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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 613 records · Page 34
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Airfoil Computational Fluid Dynamics - 9k shapes, 2 AoA's

This dataset contains aerodynamic quantities - including flow field values (momentum, energy, and vorticity) and summary values (coefficients of lift, drag, and momentum) - for 8,996 airfoil shapes, computed using the HAM2D CFD (computational fluid dynamics) model. The airfoil shapes were designed using the separable shape tensor parameterization that encodes two-dimensional shapes as elements of the Grassmann manifold. This data-driven approach learns two independent spaces of parameter from a collection of sample airfoils. The first captures large-scale, linear perturbations, and the second defines small-scale, higher-order perturbations. For this data, we used the G2Aero database of over 19,000 airfoil shapes to learn a parameter space that captured a wide array of shape characteristics. We fixed the linear deformations to be the mean over the database and sampled new shapes over a four-dimensional parameter space of higher-order perturbation. This sampling approaches allows for isolated analysis of non-linear airfoil shape deformations while holding other aspects (e.g., airfoil thickness) approximately constant. The aerodynamic quantities for the generated airfoil were obtained using the HAM2D code, which is a finite-volume Reynolds-averaged Navier-Stokes (RANS) flow solver. We employ a fifth-order WENO scheme for spatial reconstruction with Roe's flux difference scheme for inviscid flux and second-order central differencing for viscous flux. A preconditioned GMRES method is applied for implicit integration. The Spalart-Allmaras 1-eq turbulence model is used for the turbulence closure, and the Medida-Baeder 2-eq transition model is applied to account for the effects of laminar turbulent transition. The airfoil grid is generated with a total of 400 points on the airfoil surface, the initial wall-normal spacing of y+ = 1, and an outer boundary located at 300 chord lengths away from the wall. The CFD simulations are performed at a freestream Mach number of 0.1, Reynolds number of 9M, and at two angles of attack, 4 deg. and 12 deg. The simulations were performed using the Bridges-2 system at the Pittsburgh Supercomputing Center in February 2023 as part of the INTEGRATE project funded by the Advanced Research Projects Agency - Energy in the U.S. Department of Energy. The data was collected, reformatted, and preprocessed for this OEDI submission in July 2023 under the Foundational AI for Wind Energy project funded by the U.S. Department of Energy Wind Energy Technologies Office. This dataset is intended to serve as a benchmark against which new artificial intelligence (AI) or machine learning (ML) tools may be tested. Baseline AI/ML methods for analyzing this dataset have been implemented, and a link to their repository containing those models has been provided. The .h5 data file structure can be found in the GitHub Repository resource under explore_airfoil_9k_data.ipynb.

9k↗
DOE OSTI2018

Establishing Outcrop Time Series at Various Depths in a Nonlinear Soil Column: An Iterative Approach

Seismic soil-structure interaction (SSI) analysis of nuclear facilities is an important consideration during design and retrofit. SSI tools used in the nuclear industry are currently based on an equivalent linear approach. Procedures for developing input ground motion for equivalent linear approaches are well established. However, the procedures for establishing input ground motion for Nonlinear Soil-Structure Interaction (NLSSI) analysis of nuclear facilities is not well established. A collaborative research group at Idaho National Laboratory (INL) has recently developed analytical methods and numerical tools for using NLSSI analysis for nuclear facility seismic calculations. NLSSI analysis for a nuclear facility allows for calculation of seismic wave motion through a near field soil domain using either, (1) vertically propagating shear and compressive waves, which is the current industry practice, or (2) a three-dimensional non-vertical wave field. This paper presents an iterative procedure for establishing outcrop motion at a depth in the soil column for NLSSI analysis that uses vertically propagating shear waves. The approach presented in this paper starts with a known ground motion at the surface, deconvolves to a depth, and then convolves the obtained motion up to a different desired location of input for the NLSSI model. To demonstrate the validity of the approach a finite element soil column, that is representative of a nuclear facility site in the US, is used to produce compatible outcrop seismic time series for reduced nonlinear soil mesh depths. The developed approach for reducing the nonlinear soil column model depth is a two-step iterative method; 1) the first step is establishing an outcrop time series at the lowest depth considered that produces the top-of-soil response spectrum of an actual recorded ground motion, and 2) the second step is providing compatible outcrop time series at a shallower depth based on the information from the first step. The comparison of the 5% damped response spectrum from the resulting acceleration time series based on the iterated outcrop motions and the original acceleration time series are conducted. The study showed that the proposed iterative approach produced comparable results within 1% range of the original recorded time series results when sufficient iterations were performed.

58 GEOSCIENCES↗
DOE OSTI2019

Elastic Modulus Estimation for Copper Syntactic Foams Reinforced with Iron Hollow Spheres of Different Wall Thicknesses

The present study estimates the effect on Young’s modulus of the percentage and thickness of iron hollow spheres reinforcing copper syntactic foams. The resulting materials were modeled by inserting hollow spheres in a random arrangement, using a combination of Discrete Element Method (DEM) for generating the sphere location coordinates and Finite Element Analysis (FEA). Estimations for syntactic foams were compared to those obtained for conventional copper foams with the same porosity. Results showed that the elastic modulus of both syntactic and conventional foams drops significantly as the percentage of spheres or porosity increases. Furthermore, the increase in the wall thickness of the iron hollow spheres leads to significant rises in the Young’s modulus. Depending on the desired mechanical properties, the outcomes presented in this work could be used for selecting the kind of foam (syntactic or conventional) and predesign some characteristics such as porosity or thickness of the spheres or pores.

