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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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All sourcesNASA NTRSDOE OSTI
NASA NTRS1990

Polyatomic molecular Dirac-Hartree-Fock calculations with Gaussian basis sets

Numerical methods have been used successfully in atomic Dirac-Hartree-Fock (DHF) calculations for many years. Some DHF calculations using numerical methods have been done on diatomic molecules, but while these serve a useful purpose for calibration, the computational effort in extending this approach to polyatomic molecules is prohibitive. An alternative more in line with traditional quantum chemistry is to use an analytical basis set expansion of the wave function. This approach fell into disrepute in the early 1980's due to problems with variational collapse and intruder states, but has recently been put on firm theoretical foundations. In particular, the problems of variational collapse are well understood, and prescriptions for avoiding the most serious failures have been developed. Consequently, it is now possible to develop reliable molecular programs using basis set methods. This paper describes such a program and reports results of test calculations to demonstrate the convergence and stability of the method.

Dyall, Kenneth G.↗
NASA NTRS1973

Application of finite difference techniques to noise propagation in jet engine ducts

A finite difference formulation is presented for wave propagation in a rectangular two-dimensional duct without steady flow. The difference technique, which should be used in the study of acoustically treated inlet and exhausts ducts used in turbofan engines, can readily handle acoustical flow field complications such as axial variations in wall impedance and cross-section area. In the numerical analysis, the continuous acoustic field is lumped into a series of grid points in which the pressure and velocity at each grid point are separated into real and imaginary terms. An example calculation is also presented for the sound attenuation in a two-dimensional straight soft-walled suppressor.

Baumeister, K. J.↗
NASA NTRS1974

On the passage of radiation through inhomogeneous, moving media. XI - Nonlinear effects on ray paths in the geometrical optics approximation

Study illustrating how the presence of a high-intensity pulse of radiation can distort its own passage through a plane differentially shearing medium. It is demonstrated that the distortion is a sensitive function of the precise, and detailed, variation of the medium's refractive index by considering a couple of simple examples which are worked out numerically. In view of the high-intensity pulses observed from pulsars (approximately 10 to the 30th ergs per pulse), it is believed that the present calculations are of more than academic interest in helping unravel the fundamental properties of pulse production in, and propagating through, differentially sheared media - such as pulsars' magnetospheres within the so-called speed-of-light circle.

Lee, M. A.↗
NASA NTRS2014

Some Interesting Applications of Probabilistic Techiques in Structural Dynamic Analysis of Rocket Engines

Numerical and Analytical methods developed to determine damage accumulation in specific engine components when speed variation included. Dither Life Ratio shown to be well over factor of 2 for specific example. Steady‐State assumption shown to be accurate for most turbopump cases, allowing rapid calculation of DLR. If hot‐fire speed data unknown, Monte Carlo method developed that uses speed statistics for similar engines. Application of techniques allow analyst to reduce both uncertainty and excess conservatism. High values of DLR could allow previously unacceptable part to pass HCF criteria without redesign. Given benefit and ease of implementation, recommend that any finite life turbomachine component analysis adopt these techniques. Probability Values calculated, compared, and evaluated for several industry‐proposed methods for combining random and harmonic loads. Two new excel macros written to calculate combined load for any specific probability level. Closed form Curve fits generated for widely used 3(sigma) and 2(sigma) probability levels. For design of lightweight aerospace components, obtaining accurate, reproducible, statistically meaningful answer critical.

