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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 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
NASA NTRS2024

Filament Wound Composite Analysis Using the NASA Multiscale Analysis Tool (NASMAT) and Finite Element Analysis

Fiber reinforced composite materials, owing to their tailorable thermomechanical and functional properties, allow one to produce a structure that is stronger, stiffer, and lighter than its metal counterpart while performing the same function, yielding a more efficient structure. This not only allows for the improvement of current technologies like aircraft structures, but also enables new technologies like gaseous hydrogen storage for mobility applications, which are otherwise impractical when manufactured using traditional metals due to weight and space restrictions or material embrittlement. However, the use of composites imposes greater design and manufacturing challenges on an engineer, since they are heterogenous, having a distinct structure across multiple length scale, behave generally anisotropically at the structural level and require complex manufacturing and processing methods. Capturing this complex behavior requires detailed numerical simulations, including the modeling of microstructural features like undulations, voids, and fiber alignment. In this paper, multiple repeating unit cells (RUCs), representing filament wound composites, are developed (via a script provided in the Appendix) and analyzed. The refinement of these RUCs is varied, and the analyses are performed using both the Abaqus finite element software and the NASA Multiscale Analysis Tool (NASMAT). A study is undertaken to compare the predicted effective elastic properties of the wound RUC to a laminate representation of the wound RUC, which neglects the undulations. Additionally, two different sets of periodic boundary conditions (PBCs) have been examined. One approximates the real boundary conditions using a standard approach and the other represents the PBCs exactly through the use of an offset. Lastly, a comparison of the local elastic stress fields is made among the models and approaches. Since wound structures are often approximated as laminated structures, it is important to understand the degree to which this assumption is valid, namely by first comparing the elastic constants and local elastic fields. This will provide, on the one hand, information concerning the bulk mechanical behavior and, on the other hand, insights concerning local load distributions and likely damage initiation sites.

Composites↗
DOE OSTI2023

DFT-based mesoscopic interactions of N adatoms on Cu(100)

The first-principles density functional theory (DFT) method is used to directly calculate the interactions of N atoms of various configurations on Cu(100) surfaces. This allows us to derive a mesoscopic substratemediated interaction model. We find that, for these Cu(100)-supported two-dimensional N clusters, oscillating substrate-mediated interactions obtained from an elastic eigenvector approach including a mesoscopic interacting range (called the mesoscopic model) have reasonable agreement with the DFT results. The DFT periodic boundary conditions are properly mapped into the mesoscopic model. The model is used to analyze the energies of c(2×2) square islands independent of their sizes. Previous experimental studies have shown that, in the low coverage region, N atoms agglomerate to isolated square islands of about 5 nm × 5 nm in size with a c(2×2) structure. With increasing coverage, those islands form regular patterns but do not touch below about 0.4 monolayers. From previous experiments and calculations, the square island pattern shows significant elastic effects which are now confirmed.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2020

Local Atomic Structure in Photo-isomerized Ruthenium Sulfur Dioxide Complexes Revealed by Pair Distribution Function Analysis

SO 2 linkage photoisomerization in crystalline ruthenium-based complexes has demonstrated nanophotonic phenomena such as optical switching and nano-optomechanical transduction. Molecular insights into these materials have been explored largely via the characterization of their photoinduced crystal structures via in situ single-crystal X-ray diffraction, known as photocrystallography. Photoinduced molecular disorder is present, which photocrystallography can model to the extent that it is confined within the periodic boundary of a unit cell. However, non-periodic molecular disorder is suspected to exist as well. In situ total scattering experiments were therefore carried out on finely powdered crystals of four ruthenium-sulfur dioxide complexes. Data were modeled using light-minus-dark' difference pair distribution function analysis, which afforded photoinduced structural changes exclusively. This revealed structural features that were first compared against models of photoinduced crystal structures known a priori from photocrystallography. Furthermore, statistical inference was then employed, which evidenced generally good agreement between the total scattering data and the photocrystallographic models, while revealing real differences that are indicative of a structure with only a short-range order. Overall, our findings demonstrate that in situ light-induced total scattering experiments on finely powdered crystals are able to reveal the photoinduced structure. Overall, the evidence suggests that such structure could include a short-range order as well as photocrystallographic content. Our demonstration experiment offers a pathway to develop studies that capture the short-range order in linkage photoisomers, while we have outlined the procedure for testing the validity of associated structural models.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1993

On the differentiation matrix for Daubechies-based wavelets on an interval

The differentiation matrix for a Daubechies-based wavlet basis defined on an interval will be constructed. It will be shown that the differentiation matrix based on the currently available boundary constructions does not maintain the superconvergence encountered under periodic boundary conditions.

