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At least 163 records · Page 9

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NASA NTRS1992

Software issues in three dimensional continuum shape optimization employing boundary formulations

The paper addresses the issue of how individual computational techniques for the accurate and economical calculation of information required for large-scale 3D continuum structural shape optimization via boundary element analysis (BEA) formulations can be prudently selected and incorporated in large-scale BEA programs, employing either direct or iterative equation solvers. A series of techniques that allows for the incorporation of economical shape design sensitivity analysis capability with a minimal amount of software development is described. The use of reanalysis is shown to be the key ingredient associated with each of these techniques. It is concluded that, from a software engineering perspective, capabilities that facilitate 3D shape optimization can be implemented in BEA programs with only modest investments in program development.

Kane, James H.↗

DOE OSTI2021

The PAU Survey: an improved photo- z sample in the COSMOS field

Here we present – and make publicly available – accurate and precise photometric redshifts in the ACS footprint from the COSMOS field for objects with i AB ≤ 23. The redshifts are computed using a combination of narrow-band photometry from PAUS, a survey with 40 narrow bands spaced at $100\,\mathring{\rm A}$ intervals covering the range from 4500 to $8500\,\mathring{\rm A}$, and 26 broad, intermediate, and narrow bands covering the UV, visible and near-infrared spectrum from the COSMOS2015 catalogue. We introduce a new method that models the spectral energy distributions as a linear combination of continuum and emission-line templates and computes its Bayes evidence, integrating over the linear combinations. The correlation between the UV luminosity and the $\mathrm{O\,{\small II}}$ line is measured using the 66 available bands with the zCOSMOS spectroscopic sample, and used as a prior which constrains the relative flux between continuum and emission-line templates. The flux ratios between the $\mathrm{O\,{\small II}}$ line and H α , H β and $\mathrm{O\,{\small III}}$ are similarly measured and used to generate the emission-line templates. Comparing to public spectroscopic surveys via the quantity Δ z ≡ (z photo – z spec )/(1 + z spec ), we find the photometric redshifts to be more precise than previous estimates, with σ 68 (Δ z ) ≈ (0.003, 0.009) for galaxies at magnitude i AB ~ 18 and i AB ~ 23, respectively, which is three times and 1.66 times tighter than COSMOS2015. Additionally, we find the redshifts to be very accurate on average, yielding a median of the Δ z distribution compatible with |median(Δ z )| ≤ 0.001 at all redshifts and magnitudes considered. Both the added PAUS data and new methodology contribute significantly to the improved results. The catalogue produced with the technique presented here is expected to provide a robust redshift calibration for current and future lensing surveys, and allows one to probe galaxy formation physics in an unexplored luminosity-redshift regime, thanks to its combination of depth, completeness, and excellent redshift precision and accuracy.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2025

AdditiveFOAM: A Continuum Multiphysics Code for Additive Manufacturing

AdditiveFOAM is a computational framework that simulates transport phenomena in Additive Manufacturing (AM) processes. It is built on OpenFOAM (Weller et al., 1998), the leading free, open-source software package for computational fluid dynamics (CFD). OpenFOAM offers an extensible platform for solving complex multiphysics problems using state-of-the-art finite volume methods. AdditiveFOAM leverages these capabilities to develop specialized tools aimed at addressing challenges in AM processing. Metal additive manufacturing, also known as metal 3D printing, is an advanced manufacturing technique that creates physical parts from a three-dimensional (3D) digital model by melting metal powder or wire feedstock. A significant area of research in metal AM focuses on process planning to mitigate anomalous features during printing that are deleterious to part performance (e.g., porosity and cracking), as well as controlling localized microstructure and material properties. Given the high costs and substantial time requirements associated with experimental methods for qualifying new materials and processes, there is a compelling incentive for researchers to utilize advanced computational simulations. In this context, AdditiveFOAM offers a simulation framework to better understand undesirable features in printing, thereby enhancing process planning and reducing the reliance on labor-intensive experimental campaigns.

