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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 451 records · Page 25

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NASA NTRS1985

Composite Loads Spectra for Select Space Propulsion Structural Components: Probabilistic Load Model Development

This effort is in support of the development of the expert system of computer codes to predict the loads on select structural components of a space propulsion engine. The development will be based primarily on the space shuttle main engine (SSME) test data base. Because of random variations of the many different sources of the loadings on the selected structural components and transients, a probabilistic approach to the problems was adopted. The goal of this task is to characterize all of the individual sources of loads at critical structural locations, such as the turbine blades, the transfer ducts, and liquid oxygen posts, using state-of-the-art probabilistic methods with varying levels of sophistication. The second phase of this work is the development of a composite load model based on a probabilistic synthesis of the individual load model previously developed. This model will be based on the stochastic combination of the load variables and not on the physical process for the combination of the individual loads to the composite load seen by the selected structural components.

Kurth, R.↗

DOE OSTI2025

Orthorhombic Structures as Inorganic Halide Perovskite Models for High-Throughput DFT Investigations

Although high-symmetry Pm-3m space group cubic models are computationally efficient for high-throughput density functional theory (DFT) calculations of inorganic ternary (ABX 3 ) halide perovskites (HPs), they frequently predict band gaps (E g ) that disagree with experiment. Conversely, while low-symmetry cubic polymorphous networks (PN) comprised of 160 to 320 atoms incur significantly greater computational cost, they predict E g ’s that are more closely aligned with experiment. Here, in this study, we compare the DFT total energies and E g ’s predicted by four high-symmetry structure models (Pnma orthorhombic, R3m trigonal, P4/mbm tetragonal, and Pm-3m cubic) to cubic PNs for 5 experimentally characterized ternary HPs and find that the orthorhombic model computes Eg’s with the smallest MAD of 0.23 eV relative to the PNs. Pair distribution functions and DFT-computed total energies show that octahedral tilting, which is present in the 20-atom orthorhombic and 160-atom cubic PN models but not in the 5-atom cubic models, stabilizes all 5 compositions in our benchmarking set. We also find that imposing PN constraints when generating and optimizing these orthorhombic structures by fixing the unit cell lattice vectors and displacing the atoms prior to ionic relaxation with DFT, which we call the orthorhombic surrogate model (OSM), lowers the MAD of E g predictions to 0.09 eV. Our OSM predicts the PN band gaps of an additional 95 theoretical inorganic ternary HPs with MAD of 0.08 eV, supporting its usage in high-throughput DFT investigations to closely estimate PN band gaps with much less computational expense.

14 SOLAR ENERGY↗

DOE OSTI2024

A Finite Difference informed Random Walk solver for simulating radiation defect evolution in polycrystalline structures with strongly inhomogeneous diffusivity

Diffusivity of species and defects on grain boundaries is usually several orders of magnitude larger than that inside grains. Such strongly inhomogeneous diffusivity requires prohibitively high computational demands for modeling microstructural evolution. Here, this paper presents a highly-efficient numerical solver, combining the Finite Difference method and Random Walk model, designed for accurately modeling strongly inhomogeneous diffusion within polycrystalline structures. The proposed solver, termed Finite Difference informed Random Walk (FDiRW), integrates a customized Finite Difference (cFD) scheme tailored for fast diffusion along thin grain boundaries represented by a single-layer of nodes. Numerical experiments demonstrate that the FDiRW solver achieves an impressive efficiency gain of 1560x compared to traditional Finite Difference methods while maintaining accuracy, making it feasible for personal computer machines to handle diffusional systems with strongly inhomogeneous diffusivity across static polycrystalline microstructures. The model has been successfully applied to simulate radiation defect evolution, showcasing its scalability to engineering scales in both length and time dimensions.