Jameson, Leland↗
NASA NTRS1997

Direct Numerical Simulation of Supersonic Turbulent Boundary Layers

The talk will present some initial results from the direct numerical simulation (DNS) of compressible turbulent boundary layers. We solve numerically the compressible Navier-Stokes equations using a method based on Spalart's transformation for the incompressible turbulent boundary layer. This allows the spatially developing boundary layer to be transformed to a calculation with periodic boundary conditions in the streamwise and spanwise directions. The equations are solved using Fourier expansions in the horizontal directions and B-splines in the wall-normal direction. The first simulation is at Mach 2.5 with a momentum thickness Reynolds number based on wall viscosity of R(sub theta(sup 1)) = 825. We are examining the physics of the compressible boundary layer using turbulence statistics and budget equations. The turbulence statistics include: rms (root mean square) and mean profiles, energy spectra, and two-point correlations. It is found that there are large density gradients which require significantly more resolution than the incompressible case.

Guarini, Stephen↗
DOE OSTI2021

Verification of Boundary Conditions in MCNP

To verify in MCNP that arrays formed with reflective and periodic boundary conditions produce a neutron multiplication factor (keff) that is equal to or higher than an array of the same size with no boundary conditions

36 MATERIALS SCIENCE↗
NASA NTRS1974

Partition function for a two dimensional plasma in the random phase approximation

The partition function for a two-dimensional plasma is evaluated within the random phase approximation. The periodic boundary conditions are fully taken into account by including the periodic image interactions. In the guiding-center limit, the negative temperature threshold energy is evaluated, and a value different from previous calculations results. When an identical random phase evaluated, and a value different from previous calculations results. When an identical random phase evaluation is applied to the finite gyroradius plasma, the Salzberg-Prager-May equation of state is recovered.

Seyler, C. E., Jr.↗
NASA NTRS1974

Partition function for a two-dimensional plasma in the random-phase approximation

The partition function for a two-dimensional plasma is evaluated within the random-phase approximation. The periodic boundary conditions are taken fully into account by including the periodic image interactions. In the guiding-center limit, the 'negative temperature' threshold energy is evaluated, and a value different from previous calculations results. When an identical random-phase evaluation is applied to the finite-gyroradius plasma, the Salzberg-Prager-May equation of state is recovered.

Seyler, C. E., Jr.↗
NASA NTRS1976

Waves in active and passive periodic structures - A review

The theory and recent applications of waves in periodic structures are reviewed. Both the Floquet and coupled waves approach are analyzed in some detail. The theoretical part of the paper includes wave propagation in unbounded and bounded active or passive periodic media, wave scattering from periodic boundaries, source radiation (dipole, Cerenkov, transition, and Smith-Purcell) in periodic media, and pulse transmission through a periodic slab. The applications part covers the recent development in a variety of fields: distributed feedback oscillators, filters, mode converters, couplers, second-harmonic generators, deflectors, modulators, and transducers in the fields of integrated optics and integrated surface acoustics. Work on insect compound eyes, mechanical structures, ocean waves, pulse compressions, temperature waves, and cholesteric liquid crystals, and particles interaction with crystals is briefly reviewed, especially in the case of zeolite crystals and superlattices. Recent advances in fabrication techniques for very fine gratings are also covered.

Elachi, C.↗
DOE OSTI2024

An unstructured body-of-revolution electromagnetic particle-in-cell algorithm with radial perfectly matched layers and dual polarizations

A novel electromagnetic particle-in-cell algorithm has been developed for fully kinetic plasma simulations on unstructured (irregular) meshes in complex body-of-revolution geometries. The algorithm, implemented in the BORPIC++ code, utilizes a set of field scalings and a coordinate mapping, reducing the Maxwell field problem in a cylindrical system to a Cartesian finite element Maxwell solver in the meridian plane. The latter obviates the cylindrical coordinate singularity in the symmetry axis. The choice of an unstructured finite element discretization enhances the geometrical flexibility of the BORPIC++ solver compared to the more traditional finite difference solvers. Symmetries in Maxwell’s equations are explored to decompose the problem into two dual polarization states with isomorphic representations that enable code reuse. The particle-in-cell scatter and gather steps preserve charge conservation at the discrete level. Our previous algorithm (BORPIC+) discretized the E and B field components of TE Φ and TM Φ polarizations on the finite element (primal) mesh. Here, we employ a new field-update scheme. Using the same finite element (primal) mesh, this scheme advances two sets of field components independently: (1) E and B of TE Φ polarized fields, (E z , E ρ , B Φ ) and (2) D and H of TM Φ polarized fields, (D Φ , H z , H ρ ). Since these field updates are not explicitly coupled, the new field solver obviates the coordinate singularity, which otherwise arises at the cylindrical symmetric axis, ρ = 0 when defining the discrete Hodge matrices (generalized finite element mass matrices). Here, a cylindrical perfectly matched layer is implemented as a boundary condition in the radial direction to simulate open space problems, with periodic boundary conditions in the axial direction. We investigate effects of charged particles moving next to the cylindrical perfectly matched layer. We model azimuthal currents arising from rotational motion of charged rings, which produce TMΦ polarized fields. Several numerical examples are provided to illustrate the first application of the algorithm.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Dynamic Catalysis Fundamentals: I. Fast calculation of limit cycles in dynamic catalysis

