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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 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

An efficient numerical model for predicting residual stress and strain in parts manufactured by laser powder bed fusion

Abstract Computational modeling of additively manufactured structures plays an increasingly important role in product design and optimization. For laser powder bed fusion processes, the accurate modeling of stress and distortion requires large amount of computational cost due to very localized heat input and evolving complex geometries. The current study takes advantage of a graphics processing unit accelerated explicit finite element analysis code and approximated heat conduction analysis to predict the macroscopic thermo-mechanical behavior in laser selective melting. Adjacent layers and tracks were lumped to reduce the number of time steps and elements in the finite element model. The effects of track and layer grouping on prediction accuracy and solution efficiency are investigated to provide a guidance for a cost-effective simulation. Thin-wall builds from Inconel alloy 625 (IN625) powders were simulated by applying the developed modeling approach to get the detailed residual stress and distortion at a computational speed 50 times higher than conventional approach. Under repeated heating and cooling cycles, a high tensile stress was produced near surfaces of a build due to a larger shrinkage on surface than that in central area. It is also shown that horizontal stresses concentrate near the root and top layers of the IN625 build. The predicted residual elastic strain distribution was validated by the experimental measurement using x-ray synchrotron diffraction.

36 MATERIALS SCIENCE↗
NASA NTRS1983

Spatially resolved methane band photometry of Saturn. II - Cloud structure models at four latitudes

Saturn's cloud vertical structures in the Equatorial Zone, South Equatorial Belt, and North and South Temperate Regions near + or - 30 deg latitudes are determined by means of an analysis of spatially resolved reflectivity measurements in the 6190, 7250, and 8996 A methane bands. Radiative transfer models are computed for a structure whose parameters are the methane column abundance in an aerosol-free layer at the top of the atmosphere, and the specific abundance of methane in a semiinfinite homogeneous gas-and-cloud mixture deep in the atmosphere. The structure for the South Equatorial Belt resembles that for the North Temperate Region. The level where unit cloud optical depth occurs in the South Temperate Region is deeper than the corresponding level at other latitudes. The differences between model parameters derived by means of different absorption bands are discussed.

West, R. A.↗
NASA NTRS1981

DSS 14 64-meter antenna. Computed RF pathlength changes under gravity loadings

Using a computer model of the reflector structure and its supporting assembly of the 64-m antenna rotating about the elevation axis, the radio frequency (RF) pathlengths changes resulting from gravity loadings were computed. A check on the computed values was made by comparing the computed foci offsets with actual field readings of the Z or axial focussing required for elevation angle changes.

Katow, M. S.↗
DOE OSTI2021

Quantitative Account of the Bonding Properties of a Rubredoxin Model Complex [Fe(SCH3)4]q, q = -2, -1, +2, +3

Iron-sulfur clusters play important roles in biology as parts of electron transfer chains and catalytic cofactors. Here, we report a detailed computational analysis of a structural model of the simplest natural iron-sulfur cluster of rubredoxin and its cationic counterparts. Specifically, we report results for the ground and low-lying electronically excited states of the complex [Fe(SCH3)4]2-/1-/2+/3+, using Multi-Reference (CASSCF, MRCISD), and Coupled Cluster [CCSD(T)] methodology in order to provide accurate adiabatic reduction energies, dissociation energies and insights into the bonding analysis. The nature of the Fe-S chemical bond and the magnitude of the ionization potentials in the anionic and cationic [Fe(SCH3)4] complexes offer a physical rationale for the relative stabilization, structure and speciation of these complexes. Anionic and cationic complexes present different types of chemical bonds: prevalently ionic in [Fe(SCH3)4]2-/1- complexes and covalent in [Fe(SCH3)4]2+/3+ complexes. The ionic bonds result in an energy gain for the transition [Fe(SCH3)4]2-®[Fe(SCH3)4]- (i.e., FeII®FeIII) of 1.5 eV, while the covalent bonds result in an energy loss for the transition [Fe(SCH3)4]2+®[Fe(SCH3)4]3+ of 16.6 eV, almost half of the IP of Fe2+. The ionic vs covalent bond character influences the Fe-S bond strength and length, i.e., ionic Fe-S bonds are longer than covalent ones by about 0.2 Å (for FeII) and 0.04 Å (for FeII). Finally, the average Fe-S heterolytic bond strength is 6.7 eV (FeII) and 14.6 (FeIII) eV at the RCCSD(T) level of theory.