36 MATERIALS SCIENCE↗

NASA NTRS2002

Propulsion Simulations with the Unstructured-Grid CFD Tool TetrUSS

A computational investigation has been completed to assess the capability of the NASA Tetrahedral Unstructured Software System (TetrUSS) for simulation of exhaust nozzle flows. Three configurations were chosen for this study: (1) a fluidic jet effects model, (2) an isolated nacelle with a supersonic cruise nozzle, and (3) a fluidic pitchthrust- vectoring nozzle. These configurations were chosen because existing data provided a means for measuring the ability of the TetrUSS flow solver USM3D for simulating complex nozzle flows. Fluidic jet effects model simulations were compared with structured-grid CFD (computational fluid dynamics) data at Mach numbers from 0.3 to 1.2 at nozzle pressure ratios up to 7.2. Simulations of an isolated nacelle with a supersonic cruise nozzle were compared with wind tunnel experimental data and structured-grid CFD data at Mach numbers of 0.9 and 1.2, with a nozzle pressure ratio of 5. Fluidic pitch-thrust-vectoring nozzle simulations were compared with static experimental data and structured-grid CFD data at static freestream conditions and nozzle pressure ratios from 3 to 10. A fluidic injection case was computed with the third configuration at a nozzle pressure ratio of 4.6 and a secondary pressure ratio of 0.7. Results indicate that USM3D with the S-A turbulence model provides accurate exhaust nozzle simulations at on-design conditions, but does not predict internal shock location at overexpanded conditions or pressure recovery along a boattail at transonic conditions.

Deere, Karen A.↗

DOE OSTI2020

Sparse thermal data for cellular automata modeling of grain structure in additive manufacturing

Grain growth in the wake of the melt pool formed during alloy-based additive manufacturing (AM) is complex and multifaceted, depending on parameters governing heat transport, fluid flow, and solidification itself. Cellular automata (CA) models have proven effective in providing computationally efficient and physically sound predictions of grain structure for several AM problems, but their efficiency is tied to the performance of heat transport models. CA models use only a small portion of the problem's temperature data (near the moving melt pool boundary), and much of the CA calculations do not affect the final result due to re-melting of material. Coupling of and communication between heat transport and solidification models, and eliminating operations irrelevant towards final grain structure prediction, will be necessary for using these methods for efficient simulation of large parts. In this work, we introduce a procedure of decoupling the CA from temperature field simulation, using files of relevant temperature data written by the heat transport model. This approach is validated against the standard coupling approach using data obtained through the computational fluid dynamics software OpenFOAM. Negligible differences are seen in grain size, volume, and texture distributions for multilayer simulation of test problems, while the quantity of temperature data for these test problems was reduced by four orders of magnitude (from 100s of GB to 10s of MB) and the code performance sped up by a factor of around 50. Furthermore, variability in microstructure as a function of cell size, substrate, time step, and nucleation parameters is studied, and it is found that cell sizes less than or equal to 1.67 μm and sufficiently small time steps yield Αstatistically equivalent microstructures. Finally, a potential use case for this CA approach—the layer-wise convergence in grain structure starting from extremes in initial grain size—is examined. This approach's ability to simulate expected trends in nucleation and epitaxial grain growth for large regions of microstructure, simulated independently of heat transport models themselves, should prove useful for investigation of various microstructure uncertainties and prediction of part-scale experimental results.

36 MATERIALS SCIENCE↗

NASA NTRS2011

Allowing for Horizontally Heterogeneous Clouds and Generalized Overlap in an Atmospheric GCM

While fully accounting for 3D effects in Global Climate Models (GCMs) appears not realistic at the present time for a variety of reasons such as computational cost and unavailability of 3D cloud structure in the models, incorporation in radiation schemes of subgrid cloud variability described by one-point statistics is now considered feasible and is being actively pursued. This development has gained momentum once it was demonstrated that CPU-intensive spectrally explicit Independent Column Approximation (lCA) can be substituted by stochastic Monte Carlo ICA (McICA) calculations where spectral integration is accomplished in a manner that produces relatively benign random noise. The McICA approach has been implemented in Goddard's GEOS-5 atmospheric GCM as part of the implementation of the RRTMG radiation package. GEOS-5 with McICA and RRTMG can handle horizontally variable clouds which can be set via a cloud generator to arbitrarily overlap within the full spectrum of maximum and random both in terms of cloud fraction and layer condensate distributions. In our presentation we will show radiative and other impacts of the combined horizontal and vertical cloud variability on multi-year simulations of an otherwise untuned GEOS-5 with fixed SSTs. Introducing cloud horizontal heterogeneity without changing the mean amounts of condensate reduces reflected solar and increases thermal radiation to space, but disproportionate changes may increase the radiative imbalance at TOA. The net radiation at TOA can be modulated by allowing the parameters of the generalized overlap and heterogeneity scheme to vary, a dependence whose behavior we will discuss. The sensitivity of the cloud radiative forcing to the parameters of cloud horizontal heterogeneity and comparisons of CERES-derived forcing will be shown.