Dynamic catalysis—the forced oscillation of catalytic reaction coordinate potential energy surfaces (PES)—has recently emerged as a promising method for the acceleration of heterogeneously-catalyzed reactions. Theoretical study of enhancement of rates and supra-equilibrium product yield via dynamic catalysis has, to-date, been severely limited by onerous computational demands of forward integration of stiff, coupled ordinary differential equations (ODEs) that are necessary to quantitatively describe periodic cycling between PESs. Here, we establish a new approach that reduces, by ≳108×, the computational cost of finding the time-averaged rate at dynamic steady state (i.e. the limit cycle for linear and nonlinear systems of kinetic equations). Our developments are motivated by and conceived from physical and mathematical insight drawn from examination of a simple, didactic case study for which closed-form solutions of rate enhancement are derived in explicit terms of periods of oscillation and elementary step rate constants. Generalization of such closed-form solutions to more complex catalytic systems is achieved by introducing a periodic boundary condition requiring the dynamic steady state solution to have the same periodicity as the kinetic oscillations and solving the corresponding differential equations by linear algebra or Newton-Raphson-based approaches. The methodology is well-suited to extension to non-linear systems for which we detail the potential for multiple solutions or solutions with different periodicities. For linear and non-linear systems alike, the acute decrement in computational expense enables rapid optimization of oscillation waveforms and, consequently, accelerates understanding of the key catalyst properties that enable maximization of reaction rates, conversions, and selectivities during dynamic catalysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2009

TASS Model Application for Testing the TDWAP Model

One of the operational modes of the Terminal Area Simulation System (TASS) model simulates the three-dimensional interaction of wake vortices within turbulent domains in the presence of thermal stratification. The model allows the investigation of turbulence and stratification on vortex transport and decay. The model simulations for this work all assumed fully-periodic boundary conditions to remove the effects from any surface interaction. During the Base Period of this contract, NWRA completed generation of these datasets but only presented analysis for the neutral stratification runs of that set (Task 3.4.1). Phase 1 work began with the analysis of the remaining stratification datasets, and in the analysis we discovered discrepancies with the vortex time to link predictions. This finding necessitated investigating the source of the anomaly, and we found a problem with the background turbulence. Using the most up to date version TASS with some important defect fixes, we regenerated a larger turbulence domain, and verified the vortex time to link with a few cases before proceeding to regenerate the entire 25 case set (Task 3.4.2). The effort of Phase 2 (Task 3.4.3) concentrated on analysis of several scenarios investigating the effects of closely spaced aircraft. The objective was to quantify the minimum aircraft separations necessary to avoid vortex interactions between neighboring aircraft. The results consist of spreadsheets of wake data and presentation figures prepared for NASA technical exchanges. For these formation cases, NASA carried out the actual TASS simulations and NWRA performed the analysis of the results by making animations, line plots, and other presentation figures. This report contains the description of the work performed during this final phase of the contract, the analysis procedures adopted, and sample plots of the results from the analysis performed.

Switzer, George F.↗
NASA NTRS1993

Numerical modeling of the interstellar medium in galactic disks

We have been developing detailed hydrodynamic models of the global interstellar medium in the hope of understanding the mass and volume occupied by various phases, as well as their structure and kinematics. In our model, the gas is modeled by one fluid while representative Pop 1 stars are modeled by a second fluid. The two fluids are coupled in that the gas forms into stars at a rate given by a Schmidt law while stellar mass loss returns matter into the gas phase (on a time scale of 100 Myr). Also, the stars heat the gas through stellar winds and the gas cools through optically thin radiation. The time behavior of these two fluids is studied in two spatial dimensions with the Eulerian finite difference numerical hydrodynamic code Zen. The two spatial dimensions are along the plane of a disk (x, total length of 2 kpc) and perpendicular to the disk (z, total height of +/- 15 kpc) and a galactic gravitational field in the z direction, typical of that at the solar circle, is imposed upon the simulation; self-gravity and rotation are absent. For the boundary conditions, outflow is permitted at the top and bottom of the grid (z = +/- 15 kpc) while periodic boundary conditions are imposed upon left and right sides of the grid. As initial conditions, we assumed a gaseous distribution like that seen for the H1 by earlier researchers, although the results are insensitive to the initial conditions. We have run simulations in which the heating due to stars, parameterized as a stellar wind velocity, a, is varied from low (a = 150 km/s), to intermediate (a = 300 km/s), to high (a = 600 km/s). Since the intermediate case is roughly equivalent to the Galactic energy injection rate from supernovae, this summary will concentrate on results from this simulation.

