby port location. Finally, the combined systems cover the near LCFS and pedestal regions (34–52 GHz), the pedestal or mid-radius (50–75 GHz), and core plasmas (82.5–87 GHz).

47 OTHER INSTRUMENTATION↗
DOE OSTI2026

Strain mapping of three-dimensionally structured two-dimensional materials

Strain plays a crucial role in tuning materials’ properties, influencing their optical, electrical, and chemical performances. In two-dimensional (2D) materials, applied stress often induces out-of-plane deformation, resulting in a more intricate three-dimensional (3D) topography, where mapping the strain remains a challenge due to the limitations of conventional characterization techniques. In this work, we introduce BRIGHT (Bragg-Rod Informed, Gradient-based Height-mapping Technique), an integrated method for reconstructing both the topography and planar strain profile of 3D-structured 2D materials using nanobeam four-dimensional scanning transmission electron microscopy (4D-STEM). We apply BRIGHT to a MoS2-MoSe2 transition metal dichalcogenide (TMD) lateral heterojunctions exhibiting built-in strain and out-of-plane ripples and show that varying heterojunction widths lead to distinct surface morphologies and corresponding changes in the planar strain distribution. These results establish a foundation for more effective strain engineering in 2D materials by accounting for out-of-plane structural features, thereby enabling more precise control of strain-dependent properties.

Mireles, Adan [Rice Univ., Houston, TX (United Sta↗
NASA NTRS1972

Three dimensional turbulent boundary layers: Data sets for two-space coordinate flows

Sets of data (flows) from eight original sources on three-dimensional turbulent boundary layers were reevaluated and tabulated in a common format. The flows studied were all of the type describable in only two space coordinates, e.g., flow over a swept wing of infinite span. The principal data in each set are profiles of the main and crossflow components of mean velocity. Turbulent shear stress vector profiles were available for two flows, Bradshaw and Terrell (1969) and Johnson (1970). Free stream pressure gradient, wall shear stress coefficient and angle, integral thickness and left and right hand sides of the momentum integral equations were evaluated in a consistent manner for each flow.

Wheeler, A. J.↗
NASA NTRS1975

Transfer-function-parameter estimation from frequency response data: A FORTRAN program

A FORTRAN computer program designed to fit a linear transfer function model to given frequency response magnitude and phase data is presented. A conjugate gradient search is used that minimizes the integral of the absolute value of the error squared between the model and the data. The search is constrained to insure model stability. A scaling of the model parameters by their own magnitude aids search convergence. Efficient computer algorithms result in a small and fast program suitable for a minicomputer. A sample problem with different model structures and parameter estimates is reported.

Seidel, R. C.↗
NASA NTRS1977

Unsteady supersonic aerodynamic theory for interfering surfaces by the method of potential gradient

A generalized solution of the hyperbolic wave equation was further developed to relate the velocity components at a field point to the potential gradient distribution in the dependence domain. Singular integrals were evaluated in closed form, with numerical integration methods for more complex but analytic functions. Idealization of the lifting surfaces by trapezoidal elements with two sides parallel to the streamlines is computationally efficient. Streamwise integrals were performed analytically, and spanwise integrals were neccessary only on element leading and trailing sides. All integrands vanish on the Mach cone. Pressure distribution on a double delta wing and generalized aerodynamic coefficients for three AGARD planforms were calculated and compared with available results.

Jones, W. P.↗
NASA NTRS1977

Unsteady supersonic aerodynamic theory by the method of potential gradient

A generalized solution of the hyperbolic wave equation has been derived. The method used has been further developed to relate the velocity components at a field point to the potential gradient distribution in the dependence domain. Singular integrals have been evaluated in closed form, while numerical integration methods are suggested for treating more complex but analytic functions. Idealization of the lifting surfaces by trapezoidal elements with two sides parallel to the streamlines is computationally efficient because line integrations along the other two sides need only be considered. Furthermore, all the integrands vanish on the Mach cone and the need for determining the hyperbolic curves of intersection of the cone with the lifting surface is avoided. Generalized aerodynamic coefficients for three AGARD planforms have been calculated and compared with the available results.

Jones, W. P.↗
NASA NTRS1989

A shallow water model of the winter stratosphere

The shallow water equations are used to investigate the interaction of planetary wave-breaking with a 'diabatic' forcing. The numerical integrations demonstrate the formation of a sharp gradient in potential vorticity at the edge of the polar vortex, despite 'diabatic relaxation' toward a smooth gradient. Successive cycles of Rossby wave-breaking accentuate the distinction between the vortex and the surf-zone. Persistent easterly acceleration in the tropics eventually produces a flow regime of little relevance to the atmosphere. For the period when the flow has some qualitative resemblance to the middle stratosphere diffusion coefficients are calculated from the meridional fluxes of potential vorticity and of passive tracers. It is found that the unique dynamical nature of potential vorticity among tracers is not reflected in its diffusion coefficient.