Lee, D.↗

NASA NTRS1993

Wing-Body Aeroelasticity Using Finite-Difference Fluid/Finite-Element Structural Equations on Parallel Computers

This paper presents a procedure for computing the aeroelasticity of wing-body configurations on multiple-instruction, multiple-data (MIMD) parallel computers. In this procedure, fluids are modeled using Euler equations discretized by a finite difference method, and structures are modeled using finite element equations. The procedure is designed in such a way that each discipline can be developed and maintained independently by using a domain decomposition approach. A parallel integration scheme is used to compute aeroelastic responses by solving the coupled fluid and structural equations concurrently while keeping modularity of each discipline. The present procedure is validated by computing the aeroelastic response of a wing and comparing with experiment. Aeroelastic computations are illustrated for a High Speed Civil Transport type wing-body configuration.

Byun, Chansup↗

NASA NTRS1980

A comparison of the height distributions of solar flare hard X-rays in thick target and thermal models

The height structure of hard X-ray bremsstrahlung emission in solar flares is computed for two different models of bremsstrahlung production: emission from a descending beam of nonthermal electrons, and thermal emission from a coronally confined hot plasma. It is shown how these models give rise to hard X-ray spatial distributions which are distinguishable by current instrumentation, and that, therefore, the models may be distinguished by such spatially resolved hard X-ray measurements.

Emslie, A. G.↗

NASA NTRS1989

SSME LOX post flow analysis/fluid structure interaction. Volume 2: Fluid structure interaction

The progress made in resolving the computational issues associated with modeling high temperature and pressure viscous flows in advanced propulsion systems is documented. An overview of adaptive computational methods for various classes of fluid-structure interaction problems is presented. The key features associated with several approaches are outlined and the advantages/disadvantages of each are summarized. A mathematical formulation is presented for general fluid-structure interaction problems with a moving domain. The two adaptive approaches are discussed used in solving the benchmark problems. The first scheme is a user interactive scheme which is quite versatile and easy to implement but requires an excessive amount of monitoring by the operator and is computationally inefficient. The second method is a new, local remeshing method for handling a general class of fluid-structure interaction problems. This method couples many of the attractive features of other approaches into a computationally efficient and versatile method. The results obtained for two test cases are presented. Results from both the user interactive and local remeshing procedure are described. The current status of the project and future goals to be completed are summarized.

Source record↗

DOE OSTI2020

Computing real time correlation functions on a hybrid classical/quantum computer

Quantum devices may overcome limitations of classical computers in studies of nuclear structure functions and parton Wigner distributions of protons and nuclei. In this talk, we discuss a worldline approach to compute nuclear structure functions in the high energy Regge limit of QCD using a hybrid quantum computer, by expressing the fermion determinant in the QCD path integral as a quantum mechanical path integral over 0 + 1-dimensional fermionic and bosonic world-lines in background gauge fields. Our simplest example of computing the well-known dipole model result for the structure function F 2 in the high energy Regge limit is feasible with NISQ era technology using few qubits and shallow circuits. We note this example can be scaled up in complexity and extended in scope to compute structure functions, scattering amplitudes and other real-time correlation functions in QCD, relevant for example to describe non-equilibrium transport of quarks and gluons in a Quark-Gluon-Plasma.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

NASA NTRS1999

Parallel Aeroelastic Analysis Using ENSAERO and NASTRAN

A high fidelity parallel static structural analysis capability is created and interfaced to the multidisciplinary analysis package ENSAERO-MPI of Ames Research Center. This new module replaced ENSAERO's lower fidelity simple finite element and modal modules. Full aircraft structures may be more accurately modeled using the new finite element capability. Parallel computation is performed by breaking the full structure into multiple substructures. This approach is conceptually similar to ENSAERO's multi-zonal fluid analysis capability. The new substructure code is used to solve the structural finite element equations for each substructure in parallel. NASTRAN/COSMIC is utilized as a front end for this code. Its full library of elements can be used to create an accurate and realistic aircraft mode. It is used to create the stiffness matrices for each sub-structure. The new parallel code then uses an iterative preconditioned conjugate gradient method to solve the global structural equations for the sub-structure boundary nodes. Results are presented for a wing-body configuration.