Tzeli, Demeter↗
DOE OSTI2023

Thermodynamic and electron transport properties of Ca 3 Ru 2 O 7 from first-principles phonon calculations and Boltzmann transport theory

Here, this work demonstrates a first-principles-based approach to obtaining finite temperature thermal and electronic transport properties which can be employed to model and understand mesoscale structural evolution during electronic, magnetic, and structural phase transitions. A computationally tractable model was introduced to estimate electron relaxation time and its temperature dependence. The model is applied to Ca 3 Ru 2 O 7 with a focus on understanding its electrical resistivity across the electronic phase transition at 48 K. A quasiharmonic phonon approach to the lattice vibrations was employed to account for thermal expansion while the Boltzmann transport theory including spin-orbit coupling was used to calculate the electron-transport properties, including the temperature dependence of electrical conductivity.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Structure of 3-mercaptopropionic acid dioxygenase with a substrate analog reveals bidentate substrate binding at the iron center

Thiol dioxygenases are a subset of nonheme iron oxygenases that catalyze the formation of sulfinic acids from sulfhydryl-containing substrates and dioxygen. Among this class, cysteine dioxygenases (CDOs) and 3-mercaptopropionic acid dioxygenases (3MDOs) are the best characterized, and the mode of substrate binding for CDOs is well understood. However, the manner in which 3-mercaptopropionic acid (3MPA) coordinates to the nonheme iron site in 3MDO remains a matter of debate. A model for bidentate 3MPA coordination at the 3MDO Fe-site has been proposed on the basis of computational docking, whereas steady-state kinetics and EPR spectroscopic measurements suggest a thiolate-only coordination of the substrate. To address this gap in knowledge, we determined the structure of Azobacter vinelandii 3MDO (Av3MDO) in complex with the substrate analog and competitive inhibitor, 3-hydroxypropionic acid (3HPA). The structure together with DFT computational modeling demonstrates that 3HPA and 3MPA associate with iron as chelate complexes with the substrate-carboxylate group forming an additional interaction with Arg168 and the thiol bound at the same position as in CDO. A chloride ligand was bound to iron in the coordination site assigned as the O 2 -binding site. Supporting HYSCORE spectroscopic experiments were performed on the (3MPA/NO)-bound Av3MDO iron nitrosyl (S = 3/2) site. In combination with spectroscopic simulations and optimized DFT models, this work provides an experimentally verified model of the Av3MDO enzyme–substrate complex, effectively resolving a debate in the literature regarding the preferred substrate-binding denticity. These results elegantly explain the observed 3MDO substrate specificity, but leave unanswered questions regarding the mechanism of substrate-gated reactivity with dioxygen.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Computational quantum chemistry of metal–organic frameworks

Metal–organic frameworks (MOFs) have premium exceptional properties for a variety of functions, such as gas separation and storage and catalysis. The large variety of possible inorganometallic nodes and organic linkers provide an almost unlimited number of combinations for assembling MOFs, which makes the experimental characterization and examination of all potentially useful combinations practically impossible. Furthermore, experimental studies of MOFs typically fall short in uncovering crucial details regarding their mechanisms of action or the molecular details responsible for their functional properties, such as the nature of adsorbate binding or the structures of transition states. Computational modeling has, therefore, become an efficient and important tool for strategizing the functionalization of MOFs and explicating the mechanisms of their functions. Furthermore, we review the computational methodologies used for computational studies of MOFs, especially Kohn–Sham density functional theory and combined quantum mechanical and molecular mechanical methods for calculating their structural, electronic, and magnetic properties, as well as for understanding the mechanisms of MOFs' applications to magetic devices, thermal conduction, gas adsorption, separation, storage, and sensing, thermal catalysis, photocatalysis, and electrocatalysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Experimentally Validated Computational Modeling of Creep and Creep-Cracking for Nuclear Concrete Structures

In a Nuclear Power Plant, one of the most important components is the concrete nuclear reactor cavity, which serves both a structural and protective function as the biological radiation shield. Given that creep has been identified as a major knowledge gap in the assessment of nuclear structures (NUREG/CR-7153), this work helps to further the understanding of creep behavior of massive concrete containment structures for decades to enable safe and long-term operation of these facilities. This project has developed a robust, experimentally validated model to predict creep in nuclear concrete structures for up 60 years using short-term creep data thereby enabling a longer service life of critical facilities and early detection of structural failure. The work presented in this report is a pairing of computational and experimental methods. For the first time, the time temperature superposition (TTS) principle was successfully used to generate a uniaxial creep compliance master curve to predict mortar creep response for up to 22,500 days (nearly 60 years) at a reference temperature of 20°C. These data were used as input into finite element analysis (FEA) codes that use highly realistic random, 3D concrete microstructures from reconstructed coarse limestone aggregates. Finite element analysis performed provides the ability to quickly upscale mortar viscoelastic behavior to long-term concrete creep/relaxation data. A master creep compliance curve, constructed from the TTS principle, spanning 27 years, was used to validate two and a half decades of simulated concrete creep. Concurrently, three different simulated wall specimens were designed to mimic the behavior of post-tensioned concrete nuclear containment facility vessel walls over time as a result of concrete creep. The specimens were designed with different thicknesses, transverse and longitudinal reinforcement ratios, and level of post-tensioning stress. Each specimen contained various instrumentation to measure internal concrete temperature, concrete strain, and post-tensioning strain hourly for over 3 years. The concrete creep model developed in this project, based on the FEA concrete simulations, was applied to simulate the structural-scale experiments of prestressed concrete walls conducted in this project using the Grizzly code. These models can represent the effects of reinforcing and prestressing. Although there are some discrepancies with the experimental data, the model can predict the overall trends of the creep response in these experiments. One of these experimental models was also applied to an extended time to demonstrate how the findings from this study can be used to predict the behavior of actual structures of interest that have been in service for extended periods of time.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
NASA NTRS1999