Brown, Andrew M.↗
NASA NTRS2015

Design of an Object-Oriented Turbomachinery Analysis Code: Initial Results

Performance prediction of turbomachines is a significant part of aircraft propulsion design. In the conceptual design stage, there is an important need to quantify compressor and turbine aerodynamic performance and develop initial geometry parameters at the 2-D level prior to more extensive Computational Fluid Dynamics (CFD) analyses. The Object-oriented Turbomachinery Analysis Code (OTAC) is being developed to perform 2-D meridional flowthrough analysis of turbomachines using an implicit formulation of the governing equations to solve for the conditions at the exit of each blade row. OTAC is designed to perform meanline or streamline calculations; for streamline analyses simple radial equilibrium is used as a governing equation to solve for spanwise property variations. While the goal for OTAC is to allow simulation of physical effects and architectural features unavailable in other existing codes, it must first prove capable of performing calculations for conventional turbomachines. OTAC is being developed using the interpreted language features available in the Numerical Propulsion System Simulation (NPSS) code described by Claus et al (1991). Using the NPSS framework came with several distinct advantages, including access to the pre-existing NPSS thermodynamic property packages and the NPSS Newton-Raphson solver. The remaining objects necessary for OTAC were written in the NPSS framework interpreted language. These new objects form the core of OTAC and are the BladeRow, BladeSegment, TransitionSection, Expander, Reducer, and OTACstart Elements. The BladeRow and BladeSegment consumed the initial bulk of the development effort and required determining the equations applicable to flow through turbomachinery blade rows given specific assumptions about the nature of that flow. Once these objects were completed, OTAC was tested and found to agree with existing solutions from other codes; these tests included various meanline and streamline comparisons of axial compressors and turbines at design and off-design conditions.

object-oriented programming↗
NASA NTRS1974

A theory of wave scatter from an inhomogeneous medium with a slightly rough boundary and its application to sea ice

An analytical theory of electromagnetic wave scattering from an inhomogeneous medium with a slightly rough boundary surface is formulated. The inhomogeneity in the medium is assumed to vary continuously in the vertical direction and to have a small random variation in the horizontal direction. The medium is assumed to consist of two layers. Maxwell's equations are solved by using the small perturbation method together with Fourier transform technique. The resulting differential equations are solved by using WKB and variation of parameter methods. Field amplitudes in each medium are determined by taking boundary conditions into account. The expressions for first order polarized radar backscatter cross-section are obtained. An attempt is made to apply the developed theory to compute sea ice scatter. Numerical calculations are performed for polarized radar backscatter cross-section at two frequencies, 13.3 GHz and 400 MHz. It is shown that WKB method is applicable at both of these frequencies. Theoretical results are compared with the experimental results obtained from NASA Earth Resources Program mission 126. Theoretical results and experimental results are in good agreement.

Parashar, S. K.↗
NASA NTRS1989

The evolution of energetic particles and the emitted radiation in solar flares

The evolution of accelerated particle distributions in a magnetized plasma and the resulting radiation are calculated, and the results are applied to solar flares. To study the radiation on timescales of order the particle lifetimes, the evolution of the particle distribution is determined by the use of the Fokker-Planck equation including Coulomb collisions and magnetic mirroring. Analytic solution to the equations are obtained for limiting cases such as homogeneous injection in a homogeneous plasma, and for small pitch angle. These analytic solutions are then used to place constraints on flare parameters such as density, loop length, and the injection timescale for very short implusive solar flares. For general particle distributions in arbitrary magnetic field and background density, the equation is solved numerically. The relative timing of microwaves and X-rays during individual flares is investigated. A number of possible sources for excessive microwave flux are discussed including a flattening in the electron spectrum above hard X-ray energies, thermal synchrotron emission, and trapping of electron by converging magnetic fields. Over shorter timescales, the Fokker-Planck equation is solved numerically to calculate the temporal evolution of microwaves and X-rays from nonthermal thick target models. It is shown that magnetic trapping will not account for the observed correlation of microwaves of approximately 0.15 seconds behind X-rays in flares with rapid time variation, and thus higher energy electrons must be accelerated later than lower energy electrons.

Lu, Edward Tsang↗
NASA NTRS1991

Predictor-corrector procedures for thermal buckling analysis of multilayered composite plates

A study is made of two predictor-corrector procedures for the accurate determination of global, as well as detailed, thermal buckling response characteristics of composite plates. Both procedures use first-order shear deformation theory in the predictor phase, but differ in the elements of the computational model being adjusted in the corrector phase. The first procedure calculates a posteriori estimates of the composite correction factors and uses them to adjust the transverse shear stiffnesses of the plate. The second procedure calculates a posteriori the functional dependence of the displacement components on the thickness coordinate. The corrected quantities are then used in conjunction with three-dimensional equations to obtain better estimates for the different response quantities. Extensive numerical results are presented, showing the effects of variation in the geometric and lamination parameters for antisymmetrically laminated composite plates subjected to uniform temperature rise, on the accuracy of the thermal buckling response obtained by predictor-corrector procedures.

