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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 739 records · Page 41
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Multiscale design of nonlinear materials using a Eulerian shape optimization scheme

Motivated by recent advances in manufacturing, the design of materials is the focal point of interest in the material research community. One of the critical challenges in this field is finding optimal material microstructure for a desired macroscopic response. This work presents a computational method for the mesoscale-level design of particulate composites for an optimal macroscale-level response. The method relies on a custom shape optimization scheme to find the extrema of a nonlinear cost function subject to a set of constraints. Three key “modules” constitute the method: multiscale modeling, sensitivity analysis, and optimization. Multiscale modeling relies on a classical homogenization method and a nonlinear NURBS-based generalized finite element scheme to efficiently and accurately compute the structural response of particulate composites using a nonconformal discretization. A three-parameter isotropic damage law is used to model microstructure-level failure. An analytical sensitivity method is developed to compute the derivatives of the cost/constraint functions with respect to the design variables that control the microstructure's geometry. The derivation uncovers subtle but essential new terms contributing to the sensitivity of finite element shape functions and their spatial derivatives. Several structural problems are solved to demonstrate the applicability, performance, and accuracy of the method for the design of particulate composites with a desired macroscopic nonlinear stress-strain response.

42 ENGINEERING↗
DOE OSTI2023

A review on recent machine learning applications for imaging mass spectrometry studies

Imaging mass spectrometry (IMS) is a powerful analytical technique widely used in biology, chemistry, and materials science fields that continue to expand. IMS provides a qualitative compositional analysis and spatial mapping with high chemical specificity. The spatial mapping information can be 2D or 3D depending on the analysis technique employed. Due to the combination of complex mass spectra coupled with spatial information, large high-dimensional datasets (hyperspectral) are often produced. Therefore, the use of automated computational methods for an exploratory analysis is highly beneficial. The fast-paced development of artificial intelligence (AI) and machine learning (ML) tools has received significant attention in recent years. These tools, in principle, can enable the unification of data collection and analysis into a single pipeline to make sampling and analysis decisions on the go. There are various ML approaches that have been applied to IMS data over the last decade. Here, in this review, we discuss recent examples of the common unsupervised (principal component analysis, non-negative matrix factorization, k-means clustering, uniform manifold approximation and projection), supervised (random forest, logistic regression, XGboost, support vector machine), and other methods applied to various IMS datasets in the past five years. The information from this review will be useful for specialists from both IMS and ML fields since it summarizes current and representative studies of computational ML-based exploratory methods for IMS.

47 OTHER INSTRUMENTATION↗
NASA NTRS1989

Method to predict external store carriage loads at transonic speeds

A computational method for prediction of external store carriage loads at transonic speeds is described. The geometric flexibility required for treatment of isolated and underwing, pylon mounted stores is achieved by computing solutions on a five level embedded grid arrangement. A completely automated grid generation procedure facilitates applications. Store modeling capability consists of bodies of revolution with multiple fore and aft fins. A body conforming grid improves the accuracy of the computed store body flow field. A nonlinear finite difference relaxation scheme, developed specifically for modified transonic small disturbance flow equations, enhances numerical stability and accuracy. As a result, more accurate treatment of low aspect ratio, highly swept and tapered wing planforms is possible. A limited supersonic freestream capability is also provided. Pressure, load distribution, force and moment correlation show good agreement for several test cases.

Rosen, Bruce S.↗
NASA NTRS2000

Development and Application of Computational/In Vitro Toxicological Methods for Chemical Hazard Risk Reduction of New Materials for Advanced Weapon Systems

The development of quantitative structure-activity relationship (QSAR) is essential for reducing the chemical hazards of new weapon systems. The current collaboration between HEST (toxicology research and testing), MLPJ (computational chemistry) and PRS (computational chemistry, new propellant synthesis) is focusing R&D efforts on basic research goals that will rapidly transition to useful products for propellant development. Computational methods are being investigated that will assist in forecasting cellular toxicological end-points. Models developed from these chemical structure-toxicity relationships are useful for the prediction of the toxicological endpoints of new related compounds. Research is focusing on the evaluation tools to be used for the discovery of such relationships and the development of models of the mechanisms of action. Combinations of computational chemistry techniques, in vitro toxicity methods, and statistical correlations, will be employed to develop and explore potential predictive relationships; results for series of molecular systems that demonstrate the viability of this approach are reported. A number of hydrazine salts have been synthesized for evaluation. Computational chemistry methods are being used to elucidate the mechanism of action of these salts. Toxicity endpoints such as viability (LDH) and changes in enzyme activity (glutahoione peroxidase and catalase) are being experimentally measured as indicators of cellular damage. Extrapolation from computational/in vitro studies to human toxicity, is the ultimate goal. The product of this program will be a predictive tool to assist in the development of new, less toxic propellants.