Eldred, Lloyd B.↗

NASA NTRS1975

Stochastic process approximation for recursive estimation with guaranteed bound on the error covariance

An approach, is proposed for the design of approximate, fixed order, discrete time realizations of stochastic processes from the output covariance over a finite time interval, was proposed. No restrictive assumptions are imposed on the process; it can be nonstationary and lead to a high dimension realization. Classes of fixed order models are defined, having the joint covariance matrix of the combined vector of the outputs in the interval of definition greater or equal than the process covariance; (the difference matrix is nonnegative definite). The design is achieved by minimizing, in one of those classes, a measure of the approximation between the model and the process evaluated by the trace of the difference of the respective covariance matrices. Models belonging to these classes have the notable property that, under the same measurement system and estimator structure, the output estimation error covariance matrix computed on the model is an upper bound of the corresponding covariance on the real process. An application of the approach is illustrated by the modeling of random meteorological wind profiles from the statistical analysis of historical data.

Menga, G.↗

NASA NTRS2003

Numerical Modeling of Nanoelectronic Devices

Nanoelectronic Modeling 3-D (NEMO 3-D) is a computer program for numerical modeling of the electronic structure properties of a semiconductor device that is embodied in a crystal containing as many as 16 million atoms in an arbitrary configuration and that has overall dimensions of the order of tens of nanometers. The underlying mathematical model represents the quantummechanical behavior of the device resolved to the atomistic level of granularity. The system of electrons in the device is represented by a sparse Hamiltonian matrix that contains hundreds of millions of terms. NEMO 3-D solves the matrix equation on a Beowulf-class cluster computer, by use of a parallel-processing matrix vector multiplication algorithm coupled to a Lanczos and/or Rayleigh-Ritz algorithm that solves for eigenvalues. In a recent update of NEMO 3-D, a new strain treatment, parameterized for bulk material properties of GaAs and InAs, was developed for two tight-binding submodels. The utility of the NEMO 3-D was demonstrated in an atomistic analysis of the effects of disorder in alloys and, in particular, in bulk In(x)Ga(l-x)As and in In0.6Ga0.4As quantum dots.

Klimeck, Gerhard↗

NASA NTRSDate not supplied

TPS Certification by Analysis: Model-Driven Characterization of Properties and Failure in Woven Thermal Protection Systems

Woven, ablative thermal protection system (TPS) materials provide a robust option for aggressive (re)entries and thus have been baselined for the upcoming Mars Sample Return (MSR) mission's Earth Entry System (EES). The reliability requirements for MSR-EES necessitate understanding of material property variability, which could be significant given the complex structure and anisotropic nature of properties in TPS weaves, as well as the response to potential impact with micrometeoroids or orbital debris during the EES re-entry. The TPS Certification by Analysis effort within the Entry Systems Modeling project seeks to provide computational models and analyses that support the certification against such material-based risks. For the present talk, focus will be given to the characterization of baseline woven TPS material properties and mechanical failure limits, which entails (1) use of computational techniques (e.g., machine learning) to interpret computed tomography images of the weave to generate representative structural models and (2) application of multiscale material modeling approaches to characterize thermomechanical and failure properties.

thermal protection systems↗

NASA NTRSDate not supplied

TPS Certification by Analysis: Model-Driven Characterization of Properties and Failure in Woven Thermal Protection Systems

Woven, ablative thermal protection system (TPS) materials provide a robust option for aggressive (re)entries and thus have been baselined for the upcoming Mars Sample Return (MSR) mission’s Earth Entry System (EES). The reliability requirements for MSR-EES necessitate understanding of material property variability, which could be significant given the complex structure and anisotropic nature of properties in TPS weaves, as well as the response to potential impact with micrometeoroids or orbital debris during the EES re-entry. The TPS Certification by Analysis effort within the Entry Systems Modeling project seeks to provide computational models and analyses that support the certification against such material-based risks. For the present talk, focus will be given to the characterization of baseline woven TPS material properties and mechanical failure limits, which entails (1) use of computational techniques (e.g., machine learning) to interpret computed tomography images of the weave to generate representative structural models and (2) application of multiscale material modeling approaches to characterize thermomechanical and failure properties.