Coleman, John [Oak Ridge National Laboratory (ORNL↗

DOE OSTI2021

Considering computational speed vs. accuracy: Choosing appropriate mesoscale RVE boundary conditions

Modeling a material’s microstructure using continuum theories allows for inspection of the relationship between coarse scale and fine scale behaviors. Computational limits generally require selection of a sub-volume from a bulk sample in order to directly model the microstructure. Boundary conditions are applied to the sub-volume to mimic the excluded bulk material. Appropriate selection of boundary conditions helps effectively determine the appropriate spatial scale required of the sub-volume. Applicable boundary conditions include direct displacement, periodic, and uniform traction. While direct displacement and periodic boundary conditions are commonly used, uniform traction boundary conditions have seen limited use due to rigid body stability issues in simulations of compression or shear deformation. A new application of uniform traction boundary conditions was developed through linear constraint equations, similar to approaches employed by direct displacement and periodic boundary conditions, to quench rigid body motions with minimal interference of the relative deformation of the model. These boundary conditions were tested by compressing several synthetically generated periodic microstructures using the finite element method. Evaluating the effective stiffness along the compression axis, the direct displacement boundary condition produced the stiffest response, whereas the uniform traction boundary condition produced the most compliant. Periodic boundary conditions produced the same response for all volumes analyzed and both the direct displacement and uniform traction boundary conditions trended toward the periodic response as the domain volume increased. Computational performance was also evaluated for each boundary condition using implicit and explicit solvers. Direct displacement boundary conditions presented the lowest computational cost of all of the boundary conditions followed by periodic then uniform traction. The computational expense of periodic and uniform traction boundary conditions limited the viable spatial scale and mesh resolutions able to be simulated. Selection of appropriate boundary conditions for specific uses need to be a balance between allowable computational expense and accuracy of the method. Techniques for evaluating which boundary conditions to use are discussed.

42 ENGINEERING↗

DOE OSTI2023

G 0 W 0 Ionization Potentials of First-Row Transition Metal Aqua Ions

Here, we report computations of the vertical ionization potentials within the GW approximation of the near-complete series of first-row transition metal (V–Cu) aqua ions in their most common oxidation states, i.e., V 3+ , Cr 3+ , Cr 2+ , Mn 2+ , Fe 3+ , Fe 2+ , Co 2+ , Ni 2+ , and Cu 2+ . The d-orbital occupancy of these systems spans a broad range from d 2 to d 9 . All of the structures were first optimized at the density functional theory level using a large cluster of explicit water molecules that are embedded in a continuum solvation model. Vertical ionization potentials were computed with the one-shot G 0 W 0 approach on a range of transition metal ion clusters (6, 18, 40, and 60 explicit water molecules), wherein the convergence with respect to the basis set size was evaluated using the systems with 40 water molecules. We assess the results using three different density functional approximations as starting points for the vertical ionization potential calculations, namely, G 0 W 0 @PBE, G 0 W 0 @PBE0, and G 0 W 0 @r 2 SCAN. While the predicted ground-state structures are similar to all three exchange-correlation functionals, the vertical ionization potentials were in closer agreement with experiment when using the G 0 W 0 @PBE0 and G 0 W 0 @r 2 SCAN approaches, with the r 2 SCAN-based calculations being significantly less expensive. Computed bond distances and vertical ionization potentials for all structures are in good agreement with available experimental data.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1983

A radiative transfer model for surface radiation budget studies

A high resolution spectral radiative transfer model of the troposphere for computing downwelling radiance and flux density at the surface in the 5-200 micron region has been developed. The model is fast and accurate and takes into consideration all major and minor constituents active in this region, namely, water vapor, carbon dioxide, ozone, nitrous oxide, and methane. It uses the quasi-random band model of absorption for computing atmospheric transmittances due to various bands. Continuum absorption by water vapor in the 8-14 micron region has also been taken into account. The model has been used to examine the sensitivity of downwelling flux to variations of surface water vapor pressure (or surface relative humidity), water vapor scale-height and concentrations of other gaseous constituents of the atmosphere. In addition, sensitivity to changes in a number of cloud parameters, namely, fractional cloud cover, cloud height, and high-cloud emissivity, has also been examined. Results obtained with the present model compare well with those from the empirical and semi-empirical correlations. The present work demonstrates, for the first time, the feasibility of using a high-resolution narrow-band model for computing this flux for a meteorological application.