Noor, A. K.↗
NASA NTRS1992

Variation of seismic slip in the Gulf of California and the possible effect on geodetic measurements of Pacific-North American plate motion

A simple dislocation model is used to evaluate the variation of seismic slip in the Gulf of California and the possible effect on geodetic measurements of Pacific-North American plate motion by means of an estimation of the surface displacements due to typical transform events in the gulf. The results of this numerical calculation suggest that if a large transform event (about 1.5 x 10 exp 26 dyne cm) were to occur within 100 to 200 km of a geodetic baseline, the relative distance measurements could be affected by up to 15 mm. This is marginally at the error level of a few millimeters plus 2 parts in 10 exp 8 of baseline length for GOMEX measurements, which thus are sensitive only to the far-field displacement along the plate boundary.

Tajima, Fumiko↗
NASA NTRS1995

Global aspects of the motion of the heliospheric termination shock: A gasdynamic model

The heliospheric termination shock is expected to move in response to variation in upstream solar wind conditions. Using numerical techniques, we extend an earlier strictly one-dimensional analytic gas dynamic model of shock motion to two dimensions, to investigate the qualitative features of global behavior of shock motion, and the consequences of latitudinal variation in dynamic pressure. The boundary conditions of the calculation are given by the solar wind parameters as a function of latitude and time on an inner spherical boundary, and a constant pressure (roughly simulating the effect of the local interstellar medium) on an outer boundary. Density variations, specified at the inner boundary as a function of time, are convected into the termination shock. Immediately after the interaction, the shock moves with speeds given by the earlier analytic model. However, as the termination shock propagates outward (or inward), it begins to slow down. After about 2 to 10 years, depending on details of boundary conditions, the signal from the shock interaction has reached the outer boundary and propagates inward to the position of the termination shock, strongly affecting the behavior of the shock. Assuming no further disturbances in the solar wind, the termination shock will reach its new equilibrium after some tens of years. In reality, large-scale variations in solar wind dynamic pressure occur on time scales short in comparison with the eleven year solar cycle, so that one expects that the termination shock is never in an equilibrium position, but rather oscillates inward and outward; this oscillation will vary with heliographic latitude. The effects of a variety of types of solar wind disturbances are investigated and summarized.

Ratkiewicz, R.↗
DOE OSTI2023

Spectral-partitioned Kohn-Sham density functional theory

Here we introduce a general, variational scheme for systematic approximation of a given Kohn-Sham free-energy functional by partitioning the density matrix into distinct spectral domains, each of which may be spanned by an independent diagonal representation without requirement of mutual orthogonality. It is shown that by generalizing the entropic contribution to the free energy to allow for independent representations in each spectral domain, the free energy becomes an upper bound to the exact (unpartitioned) Kohn-Sham free energy, attaining this limit as the representations approach Kohn-Sham eigenfunctions. A numerical procedure is devised for calculation of the generalized entropy associated with spectral partitioning of the density matrix. The result is a powerful framework for Kohn-Sham calculations of systems whose occupied subspaces span multiple energy regimes. As a case in point, we apply the proposed framework to warm- and hot-dense matter described by finite-temperature density functional theory, where at high energies the density matrix is represented by that of the free-electron gas, while at low energies it is variationally optimized. We derive expressions for the spectral-partitioned Kohn-Sham Hamiltonian, atomic forces, and macroscopic stresses within the projector-augmented wave (PAW) and the norm-conserving pseudopotential methods. It is demonstrated that at high temperatures, spectral partitioning facilitates accurate calculations at dramatically reduced computational cost. Moreover, as temperature is increased, fewer exact Kohn-Sham states are required for a given accuracy, leading to further reductions in computational cost. Finally, it is shown that standard multiprojector expansions of electronic orbitals within atomic spheres in the PAW method lack sufficient completeness at high temperatures. Spectral partitioning provides a systematic solution for this fundamental problem.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS1974