Carbon Monoxide Formation in SN 1987A

The formation of carbon monoxide in the supernova SN 1987A at 200 days is investigated. Rather than the one-zone that have previous been employed, this work utilizes a radially dependent radiative transport model to compute the temperature and ionization structure and the destruction of CO and CO+ by ultraviolet radiation. The CO profile is computed assuming chemical equilibrium. Two models for the density and abundance profiles are examined: model 10H (unmixed) and model 10HMM (mixed) of Pinto & Woosley. Sensitivity to adopted rates and temperature as it might be affected by CO cooling is examined. The models give a total mass of 10-4 M_sun at 200 days for the unmixed model, which is comparable with the estimated observed abundance by Syromilio et al. but nearly 2 orders of magnitude less than the estimated observed and that computed in thermal-chemical models by Liu & Dalgarno. The effect of different model assumptions and results concerning ionization structure and radiative transfer are discussed. We confirm that CO+ is not expected to be produced in significant amounts and that the amount of CO is sensitive to the degree of the mixing of the composition of various elements present in the ejecta.

Gearhart, Rob A.↗
NASA NTRS1998

CAPRI (Computational Analysis PRogramming Interface): A Solid Modeling Based Infra-Structure for Engineering Analysis and Design Simulations

CAPRI is a CAD-vendor neutral application programming interface designed for the construction of analysis and design systems. By allowing access to the geometry from within all modules (grid generators, solvers and post-processors) such tasks as meshing on the actual surfaces, node enrichment by solvers and defining which mesh faces are boundaries (for the solver and visualization system) become simpler. The overall reliance on file 'standards' is minimized. This 'Geometry Centric' approach makes multi-physics (multi-disciplinary) analysis codes much easier to build. By using the shared (coupled) surface as the foundation, CAPRI provides a single call to interpolate grid-node based data from the surface discretization in one volume to another. Finally, design systems are possible where the results can be brought back into the CAD system (and therefore manufactured) because all geometry construction and modification are performed using the CAD system's geometry kernel.

Haimes, Robert↗
NASA NTRS1992

Structures research

The main objective of the structures group is to provide quality aerospace research with the Center for Aerospace Research - A NASA Center for Excellence at North Carolina Agricultural and Technical State University. The group includes dedicated faculty and students who have a proven record in the area of structures, in particular space structures. The participating faculty developed accurate mathematical models and effective computational algorithms to characterize the flexibility parameters of joint dominated beam-truss structures. Both experimental and theoretical modelling has been applied to the dynamic mode shapes and mode frequencies for a large truss system. During the past few months, the above procedures has been applied to the hypersonic transport plane model. The plane structure has been modeled as a lumped mass system by Doctor Abu-Saba while Doctor Shen applied the transfer matrix method with a piecewise continuous Timoshenko tapered beam model. Results from both procedures compare favorably with those obtained using the finite element method. These two methods are more compact and require less computer time than the finite element method. The group intends to perform experiments on structural systems including the hypersonic plane model to verify the results from the theoretical models.

Abu-Saba, Elias↗
NASA NTRS1997

National Transonic Facility Model and Tunnel Vibrations

Since coming online in 1984, the National Transonic Facility (NTF) cryogenic wind tunnel at the NASA Langley Research Center has provided unique high Reynolds number testing capability. While turbulence levels in the tunnel, expressed in terms of percent dynamic pressure, are typical of other transonic wind tunnels, the significantly increased load levels utilized to achieve flight Reynolds numbers, in conjunction with the unique structural design requirements for cryogenic operation, have brought forward the issue of model and model support structure vibrations. This paper reports new experimental measurements documenting aerodynamic and structural dynamics processes involved in such vibrations experienced in the NTF. In particular, evidence of local un-steady airloads developed about the model support strut is shown and related to well documented acoustic features known as "Parker" modes. Two-dimensional unsteady viscous computations illustrate this model support structure loading mechanism.

Edwards, John W.↗
NASA NTRS1992

Structural reliability assessment capability in NESSUS

The principal capabilities of NESSUS (Numerical Evaluation of Stochastic Structures Under Stress), an advanced computer code developed for probabilistic structural response analysis, are reviewed, and its structural reliability assessed. The code combines flexible structural modeling tools with advanced probabilistic algorithms in order to compute probabilistic structural response and resistance, component reliability and risk, and system reliability and risk. An illustrative numerical example is presented.