Gupta, S. K.↗

NASA NTRS1993

Spectra of low-mass helium star models and the type Ic supernova SN 1987M

The question of whether the low-mass helium star models reproduce the helium-poor Type Ic spectrum of SN 1987M is investigated by comparing the theoretical spectrum from the 3.3-solar-mass model of Shigeyama et al. (1990) to observations of SN 1987M reported by Filippenko et al. (1990). The results indicate a number of positive correlations between the observed and the computed spectra. In both types of spectra, Ca II, O I, and Mg I emission lines dominate at late times, and, if extensive composition mixing is imposed, good fits can be made to the shapes of the emission features and good agreement can be found with the observed ratio of the forbidden and IR triplet blends of Ca II. The former indicates that the 3.3-solar-mass model predicts the proper density/velocity structure, and the latter indicates that the computed temperature structure is consistent with the observation though the lines are too strong relative to the continuum. This result is roughly independent of the He abundance. The computed and observed spectra are consistent with a small Ni-56 production in contrast to Type Ia thermonuclear events whose spectra are dominated by Fe-group lines at late times.

Swartz, Douglas A.↗

NASA NTRS2012

Axisymmetric Plume Simulations with NASA's DSMC Analysis Code

A comparison of axisymmetric Direct Simulation Monte Carlo (DSMC) Analysis Code (DAC) results to analytic and Computational Fluid Dynamics (CFD) solutions in the near continuum regime and to 3D DAC solutions in the rarefied regime for expansion plumes into a vacuum is performed to investigate the validity of the newest DAC axisymmetric implementation. This new implementation, based on the standard DSMC axisymmetric approach where the representative molecules are allowed to move in all three dimensions but are rotated back to the plane of symmetry by the end of the move step, has been fully integrated into the 3D-based DAC code and therefore retains all of DAC s features, such as being able to compute flow over complex geometries and to model chemistry. Axisymmetric DAC results for a spherically symmetric isentropic expansion are in very good agreement with a source flow analytic solution in the continuum regime and show departure from equilibrium downstream of the estimated breakdown location. Axisymmetric density contours also compare favorably against CFD results for the R1E thruster while temperature contours depart from equilibrium very rapidly away from the estimated breakdown surface. Finally, axisymmetric and 3D DAC results are in very good agreement over the entire plume region and, as expected, this new axisymmetric implementation shows a significant reduction in computer resources required to achieve accurate simulations for this problem over the 3D simulations.

Stewart, B. D.↗

NASA NTRSDate not supplied

A Holistic DSMC Transport Database for Re-Entry and Ablation Modeling

Hybrid simulation frameworks combining Computational Fluid Dynamics (CFD) and Direct Simulation Monte Carlo (DSMC) are frequently employed to efficiently perform high-fidelity solutions of environments containing combined continuum/rarified flow. The use of DSMC, a stochastic, particle-based method, is necessary for high-Knudsen flow where continuum-based assumptions governing CFD break down. However, the DSMC methodology is generally very computationally inefficient to model the continuum regime. In a CFD/DSMC hybrid approach, obtaining an accurate, high-fidelity solution hinges on the consistent treatment of transport properties and the used thermo-chemical models employed within the two solvers. In principle, in regions where CFD and DSMC are both employed, the same gas mixture under the same conditions should have the same properties, regardless of simulation type. Observed differences should be due to non-equilibrium processes, rather than differences in physical models. While the transport models governing CFD and DSMC simulations are starkly different, they can effectively be linked via their use of reduced Chapman-Enskog collision integrals. In CFD, these integrals are typically stored as fitted polynomial expressions and used to directly compute gas transport properties via mixing rules or the full Chapman-Enskog formulation. In DSMC, they can be used to derive the collision parameters needed for the phenomenological collision cross-section models that govern particle interactions, via a Nelder-Mead optimization scheme. The goal of this work is to provide a unified DSMC transport database encompassing the vast majority of known gas species encountered during atmospheric entry, on Earth or any other Solar body. This goal is largely possible due to recently performed ab-initio quantum chemistry calculations. Combined with other high-fidelity literature sources, the planned database will consist of collision integral data for over 200 neutral and ionized species and over 17000 binary collisions. From these collision integrals, Nelder-Mead optimization is used to compute Variable Soft Sphere (VSS) collision model parameters for DSMC, fitted from 300 K to 20000 K. Initial comparisons of transport properties of relevant equilibrium gas mixtures show great agreement between CFD and DSMC-derived results. The completed database will be able to be readily applied to model binary collisions of any gas mixture containing the included species over the specified temperature range, making it a valuable tool for future planetary probe modeling efforts. An example is shown below. Equilibrium mixture transport properties for a 19-species Titan atmospheric model [4] are computed using both fitted VSS parameters and the original CFD collision integral values. Deviations in computed properties between the two approaches is less than 5% for the entire temperature range.