Calculation of precision satellite orbits with nonsingular elements /VOP formulation/

Review of some results obtained in an effort to develop efficient, high-precision trajectory computation processes for artificial satellites by optimum selection of the form of the equations of motion of the satellite and the numerical integration method. In particular, the matching of a Gaussian variation-of-parameter (VOP) formulation is considered which is expressed in terms of equinoctial orbital elements and partially decouples the motion of the orbital frame from motion within the orbital frame. The performance of the resulting orbit generators is then compared with the popular classical Cowell/Gauss-Jackson formulation/integrator pair for two distinctly different orbit types - namely, the orbit of the ATS satellite at near-geosynchronous conditions and the near-circular orbit of the GEOS-C satellite at 1000 km.

Velez, C. E.↗
DOE OSTI2025

Probing Plasmonic Near-Fields in Oxide-Modified Aluminum Nanocubes Using Photon-Induced Near-Field Electron Microscopy

Plasmonic nanoparticles generate strong electric fields near their surface upon photoexcitation, enabling applications in sensing, spectroscopy, and photocatalysis. Electron microscopy techniques – such as cathodoluminescence and electron energy loss spectroscopy – have been leveraged to produce nanoscale maps of localized surface plasmon (LSP) modes. More recently, photon-induced near-field electron microscopy (PINEM) has emerged as a powerful technique for imaging evanescent near-fields generated by ultrafast laser excitation. In this work, we employ PINEM within an ultrafast electron microscope, complemented by numerical calculations to investigate how optical polarization, surface modification, and light intensity affect the evanescent fields associated with LSPs on oxide-modified aluminum nanocubes. Polarization control of the incident light field enables spatial mapping of the nanocube’s LSPs at the single particle level. Systematic variation of the oxide layer thickness reveals that increased coating thickness correlates with a stronger PINEM signal and a greater energy gain of probing electrons. Additionally, higher light intensities at fixed polarization and oxide coating further amplify the PINEM signal. These findings demonstrate the utility of PINEM as a high-resolution technique for optical near-field imaging and spectroscopy of single plasmonic nanoparticles. The ability to probe single particle behavior offers new opportunities for advancing the design and characterization of nanophotonic and plasmonic materials.

PINEM↗
NASA NTRS1983

A method for modifying two-dimensional adaptive wind-tunnel walls including analytical and experimental verification

The theoretical development of a simple and consistent method for removing the interference in adaptive-wall wind tunnels is reported. A Cauchy integral formulation of the velocities in an imaginary infinite extension of the real wind-tunnel flow is obtained and evaluated on a closed contour dividing the real and imaginary flow. The contour consists of the upper and lower effective wind-tunnel walls (wall plus boundary-layer displacement thickness) and upstream and downstream boundaries perpendicular to the axial tunnel flow. The resulting integral expressions for the streamwise and normal perturbation velocities on the contour are integrated by assuming a linear variation of the velocities between data-measurement stations along the contour. In an iterative process, the velocity components calculated on the upper and lower boundaries are then used to correct the shape of the wall to remove the interference. Convergence of the technique is shown numerically for the cases of a circular cylinder and a lifting and nonlifting NACA 0012 airfoil in incompressible flow. Experimental convergence at a transonic Mach number is demonstrated by using an NACA 0012 airfoil at zero lift.