Frazier, John M.↗
NASA NTRS1978

Solution of axisymmetric and two-dimensional inviscid flow over blunt bodies by the method of lines

Comparisons with experimental data and the results of other computational methods demonstrated that very accurate solutions can be obtained by using relatively few lines with the method of lines approach. This method is semidiscrete and has relatively low core storage requirements as compared with fully discrete methods since very little data were stored across the shock layer. This feature is very attractive for three dimensional problems because it enables computer storage requirements to be reduced by approximately an order of magnitude. In the present study it was found that nine lines was a practical upper limit for two dimensional and axisymmetric problems. This condition limits application of the method to smooth body geometries where relatively few lines would be adequate to describe changes in the flow variables around the body. Extension of the method to three dimensions was conceptually straightforward; however, three dimensional applications would also be limited to smooth body geometries although not necessarily to total of nine lines.

Hamilton, H. H., II↗
DOE OSTI2024

How Accurate Are Simulations and Experiments for the Lattice Energies of Molecular Crystals?

Molecular crystals play a central role in a wide range of scientific fields, including pharmaceuticals and organic semiconductor devices. However, they are challenging systems to model accurately with computational approaches because of a delicate interplay of intermolecular interactions such as hydrogen bonding and Van der Waals dispersion forces. Here, by exploiting recent algorithmic developments, we report the first set of diffusion Monte Carlo lattice energies for all 23 molecular crystals in the popular and widely used X23 dataset. Comparisons with previous state-of-the-art lattice energy predictions (on a subset of the dataset) and a careful analysis of experimental sublimation enthalpies reveals that high-accuracy computational methods are now at least as reliable as (computationally derived) experiments for the lattice energies of molecular crystals. Overall, this work demonstrates the feasibility of high-level explicitly correlated electronic structure methods for broad benchmarking studies in complex condensed phase systems, and signposts a route towards closer agreement between experiment and simulation. Published by the American Physical Society 2024

Physics↗
NASA NTRS1993

Tomographic methods in flow diagnostics

This report presents a viewpoint of tomography that should be well adapted to currently available optical measurement technology as well as the needs of computational and experimental fluid dynamists. The goals in mind are to record data with the fastest optical array sensors; process the data with the fastest parallel processing technology available for small computers; and generate results for both experimental and theoretical data. An in-depth example treats interferometric data as it might be recorded in an aeronautics test facility, but the results are applicable whenever fluid properties are to be measured or applied from projections of those properties. The paper discusses both computed and neural net calibration tomography. The report also contains an overview of key definitions and computational methods, key references, computational problems such as ill-posedness, artifacts, missing data, and some possible and current research topics.

Decker, Arthur J.↗
NASA NTRS1988

Method to predict external store carriage characteristics at transonic speeds

Development of a computational method for prediction of external store carriage characteristics at transonic speeds is described. The geometric flexibility required for treatment of pylon-mounted stores is achieved by computing finite difference solutions on a five-level embedded grid arrangement. A completely automated grid generation procedure facilitates applications. Store modeling capability consists of bodies of revolution with multiple fore and aft fins. A body-conforming grid improves the accuracy of the computed store body flow field. A nonlinear relaxation scheme developed specifically for modified transonic small disturbance flow equations enhances the method's numerical stability and accuracy. As a result, treatment of lower aspect ratio, more highly swept and tapered wings is possible. A limited supersonic freestream capability is also provided. Pressure, load distribution, and force/moment correlations show good agreement with experimental data for several test cases. A detailed computer program description for the Transonic Store Carriage Loads Prediction (TSCLP) Code is included.