Millwater, H.↗
DOE OSTI2023

Revisiting Néel 60 years on: The magnetic anisotropy of L1 0 FeNi (tetrataenite)

The magnetocrystalline anisotropy energy of atomically ordered L1 0 FeNi (the meteoritic mineral tetrataenite) is studied within a first-principles electronic structure framework. Two compositions are examined: equiatomic Fe 0.5 Ni 0.5 and an Fe-rich composition, Fe 0.56 Ni 0.44 . It is confirmed that, for the single crystals modeled in this work, the leading-order anisotropy coefficient K 1 dominates the higher-order coefficients K 2 and K 3 . To enable comparison with experiment, the effects of both imperfect atomic long-range order and finite temperature are included. While our computational results initially appear to undershoot the measured experimental values for this system, careful scrutiny of the original analysis due to Néel et al. [J. Appl. Phys. 35, 873 (1964)] suggests that our computed value of K 1 is, in fact, consistent with experimental values, and that the noted discrepancy has its origins in the nanoscale polycrystalline, multivariant nature of experimental samples, that yields much larger values of K 2 and K 3 than expected a priori. These results provide fresh insight into the existing discrepancies in the literature regarding the value of tetrataenite’s uniaxial magnetocrystalline anisotropy in both natural and synthetic samples.

36 MATERIALS SCIENCE↗
NASA NTRS1983

Evaluation of Inelastic Constitutive Models for Nonlinear Structural Analysis

The influence of inelastic material models on computed stress-strain states, and therefore predicted lives, was studied for thermomechanically loaded structures. Nonlinear structural analyses were performed on a fatigue specimen which was subjected to thermal cycling in fluidized beds and on a mechanically load cycled benchmark notch specimen. Four incremental plasticity creep models (isotropic, kinematic, combined isotropic-kinematic, combined plus transient creep) were exercised. Of the plasticity models, kinematic hardening gave results most consistent with experimental observations. Life predictions using the computed strain histories at the critical location with a Strainrange Partitioning approach considerably overpredicted the crack initiation life of the thermal fatigue specimen.

Kaufman, A.↗
NASA NTRS1986

Vibration and structureborne noise in space station

Analytical models and computer programs for structural response calculations under action of mechanical point loads were developed for single wall shells (composite or aluminum), double wall shells (composite or aluminum), and single wall or double wall circular plates (aluminum). The design configuration of the habitability modules of the space station concept are expected to be discretely stiffened cylindrical shells with truncated cone type end caps or flat but stiffened circular end plates. Analytical formulations and response calculations were performed for the case where the stiffened shell is represented by an orthotropic shell model. The natural frequencies can be calculated. For application to low frequency (below 1000Hz) vibrations and noise generation, such a model might be adequate to evaluate vibration and noise transmission characteristics of space station habitability modules. Parametric studies are now being performed to assess interior noise environment inside a habitability module to mechanically induced vibrations.

Vaicaitis, R.↗
NASA NTRS1982

Evaluation of inelastic constitutive models for nonlinear structural analysis

The influence of inelastic material models on computed stress-strain states, and therefore predicted lives, was studied for thermomechanically loaded structures. Nonlinear structural analyses were performed on a fatigue specimen which had been subjected to thermal cycling in fluidized beds and on a mechanically load cycled benchmark notch specimen. Four incremental plasticity creep models (isotropic, kinematic, combined isotropic kinematic, combined plus transient creep) were exercised using the MARC program. Of the plasticity models, kinematic hardening gave results most consistent with experimental observations. Life predictions using the computed strain histories at the critical location with a strainrange partitioning approach considerably overpredicted the crack initiation life of the thermal fatigue specimen.

Kaufman, A.↗
NASA NTRS1993

Global/local methods for probabilistic structural analysis

A probabilistic global/local method is proposed to reduce the computational requirements of probabilistic structural analysis. A coarser global model is used for most of the computations with a local more refined model used only at key probabilistic conditions. The global model is used to establish the cumulative distribution function (cdf) and the Most Probable Point (MPP). The local model then uses the predicted MPP to adjust the cdf value. The global/local method is used within the advanced mean value probabilistic algorithm. The local model can be more refined with respect to the g1obal model in terms of finer mesh, smaller time step, tighter tolerances, etc. and can be used with linear or nonlinear models. The basis for this approach is described in terms of the correlation between the global and local models which can be estimated from the global and local MPPs. A numerical example is presented using the NESSUS probabilistic structural analysis program with the finite element method used for the structural modeling. The results clearly indicate a significant computer savings with minimal loss in accuracy.

Millwater, H. R.↗