Everhart, J. L.↗
NASA NTRSDate not supplied

Open-source Numerical Modeling of Solidification Cracking Susceptibility: Application to Refractory Alloy Systems

Introduction. Alloys such as aluminum, nickel-base, and austenitic stainless steels are susceptible to solidification cracking during welding and 3D printing. Compositional optimization is one method used to effectively mitigate solidification cracking of those alloy systems. With the surge in hypersonic and in-space propulsion activities, refractory metals (Nb, Mo, Ta, W, and Re) and their alloy derivatives are increasing in importance due to their extreme high melting point and retention of high-temperature strength; however, their chemistry was most typically optimized to promote ductility during mechanical operations such as drawing and forming. Welding of such alloys has been a challenge due to a number of issues including solidification cracking, atmospheric contamination (O, C, and N), as well as a shift in ductile-to-brittle transition to higher temperature following grain growth induced by welding. Compositional optimization of refractory alloys for solidification cracking resistance in particular is desirable as their usage increases with the advent of advanced manufacturing methods such as 3D printing. This work evaluates the effect of compositional variation in refractory metal systems on the solidification cracking susceptibility with the goals of optimizing existing alloys and joining process techniques, and formulating new alloys with increased solidification cracking resistance. Experimental Procedures. A python code was developed in a Jupyter notebook environment (Michael and Sowards, 2023) to facilitate the calculation of crack susceptibility index proposed by Kou (2015). Composition is entered as a single point, or as a 1-D or 2-D array. The notebook calls pycalphad (Otis and Liu, 2017 and Bocklund et al, 2020) to calculate the evolution of fraction solid as a function of temperature (under either Scheil or equilibrium assumptions) and then evaluates steepness of the fraction solid curve near the terminal stage of solidification to predict solidification cracking resistance. Open source thermodynamic databases available at online repositories are used (van de Walle). The process is setup in an automated fashion to generate plots that show variation in solidification cracking susceptibility according to composition on 1-D line plots or 2-D contour plots. The Jupyter notebook and crack susceptibility algorithm was also integrated with a widely used commercial CALPHAD code for validation and alloy exploration. Results and Discussion. The crack susceptibility model was first validated against a series of refractory alloy compositions evaluated in past work which utilized a specialized Varestraint test built inside a vacuum chamber environment (Lessman and Gold, 1971). The alloys tested in the Varestraint apparatus included T-111 (Ta-8W-2Hf), ASTAR-811C (Ta-8W-1Re-0.7Hf-0.025C), FS-85 (Nb-27Ta-10W-1Zr), T-222 (Ta-9.6W-2.4Hf-0.01C), Ta-10W, B-66 (Nb-5Mo-5V-1Zr), and SCb-291 (Nb-10W-10Ta). The initial test of the model showed a strong correlation with empirical Varestraint data, i.e., a Spearman rank correlation between model predictions and hot cracking measurements was observed to be greater than 0.8. Following the validation, a set of refractory metal binary mixtures was investigated to evaluate sensitivity of Nb, Mo, W, and Ta to C, N, and O content. A series of plots were produced that suggest ppmw ranges of C, N, and O where solidification cracking increases significantly and reaches a maximum. Also comparative ranking of each primary refractory metal to each interstitial was produced. For example C produces greater cracking response in Mo whereas O produces greater cracking response in Ta and Nb. Such compositional values have utility in setting limits on pickup of these interstitial elements during welding and printing rather than using a one-size-fits-all approach. Furthermore, the results have use in determining additive powder recycling requirements, which is especially pertinent for refractory metal powders due to their high cost compared to conventional alloys. Another application created thousands of hypothetical alloys within the nominal specified composition range of two widely used refractory alloys C103 (Nb-10Hf-1Ti) and TZM (Mo-0.5Ti-0.1Zr). The cracking index was calculated for the alloys and results were fed into machine learning regression techniques including Multiple Linear Regression, Ridge Regression, and Lasso Regression to determine relative potency each alloying element had on computed solidification cracking index. A series of linear equations were produced that relate composition of C103 and TZM to solidification cracking index. The crack susceptibility of C103 for example is described by an equation of the form: cracking index ~ O + 0.667*C + 0.635*N + 0.00037*Ta – 0.0008*Hf (in wt.%) From that equation, it is clear that O has strong propensity to induce solidification cracking. Interestingly, Hf is shown to reduce calculated cracking response. Finally, realizing the potential of this method to discover new refractory alloy formulations across the period table that have low solidification cracking sensitivity, the code was applied to new untested alloy systems including W-Zr-C, W-Ta-C, and others. Conclusions. In summary, an open source numerical method has been developed using Python code to calculate Kou’s crack susceptibility index. The method was applied to refractory metals which are inherently difficult to study from a weldability testing standpoint since inert shielding gas is not sufficient and welding is typically done in vacuum, especially in light of findings presented here where oxygen has profound influence on solidification cracking. This work revealed the effect of compositional variations on a series of refractory metals and showed the framework defined here will be useful in 1) the development of new alloys that have improved weldability and 3D printability, 2) placing compositional limits on existing alloys, and 3) ensuring adequate controls of manufacturing processes such as 3D printing where powder reuse is critical. Keywords. pycalphad; Python; refractory metals; solidification cracking. References. B. Bocklund et. al. (2020) http://doi.org/10.5281/zenodo.3630657. S. Kou. (2015) https://doi.org/10.1016/j.actamat.2015.01.034. G.G. Lessmann and R.E. Gold. Welding Journal, issue 1, pp. 1-s – 8-s (1971). F.N. Michael and J.W. Sowards. NASA/TM-20230002218 (2023). R. Otis and Z.-K. Liu. (2017) http://doi.org/10.5334/jors.140. A. Van de Wallle et. al. (2018) https://doi.org/10.1016/j.calphad.2018.04.003.