Rosen, Bruce S.↗
NASA NTRS1996

Active Control of Fan Noise: Feasibility Study: Numerical Computation of Acoustic Mode Reflection Coefficients for an Unflanged Cylindrical Duct - Volume 5

A computational method to predict modal reflection coefficients in cylindrical ducts has been developed based on the work of Homicz, Lordi, and Rehm, which uses the Wiener-Hopf method to account for the boundary conditions at the termination of a thin cylindrical pipe. The purpose of this study is to develop a computational routine to predict the reflection coefficients of higher order acoustic modes impinging on the unflanged termination of a cylindrical duct. This effort was conducted wider Task Order 5 of the NASA Lewis LET Program, Active Noise Control of aircraft Engines: Feasibility Study, and will be used as part of the development of an integrated source noise, acoustic propagation, ANC actuator coupling, and control system algorithm simulation. The reflection coefficient prediction will be incorporated into an existing cylindrical duct modal analysis to account for the reflection of modes from the duct termination. This will provide a more accurate, rapid computation design tool for evaluating the effect of reflected waves on active noise control systems mounted in the duct, as well as providing a tool for the design of acoustic treatment in inlet ducts. As an active noise control system design tool, the method can be used preliminary to more accurate but more numerically intensive acoustic propagation models such as finite element methods. The resulting computer program has been shown to give reasonable results, some examples of which are presented. Reliable data to use for comparison is scarce, so complete checkout is difficult, and further checkout is needed over a wider range of system parameters. In future efforts the method will be adapted as a subroutine to the GEAE segmented cylindrical duct modal analysis program.

Kraft, R. E.↗
NASA NTRS1971

Graphical method for analyzing digital computer efficiency

Analysis method utilizes graph-theoretic approach for evaluating computation cost and makes logical distinction between linear graph of a computation and linear graph of a program. It applies equally well to other processes which depend on quatitative edge nomenclature and precedence relationships between edges.

Chan, S. P.↗
NASA NTRS2000

A Validation Summary of the NCC Turbulent Reacting/non-reacting Spray Computations

This pper provides a validation summary of the spray computations performed as a part of the NCC (National Combustion Code) development activity. NCC is being developed with the aim of advancing the current prediction tools used in the design of advanced technology combustors based on the multidimensional computational methods. The solution procedure combines the novelty of the application of the scalar Monte Carlo PDF (Probability Density Function) method to the modeling of turbulent spray flames with the ability to perform the computations on unstructured grids with parallel computing. The calculation procedure was applied to predict the flow properties of three different spray cases. One is a nonswirling unconfined reacting spray, the second is a nonswirling unconfined nonreacting spray, and the third is a confined swirl-stabilized spray flame. The comparisons involving both gas-phase and droplet velocities, droplet size distributions, and gas-phase temperatures show reasonable agreement with the available experimental data. The comparisons involve both the results obtained from the use of the Monte Carlo PDF method as well as those obtained from the conventional computational fluid dynamics (CFD) solution. Detailed comparisons in the case of a reacting nonswirling spray clearly highlight the importance of chemistry/turbulence interactions in the modeling of reacting sprays. The results from the PDF and non-PDF methods were found to be markedly different and the PDF solution is closer to the reported experimental data. The PDF computations predict that most of the combustion occurs in a predominantly diffusion-flame environment. However, the non-PDF solution predicts incorrectly that the combustion occurs in a predominantly vaporization-controlled regime. The Monte Carlo temperature distribution shows that the functional form of the PDF for the temperature fluctuations varies substantially from point to point. The results also bring to the fore some of the deficiencies associated with the use of assumed-shape PDF methods in spray computations.

Raju, M. S.↗
NASA NTRS1992

Aerodynamic design of turbomachinery blading in three-dimensional flow - An application to radial inflow turbines

A computational method, based on a theory for turbomachinery blading design in three-dimensional inviscid flow, is applied to a parametric design study of a radial inflow turbine wheel. As the method requires the specification of swirl distribution, a technique for its smooth generation within the blade region is proposed. Excellent agreements have been obtained between the computed results from this design method and those from direct Euler computations, demonstrating the correspondence and consistency between the two. The computed results indicate the sensitivity of the pressure distribution to a lean in the stacking axis and a minor alteration in the hub/shroud profiles. Analysis based on Navier-Stokes solver shows no breakdown of flow within the designed blade passage and agreement with that from design calculation; thus the flow in the designed turbine rotor closely approximates that of an inviscid one. These calculations illustrate the use of a design method coupled to an analysis tool for establishing guidelines and criteria for designing turbomachinery blading.