M R Gosma↗

NASA NTRS1985

Development of a global 3-D magnetohydrodynamic computational model for solar wind/cometary and planetary studies

Progress is reported in the development of a global, 3-D magnetohydrodynamic computational model to quantitatively describe the detailed continuum field and plasma interaction process of the solar wind with cometary and planetary magneto/ionopause shapes. Activities described include enhancements to the present Level 1 model, development of the 3-D gas dynamic flow field solvers for the Level 2 model, and continued development of the 3-D frozen magnetic field solver for the Level 2 model.

Stahara, S. S.↗

NASA NTRS1987

Cellular automatons applied to gas dynamic problems

This paper compares the results of a relatively new computational fluid dynamics method, cellular automatons, with experimental data and analytical results. This technique has been shown to qualitatively predict fluidlike behavior; however, there have been few published comparisons with experiment or other theories. Comparisons are made for a one-dimensional supersonic piston problem, Stokes first problem, and the flow past a normal flat plate. These comparisons are used to assess the ability of the method to accurately model fluid dynamic behavior and to point out its limitations. Reasonable results were obtained for all three test cases, but the fundamental limitations of cellular automatons are numerous. It may be misleading, at this time, to say that cellular automatons are a computationally efficient technique. Other methods, based on continuum or kinetic theory, would also be very efficient if as little of the physics were included.

Long, Lyle N.↗

NASA NTRS1990

Recent literature on structural modeling, identification, and analysis

The literature on the mathematical modeling of large space structures is first reviewed, with attention given to continuum models, model order reduction, substructuring, and computational techniques. System identification and mode verification are then discussed with reference to the verification of mathematical models of large space structures. In connection with analysis, the paper surveys recent research on eigensolvers and dynamic response solvers for large-order finite-element-based models.

Craig, Roy R., Jr.↗

NASA NTRS1995

Ultraviolet imaging telescope and optical emission-line observations of H II regions in M81

Images of the type Sab spiral galaxy M81 were obtained in far-UV and near-UV bands by the Ultraviolet Imaging Telescope (UIT) during the Astro-1 Spacelab mission of 1990 December. Magnitudes in the two UV bands are determined for 52 H II regions from the catalog of Petit, Sivan, & Karachentsev (1988). Fluxes of the H-alpha and H-beta emission lines are determined from CCD images. Extinctions for the brightest H II regions are determined from observed Balmer decrements. Fainter H II regions are assigned the average of published radio-H-alpha extinctions for several bright H II regions. The radiative transfer models of Witt, Thronson, & Capuano (1992) are shown to predict a relationship between Balmer Decrement and H-alpha extinction consistent with observed line and radio fluxes for the brightest 7 H II regions and are used to estimate the UV extinction. Ratios of Lyman continuum with ratios predicted by model spectra computed for initial mass function (IMF) slope equal to -1.0 and stellar masses ranging from 5 to 120 solar mass. Ages and masses are estimated by comparing the H-alpha and far-UV fluxes and their ratio with the models. The total of the estimated stellar masses for the 52 H II regions is 1.4 x 10(exp 5) solar mass. The star-formation rate inferred for M81 from the observed UV and H-alpha fluxes is low for a spiral galaxy at approximately 0.13 solar mass/yr, but consistent with the low star-formation rates obtained by Kennicutt (1983) and Caldwell et al. (1991) for early-type spirals.