Juckes, Martin↗
NASA NTRS1992

The contribution of ion-cyclotron waves to electron heating and SAR-arc excitation near the storm-time plasmapause

The potential role of ion-cyclotron waves in the electron heating process has been studied, using the HOTRAY code. It is demonstrated that ion-cyclotron waves can play an important role in both the energy transfer to plasmaspheric electrons and the subsequent downward heat conduction to SAR arc altitudes. In particular, such waves can experience enhanced path integrated amplification along the steep plasmapause density gradient. The latter tends to keep the wave normal angle small on several successive bounces across the equator, thus allowing cyclotron-resonant amplification leading to a total gain of up to 20 e-foldings. When the wave propagation vector becomes highly oblique, absorption occurs during Landau resonance with thermal plasmaspheric electrons, increasing the electron temperature in the direction parallel to the ambient field and leading directly to heat conduction into ionosphere.

Thorne, Richard M.↗
NASA NTRS1975

Cosmic ray radial intensity gradients measured by Pioneer 10 and Pioneer 11

The paper reports revised and updated measurements of the cosmic ray radial intensity gradient made with Pioneer 10 and 11 over the radial range 1-5 AU in differential energy windows from 10-70 MeV/nucleon, and for the integral intensity exceeding 70 MeV/nucleon. In most cases small positive gradients are found of the order of a few percent per AU, with evidence for significant temporal variations. Spectral studies show the presence of the 'anomalous' helium component below 50 MeV at all radial distances from 1-5 AU.

Mckibben, R. B.↗
DOE OSTI2026

Ground and excited state gradients with end-to-end differentiable semiempirical quantum chemistry

Accurate and efficient gradients of molecular energy with respect to nuclear degrees of freedom are essential for geometry optimization and molecular dynamics, including simulations that go beyond the Born–Oppenheimer regime. A common approach involves deriving analytical formulas for new electronic structure methods, which is often conceptually difficult and requires tedious coding. Here, we implement analytical, semi-numerical, and automatic differentiation (AD)-based gradient pathways for semiempirical Hamiltonian models in the PYSEQM software package, leveraging both graphics processing unit (GPU) and central processing unit (CPU) architectures. We further extend these capabilities to excited states calculated using the configuration interaction singles and time-dependent Hartree–Fock ansätze. We benchmark wall time, peak memory usage, and accuracy across three molecular families of varying chemical complexity, including systems of up to a thousand atoms. For ground-state simulations, analytical and AD gradients achieve near-identical GPU runtimes, while semi-numerical gradients are slower on GPU but remain competitive on CPU. For excited states, both analytical and custom AD approaches using implicit differentiation show similar performance and low memory requirements, whereas gradients with full AD are memory-limited. AD gradients match analytical ones in accuracy across all tested systems, aided by a quaternion-based diatomic frame rotation for two-center quantities that ensures smooth energy surfaces. Overall, automatic differentiation emerges as a practical alternative to analytical gradients in semiempirical quantum chemistry, offering high accuracy while allowing seamless integration in AI-driven workflows and popular packages, such as PyTorch and JAX. Our results provide actionable guidance for selecting optimal gradient strategies in large-scale ground- and excited-state molecular dynamics simulations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1994

Elevated Temperature Crack Propagation

This paper is a summary of two NASA contracts on high temperature fatigue crack propagation in metals. The first evaluated the ability of fairly simple nonlinear fracture parameters to correlate crack propagation. Hastelloy-X specimens were tested under isothermal and thermomechanical cycling at temperatures up to 980 degrees C (1800 degrees F). The most successful correlating parameter was the crack tip opening displacement derived from the J-integral. The second evaluated the ability of several path-independent integrals to correlate crack propagation behavior. Inconel 718 specimens were tested under isothermal, thermomechanical, temperature gradient, and creep conditions at temperatures up to 650 degrees C (1200 degrees F). The integrals formulated by Blackburn and by Kishimoto correlated the data reasonably well under all test conditions.

Orange, Thomas W.↗
NASA NTRS2020

Characterization of SiC/SiC Composites Subjected to Sequential Tensile Creep and Dwell Fatigue in Air under Thermal Gradient Conditions

Uncoated SiC/SiC composites, with 2D and 3D fiber architectures, were investigated under steady state thermal gradient conditions with sequential tensile creep and dwell fatigue. Melt infiltration (MI), chemical vapor infiltration (CVI), polymer impregnation and pyrolysis (PIP), and hybrid (CVI and PIP) techniques were used to fabricate ceramic matrix composites (CMCs) with a 2D balanced fiber architecture. CMCs with 3D fiber weaves were also fabricated using MI and hybrid methods. Steady state through the thickness thermal gradients were generated for the tensile specimens using laser heating on the front (hot side) and forced air cooling on the back (cold side). Hot side and cold side temperatures of 2400 and 2200 °F, respectively, were used for testing CMCs fabricated with the MI process, whereas hot side and cold side temperatures of 2700 and 2400 °F, respectively, were used for CMCs fabricated with CVI, PIP, and hybrid processes. Each CMC specimen was initially tested under tensile creep at 69 MPa (10 ksi) for 80 hours, which was then followed by tensile dwell fatigue testing at a maximum stress of 69 MPa (10 ksi) for another 80 hours for a total of 160 hours. This type of sequential tensile creep followed by tensile dwell fatigue testing was performed to ascertain the integrity of uncoated CMCs under steady state thermal gradient conditions. Tensile creep and dwell fatigue test results, generated under steady state thermal gradient conditions on different types of SiC/SiC composites, are compared with corresponding creep behaviors observed under isothermal conditions to determine the influence of both monotonic creep (static fatigue) and dwell fatigue on accumulated strains and deformation behaviors of the CMCs.

Kalluri, Sreeramesh↗