Yang, Y. L.↗
DOE OSTI2025

Summary Report Of The FY25 Reactor Physics Verification And Validation Exercises In The Advanced Reactor Technologies - Gas-cooled Reactor Program

Valdiation and verification of numerical tools is critical for ensuring reasonable predictions for design scoping, licensing, and safety analsyis. In this report, two reactor physics verification and validation exercises are presented. The first of these exercises focuses on burnup analysis with data from the Advanced Gas Reactor (AGR) program. Simulations are performed with Monte Carlo N-Particle (MCNP) and are compared with the experimental measurements for the AGR 1 and 2 experiments that utilize both UCO and UO2 fuel. The second exercises utilizes data from the HTR-Proteus experiments to perform reactor physics validation. Specifications of the experimental facility are provdied, along with a demonstration of initial modeling efforts in Serpent for one of the determistic packing experiments. Both cases are part of the Generation-IV international forum (GIF) Very High-Temperature Reactor (VHTR) Computational Methods, Validation, and Benchmarking (CMVB) program, an international collaborative organization dedicated to the verification and validation of High-Temperature Gas-Cooled Reactor (HTGR) analysis. Participation in the CMVB allows the US Department of Energy (DOE) to leverage these existing validation activities to provide extra value through benchmarking activities with other CMVB members.

and Benchmarking (CMVB) program↗
NASA NTRS1971

Implementation of radiation shielding calculation methods. Volume 1: Synopsis of methods and summary of results

The work performed in the following areas is summarized: (1) Analysis of Realistic nuclear-propelled vehicle was analyzed using the Marshall Space Flight Center computer code package. This code package includes one and two dimensional discrete ordinate transport, point kernel, and single scatter techniques, as well as cross section preparation and data processing codes, (2) Techniques were developed to improve the automated data transfer in the coupled computation method of the computer code package and improve the utilization of this code package on the Univac-1108 computer system. (3) The MSFC master data libraries were updated.

Capo, M. A.↗
DOE OSTI2020

Improving Gas Reactor Design with Complex Non-Standard Reaction Mechanisms in a Reactive Flow Model

Fluorinated gases are critical to a number of high-technology industries including semiconductor manufacturing and related processes such as flat panel display, LED, and photovoltaic manufacturing. These fluorinated gases have very high global warming potentials (GWPs) and, unfortunately are chemically very stable, in some cases lasting for thousands of years in the atmosphere. For environmental reasons, it is imperative that the release of these gases be minimized, but existing methods to destroy them requires a significant amount of energy. The goal of this project was to develop a more energy efficient method of destroying these high GWP gases using computational fluid dynamics, but the computational requirements are significant. In this project, we bring together resources available at the national labs, including high-performance computing hardware and modern computational methods, in order to explore an industrially important problem with key environmental and economic impact. In this project, we examined the state-of-the-art models for the physical processes involved, and made subtle changes to arrive at alternative formulations considerably better suited for computation and study. We examined several representative scenarios and developed a set of analyses techniques and tools that could be used to explore the systems in much greater detail. This exploratory project has demonstrated to ALZETA that HPC can indeed provide a unique view into their complex engineering problem - one that is simply inaccessible by any other means. The tools allow us to explore the details of the chemical process, and allow one to construct "what-if" scenarios to address shortcomings of the physical device in its current operating modes. However, as with many sources of completely new information, many new questions are illuminated with this capability. It will take considerable time, effort and experience before we learn to probe the solutions, pose operating scenarios and confirm modifications to the device that lead to real engineering advances.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