Rosen, A.↗
NASA NTRSDate not supplied

Process Modeling of Woven Textiles

Woven polymer matrix composites offer numerous advantages over traditional unidirectional laminates. Processing conditions affect residual stress that builds up during manufacturing. This work proposes the analysis of three curing parameters on the local residual stress distribution of a plain weave textile architecture, including chemical shrinkage, the temperature cool down, and the evolution of matrix properties as a function of curing. Virtual curing is applied to the inter-tow matrix material of the plain weave Repeating Unit Cell (RUC) modeled in TexGen. Curing is implemented through user-written subroutines within the commercial software suite Abaqus. Results from process modeling are compared with a linear-elastic thermal cool down in Abaqus. A boundary conditions study is also conducted to compare the residual stress build up predicted by Flat(FBCs) and Periodic Boundary Conditions (PBCs). Preliminary results indicate that a thermal cool down over-estimates the end-of-cure stresses in the matrix. Process modeling is conducted with and without chemical shrinkage, then compared with a thermal cool down. Results show that 11.32% of the final stress state is due to chemical shrinkage. Material property evolution during curing also has a non-negligible effect on the end stress.

woven composites↗
NASA NTRS1949

Behavior of the Laminar Boundary Layer for Periodically Oscillating Pressure Variation

The calculation of the phenomena within the boundary layer of bodies immersed in a flow underwent a decisive development on the basis of L. Prandtl's trains of thought, stated more than forth years ago, and by numerous later treatises again and again touching upon them. The requirements of the steadily improving aerodynamics of airplanes have greatly increased with the passing of time and recently research became particularly interested in such phenomena in the boundary layer as are caused by small external disturbances. Experimental results suggest that, for instance, slight fluctuations in the free stream velocities as they occur in wind tunnels or slight wavelike deviations of outer wing contours from the prescribed smooth course as they originate due to construction inaccuracies may exert strong effects on the extent of the laminar boundary layer on the body and thus on the drag. The development of turbulence in the last part of the laminar portion of the boundary layer is, therefore, the main problem, the solution of which explains the behavior of the transition point of the boundary layer. A number of reports in literature deal with this problem,for instance, those of Tollmien, Schlichting, Dryden, and Pretsch. The following discussion of the behavior of the laminar boundary layer for periodically oscillating pressure variation also purports to make a contribution to that subject.

Quick, august Wilhelm↗
DOE OSTI2021

Verification of Boundary Conditions in MCNP

MCNP (Monte Carlo N-Particle) is code that is used to model the transport of different particles. To verify in MCNP6.1 that arrays formed with reflective and periodic boundary conditions produce a neutron multiplication factor (keff) that is equal to or higher than an array of the same size with no boundary conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2022

On the closedness and geometry of tensor network state sets

Tensor network states (TNS) are a powerful approach for the study of strongly correlated quantum matter. The curse of dimensionality is addressed by parametrizing the many-body state in terms of a network of partially contracted tensors. These tensors form a substantially reduced set of effective degrees of freedom. In practical algorithms, functionals like energy expectation values or overlaps are optimized over certain sets of TNS. Concerning algorithmic stability, it is important whether the considered sets are closed because, otherwise, the algorithms may approach a boundary point that is outside the TNS set and tensor elements diverge. Here we discuss the closedness and geometries of TNS sets, and we propose regularizations for optimization problems on non-closed TNS sets. We show that sets of matrix product states (MPS) with open boundary conditions, tree tensor network states, and the multiscale entanglement renormalization ansatz are always closed, whereas sets of translation-invariant MPS with periodic boundary conditions (PBC), heterogeneous MPS with PBC, and projected entangled pair states are generally not closed. The latter is done using explicit examples like the W state, states that we call two-domain states, and fine-grained versions thereof.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1981

Stability analysis of numerical boundary conditions and implicit difference approximations for hyperbolic equations

Implicit, noniterative, finite difference schemes were recently developed by several authors for multidimensional systems of nonlinear hyperbolic partial differential equations. When applied to linear model equations with periodic boundary conditions those schemes are unconditionally stable (A-stable). As applied in practice the algorithms often face a severe time step restriction. A major source of the difficulty is the treatment of the numerical boundary conditions. One conjecture was that unconditional stability requires implicit numerical boundary conditions. An apparent counter example was the space time extrapolation considered by Gustafsson, Kreiss, and Sunstrom. Spatial (implicit) and space time (explicit) extrapolation using normal mode analysis for a finite and infinite number of spatial mesh intervals are examined. The results indicate that for unconditional stability with a finite number of spatial mesh intervals, the numerical boundary conditions must be implicit.

Beam, R. M.↗