Hill, Jesse K.↗

NASA NTRS1997

A Coupled/Uncoupled Computational Scheme for Deformation and Fatigue Damage Analysis of Unidirectional Metal-Matrix Composites

A fatigue damage computational algorithm utilizing a multiaxial, isothermal, continuum-based fatigue damage model for unidirectional metal-matrix composites has been implemented into the commercial finite element code MARC using MARC user subroutines. Damage is introduced into the finite element solution through the concept of effective stress that fully couples the fatigue damage calculations with the finite element deformation solution. Two applications using the fatigue damage algorithm are presented. First, an axisymmetric stress analysis of a circumferentially reinforced ring, wherein both the matrix cladding and the composite core were assumed to behave elastic-perfectly plastic. Second, a micromechanics analysis of a fiber/matrix unit cell using both the finite element method and the generalized method of cells (GMC). Results are presented in the form of S-N curves and damage distribution plots.

Wilt, Thomas E.↗

DOE OSTI2023

Engineering the fracture resistance of 2H-transition metal dichalcogenides using vacancies: An in-silico investigation based on HRTEM images

Vacancy engineering of 2H-transition metal dichalcogenides (2H-TMDs) has recently attracted great attention due to its potential to fine-tune the phonon and opto-electric properties of these materials. From a mechanical perspective, this symmetry-breaking process typically reduces the overall crack resistance of the material and adversely affects its reliability. However, vacancies can trigger the formation of heterogeneous phases that synergistically improve fracture properties. In this study, using MoSe2 as an example, we characterize the types and density of vacancies that can emerge under electron irradiation and quantify their effect on fracture. Molecular dynamic (MD) simulations, employing a re-parameterized Tersoff potential capable of accurately capturing bond dissociation and structural phase changes, reveal that isolated transition metal monovacancies or chalcogenide divacancies tend to arrest the crack tip and hence enhance the monolayer toughness. In contrast, isolated chalcogenide monovacancies do not significantly affect toughness. The investigation further reveals that selenium vacancy lines, formed by high electron dose rates, alter the crack propagating direction and lead to multiple crack kinking. Using atomic displacements and virial stresses together with a continuum mapping, displacement, strain, and stress fields are computed to extract mechanistic information, e.g., conditions for crack kinking and size effects in fracture events. The study also reveals the potential of specific defect patterns, “vacancy engineering,” to improve the toughness of 2H-TMDs materials.

36 MATERIALS SCIENCE↗

NASA NTRS2019

Computational Materials Techniques for Thermal Protection Solutions: Materials and Process Design

Integrated computational materials techniques that span the atomistic and continuum scales have the potential to aid the design and manufacturing of thermal protection materials. Two cases demonstrating the practical application of these methods are discussed. Case one examines the selection of a high temperature coating for carbon/carbon, with the target application being a solar thermal propulsion heat exchanger. The performance of various refractory metal and metal-carbide coatings is characterized considering extreme thermal (3500 K) and chemical (hydrogen flows) conditions. The recession rate, hydrogen leakage, and likelihood of mechanical failure are characterized and provide directions for further experimental investigation. Case two examines the process optimization of a heat shield material composed of a woven silica fiber preform and cyanate ester resin. Frequently, internal voids were found to be present in this composite after the resin infusion and curing stages of manufacturing. Using the manufacturing conditions, computations indicate that both water adsorption and resin cure shrinkage are contributing factors to void formation. The results suggest an alternative process configuration for curing that would mitigate voids.

thermal protection↗

NASA NTRS2018

Computational Materials Techniques for Thermal Protection Solutions: Materials and Process Design

Haskins, Justin↗

NASA NTRS2019

Computational Materials Techniques for Thermal Protection Solutions: Materials and Process Design

Integrated computational materials techniques that span the atomistic and continuum scales have the potential to aid the design and manufacturing of thermal protection materials. Two cases demonstrating the practical application of these methods are discussed. Case one examines the selection of a high temperature coating for carbon/carbon, with the target application being a solar thermal propulsion heat exchanger. The performance of various refractory metal and metal-carbide coatings is characterized considering extreme thermal (3500 degrees Kelvin) and chemical (hydrogen flows) conditions. The recession rate, hydrogen leakage, and likelihood of mechanical failure are characterized and provide directions for further experimental investigation. Case two examines the process optimization of a heat shield material composed of a woven silica fiber preform and cyanate ester resin. Frequently, internal voids were found to be present in this composite after the resin infusion and curing stages of manufacturing. Using the manufacturing conditions, computations indicate that both water adsorption and resin cure shrinkage are contributing factors to void formation. The results suggest an alternative process configuration for curing that would mitigate voids.

Thermal Protection↗