Justin B. Haskins↗

DOE OSTI2022

Characterization of the atomic-level structure of γ-alumina and (111) Pt/γ-alumina interfaces

The atomic-level structure of platinum/γ-alumina interfaces is characterized in a model system of dense γ-alumina embedded with faceted Pt NPs produced by implantation of platinum ions into sapphire followed by thermal annealing in air at 800 °C. Aberration-corrected scanning transmission electron microscopy (STEM) was used to collect atomic-resolution images, which are compared to STEM image simulations of two experimentally-based bulk models of γ-alumina by Smrčok et al. and Zhou and Snyder. A density functional theory (DFT) based model of (111) interfaces with different chemical terminations (O, Al 1 , Al 2 ) of the γ-alumina developed by Oware Sarfo et al. is also compared to experimental STEM data from Pt/γ-alumina interfaces. Further, the Smrčok γ-alumina model provides a better fit than the Zhou structure to the bulk of the γ-alumina. The oxygen-terminated Oware Sarfo model best fits the experimental data and is a very good model close to the interface. However, the fit of the interface model to the experimental data is poorer beyond the third atomic layer in the γ-alumina. This is attributed to compromises required in the design of the model to limit the cell size and computational time for DFT calculations. Understanding the accuracy and limits of the structural models of γ-alumina and Pt/γ-alumina interfaces is important to further the understanding of the structure/property relationships in this system.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Review of the Effects of Polymer Binder Properties on Microstructure and Irreversible Volume Growth of Plastic Bonded Explosives Formulations

The rational design of effective polymeric binders for the formulation of plastic-bonded explosives (PBX) is challenging due to their inherent compositional complexity. The composites comprise irregularly shaped energetic material (EM) powders coated with low weight fractions of polymer via non-equilibrium processes such as slurry coating. Defects can deleteriously affect PBX stability and performance: nano- to micrometer-scale voids can act as loci for hot spots, lowering deflagration and detonation temperatures in unpredictable ways. Furthermore, some nominally desirable polymer properties are at odds with each other: e. g. good flow characteristics are desirable for coating and adhesion, but mechanical stiffness is needed to prevent deformation and cracking of PBX under mechanical stress. Good binder adhesion is critical, but the best means to predict and measure adhesion in PBX is not obvious. Experimental methods of determining binder adhesion on model surfaces may not capture polymer structural configurations relevant to deposition during coating. Molecular dynamics-based computational models have predicted key observables in PBX formulation, suggesting that they may be powerful tools for binder selection. In this review, primarily recent (~2006 and later) literature on polymeric binders for insensitive HE (IHE) is surveyed. We focus on how binder properties influence observable PBX properties as resistance to irreversible volume growth and void formation in PBX formulations mainly (but not exclusively) featuring 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) as the EM (e. g. PBX 9502, LX-17 and others). Conclusions from these studies yield useful guidelines for choosing HE binder candidates, as well as for the general design of highly-filled polymer composite materials. Finally, studies describing challenges in PBX formulation with the newer and more energetically dense high explosive, LLM-105, will be discussed.

adhesion↗

NASA NTRS1991

The lightcraft project

Rensselaer Polytechnic Institute has been developing a transatmospheric 'Lightcraft' technology which uses beamed laser energy to propel advanced shuttle craft to orbit. In the past several years, Rensselaer students have analyzed the unique combined-cycle Lightcraft engine, designed a small unmanned Lightcraft Technology Demonstrator, and conceptualized larger manned Lightcraft - to name just a few of the interrelated design projects. The 1990-91 class carried out preliminary and detailed design efforts for a one-person 'Mercury' Lightcraft, using computer-aided design and finite-element structural modeling techniques. In addition, they began construction of a 2.6 m-diameter, full-scale engineering prototype mockup. The mockup will be equipped with three robotic legs that 'kneel' for passenger entry and exit. More importantly, the articulated tripod gear is crucial for accurately pointing at, and tracking the laser relay mirrors, a maneuver that must be performed just prior to liftoff. Also accomplished were further design improvements on a 6-inch-diameter Lightcraft model (for testing in RPI's hypersonic tunnel), and new laser propulsion experiments. The resultant experimental data will be used to calibrate Computational Fluid Dynamic (CFD) codes and analytical laser propulsion models that can simulate vehicle/engine flight conditions along a transatmospheric boost trajectory. These efforts will enable the prediction of distributed aerodynamic and thruster loads over the entire full-scale spacecraft.

Messitt, Don G.↗