pycalphad↗
DOE OSTI2023

A parallel, distributed memory implementation of the adaptive sampling configuration interaction method

The many-body simulation of quantum systems is an active field of research that involves several different methods targeting various computing platforms. Many methods commonly employed, particularly coupled cluster methods, have been adapted to leverage the latest advances in modern high-performance computing. Selected configuration interaction (sCI) methods have seen extensive usage and development in recent years. However, the development of sCI methods targeting massively parallel resources has been explored only in a few research works. Here, we present a parallel, distributed memory implementation of the adaptive sampling configuration interaction approach (ASCI) for sCI. In particular, we will address the key concerns pertaining to the parallelization of the determinant search and selection, Hamiltonian formation, and the variational eigenvalue calculation for the ASCI method. Load balancing in the search step is achieved through the application of memory-efficient determinant constraints originally developed for the ASCI-PT2 method. The presented benchmarks demonstrate near optimal speedup for ASCI calculations of Cr 2 (24e, 30o) with 10 6 , 10 7 , and 3 × 10 8 variational determinants on up to 16 384 CPUs. Importantly, to the best of the authors’ knowledge, this is the largest variational ASCI calculation to date.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1999

Aerothermodynamic Calculations on X-34 at Mach 6 Wind Tunnel Conditions

The effects of Reynolds number and turbulence on surface heat-transfer rates are numerically investigated for a 0.015 scale X-34 vehicle at wind tunnel conditions. Laminar heating rates, non-dimensionalized by Fay-Riddell stagnation heating, do not change appreciably with an order of magnitude variation in Reynolds number. Modeling a turbulent versus laminar boundary layer at the same Reynolds number increases the windside heating by a factor of four, portions on the leeside by a factor of two, and causes a 30 percent increase in wing leading edge heating. A discrepancy between laminar and turbulent heating trends on the windside centerline is explained by the presence of attached windside vortices in the laminar solutions, structures that are inhibited by the turbulence modeling.

Wood, William A.↗
NASA NTRS1992

The steady part of the secular variation of the Earth's magnetic field

The secular variation of the Earth's magnetic field results from the effects of magnetic induction in the fluid outer core and from the effects of magnetic diffusion in the core and the mantle. Adequate observations to map the magnetic field at the core-mantle boundary extend back over three centuries, providing a model of the secular variation at the core-mantle boundary. Here we consider how best to analyze this time-dependent part of the field. To calculate steady core flow over long time periods, we introduce an adaptation of our earlier method of calculating the flow in order to achieve greater numerical stability. We perform this procedure for the periods 1840-1990 and 1690-1840 and find that well over 90 percent of the variance of the time-dependent field can be explained by simple steady core flow. The core flows obtained for the two intervals are broadly similar to each other and to flows determined over much shorter recent intervals.

Bloxham, Jeremy↗