High-throughput design of high-performance lightweight high-entropy alloys

Developing affordable and light high-temperature materials alternative to Ni-base superalloys has significantly increased the efforts in designing advanced ferritic superalloys. However, currently developed ferritic superalloys still exhibit low high-temperature strengths, which limits their usage. Here we use a CALPHAD-based high-throughput computational method to design light, strong, and low-cost high-entropy alloys for elevated-temperature applications. Through the high-throughput screening, precipitation-strengthened lightweight high-entropy alloys are discovered from thousands of initial compositions, which exhibit enhanced strengths compared to other counterparts at room and elevated temperatures. The experimental and theoretical understanding of both successful and failed cases in their strengthening mechanisms and order-disorder transitions further improves the accuracy of the thermodynamic database of the discovered alloy system. This study shows that integrating high-throughput screening, multiscale modeling, and experimental validation proves to be efficient and useful in accelerating the discovery of advanced precipitation-strengthened structural materials tuned by the high-entropy alloy concept.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Application of the locally self-consistent embedding approach to the Anderson model with non-uniform random distributions

Highlights: • Typical Medium Theory (TMT) for the Anderson Localization. • Locally Self-Consistent Multiple Scattering Method (LSMS) for Random Disordered Systems. • Linear Scaling Computational Method for Random Disordered Systems. We apply the recently developed embedding scheme for the locally self-consistent method to random disorder electrons systems. The method is based on the locally self-consistent multiple scattering theory and the typical medium theory. The locally self-consistent multiple scattering theory divides a system into many small designated local interaction zones. The subsystem within each local interaction zone is embedded in a self-consistent field from the typical medium theory. This approximation allows the study of random systems with large numbers of sites. We present results for the three dimensional Anderson model with different random disorder potential distributions. Using the typical density of states as an indicator of Anderson localization, we find that the method can capture the localization for commonly studied disorder potentials. These include the uniform distribution, the Gaussian distribution, and even the unbounded Cauchy distribution.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS2001

Development of a Hybrid RANS/LES Method for Turbulent Mixing Layers

Significant research has been underway for several years in NASA Glenn Research Center's nozzle branch to develop advanced computational methods for simulating turbulent flows in exhaust nozzles. The primary efforts of this research have concentrated on improving our ability to calculate the turbulent mixing layers that dominate flows both in the exhaust systems of modern-day aircraft and in those of hypersonic vehicles under development. As part of these efforts, a hybrid numerical method was recently developed to simulate such turbulent mixing layers. The method developed here is intended for configurations in which a dominant structural feature provides an unsteady mechanism to drive the turbulent development in the mixing layer. Interest in Large Eddy Simulation (LES) methods have increased in recent years, but applying an LES method to calculate the wide range of turbulent scales from small eddies in the wall-bounded regions to large eddies in the mixing region is not yet possible with current computers. As a result, the hybrid method developed here uses a Reynolds-averaged Navier-Stokes (RANS) procedure to calculate wall-bounded regions entering a mixing section and uses a LES procedure to calculate the mixing-dominated regions. A numerical technique was developed to enable the use of the hybrid RANS-LES method on stretched, non-Cartesian grids. With this technique, closure for the RANS equations is obtained by using the Cebeci-Smith algebraic turbulence model in conjunction with the wall-function approach of Ota and Goldberg. The LES equations are closed using the Smagorinsky subgrid scale model. Although the function of the Cebeci-Smith model to replace all of the turbulent stresses is quite different from that of the Smagorinsky subgrid model, which only replaces the small subgrid turbulent stresses, both are eddy viscosity models and both are derived at least in part from mixing-length theory. The similar formulation of these two models enables the RANS and LES equations to be solved with a single solution scheme and computational grid. The hybrid RANS-LES method has been applied to a benchmark compressible mixing layer experiment in which two isolated supersonic streams, separated by a splitter plate, provide the flows to a constant-area mixing section. Although the configuration is largely two dimensional in nature, three-dimensional calculations were found to be necessary to enable disturbances to develop in three spatial directions and to transition to turbulence. The flow in the initial part of the mixing section consists of a periodic vortex shedding downstream of the splitter plate trailing edge. This organized vortex shedding then rapidly transitions to a turbulent structure, which is very similar to the flow development observed in the experiments. Although the qualitative nature of the large-scale turbulent development in the entire mixing section is captured well by the LES part of the current hybrid method, further efforts are planned to directly calculate a greater portion of the turbulence spectrum and to limit the subgrid scale modeling to only the very small scales. This will be accomplished by the use of higher accuracy solution schemes and more powerful computers, measured both in speed and memory capabilities.

Georgiadis, Nicholas J.↗