36 MATERIALS SCIENCE↗
DOE OSTI2023

ALESQP: An Augmented Lagrangian Equality-Constrained SQP Method for Optimization with General Constraints

Here we present a new algorithm for infinite-dimensional optimization with general constraints, called ALESQP. In short, ALESQP is an augmented Lagrangian method that penalizes inequality constraints and solves equality-constrained nonlinear optimization subproblems at every iteration. The subproblems are solved using a matrix-free trust-region sequential quadratic programming (SQP) method that takes advantage of iterative, i.e., inexact linear solvers, and is suitable for large-scale applications. A key feature of ALESQP is a constraint decomposition strategy that allows it to exploit problem-specific variable scalings and inner products. We analyze convergence of ALESQP under different assumptions. We show that strong accumulation points are stationary. Consequently, in finite dimensions ALESQP converges to a stationary point. In infinite dimensions we establish that weak accumulation points are feasible in many practical situations. Under additional assumptions we show that weak accumulation points are stationary. We present several infinite-dimensional examples where ALESQP shows remarkable discretization-independent performance in all of its iterative components, requiring a modest number of iterations to meet constraint tolerances at the level of machine precision. Also, we demonstrate a fully matrix-free solution of an infinite-dimensional problem with nonlinear inequality constraints.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Quantum fluctuations in dense plasma simulations

Molecular dynamics (MD) simulations are a powerful tool for modeling warm and hot dense matter. Density functional theory (DFT) MD simulations are often preferred in dense plasmas in order to accurately model quantum electronic structure. However, DFT-MD simulations neglect interaction effects due to fluctuations in excited states. In this work, we present an MD approach that uses excited state method pseudoatoms to run dense plasma simulations with many different core-electron configurations at classical MD speeds. We also allow for transitions between different configurations in our simulations and find that these fluctuations are especially important for highly excited states. Our results suggest that finite configuration lifetimes that are comparable to the inverse ion plasma frequency need to be accounted for in order to accurately model ion distributions in dense plasma simulations. We also demonstrate that excited state fluctuations have a direct impact on ion plasma microfields, generate different plasma microfields for different excitation levels, and thereby induce absorption–emission line shape asymmetries even in steady-state plasmas.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Self-Organized Stress Distributions in Polycrystalline Materials [Dissertation]

Understanding stress distributions in solid materials is complicated by the fact that most materials are polycrystalline in nature, with each crystal having an elastically anisotropic reaction to force. This study is to gain a better understanding on how external forces placed on a polycrystal are related to internal reactions within and between the grains. The hypothesis is that the stress distribution in porous to fully dense materials are self-organized based on strong contacts between and within the individual grains created by force chains. Force chains, commonly known in loaded granular materials, and could be the phenomenon that connect micro to macro deformation. Scale bridging measurements conducted through Raman spectroscopy, Atomic Force Microscopy, and Digital Image Correlation will be used to create stress maps, modulus maps, and elastic strain maps across a variety of geological and pharmaceutical polycrystals. When possible, the resulting maps will be compared to current homogenization schemes and a full field models. Finite element modeling will be used to assess whether the patterning seen in the experimental map is a reasonable approximation based on the orientation data of the samples used. A minimum of three publications is projected to be accomplished focusing each on a different method to experimentally test and analyze stress distributions.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Theoretical realization of three-dimensional nanolattice structure fabrication based on high-order waveguide-mode interference and sample rotation

A theoretical method of using high-order waveguide-mode interference combined with sample rotation is proposed to fabricate different kinds of three-dimensional nanolattice structures. The lithography sample is assisted by an asymmetric metal-cladding dielectric waveguide structure. High-order waveguide modes can be excited in the photoresist layer by both transverse magnetic and transverse electric polarized light. By utilizing multiple exposures of high-order waveguide-mode interference combined with sample-rotation, various three-dimensional nanolattice structures can be obtained. The resulting optical field distributions are simulated using the finite element method in this study, and sample rotation is expressed by coordinate matrix transformation. As examples, the three-dimensional optical field distributions resulting from fifth-order waveguide-mode interference were simulated with 90° and 60° sample rotations and multiple exposures. The results show that a quasi-cuboid structure with a simple tetragonal arrangement and a quasi-hexagonal structure with a hexagonal close-packed lattice can be obtained. Moreover, the numerical simulation results revealed that the shapes, sizes, arrangements, and periods of the structures can be controlled by the rotation method, photoresist thickness, waveguide modes used for exposure, and so on.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2022

An extrapolation method to remove spurious stress concentration in micromechanical analyses of composites using pixel-based meshes

It is easier to generate a finite element mesh of complicated geometries with voxel-based meshes compared to conformal meshes. However, the local stresses in voxel-based meshes are higher owing to artificial stress concentration caused due to jagged lines that approximate a curve. Here, we propose a method that accounts for this anomaly which would lead to accurate prediction of maximum von Mises stress in voxel-based meshes. The method is based on the variation of reciprocal of stresses and associated numerical gradient. The prediction of the proposed method is compared against the results of a conformal mesh by considering four two-dimensional example problems. The accuracy of the proposed method is verified using different mesh densities, material properties, and integration schemes. The proposed method was also implemented on a conformal mesh to verify that it filters out just the spurious stress concentration and not the realistic stress concentration.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Measurement of grain boundary strength of Inconel X-750 superalloy using in-situ micro-tensile testing techniques in FIB/SEM system

Grain boundaries (GBs), known as two-dimensional defects, are omnipresent in polycrystalline metallic alloys and thus influence a wide range of mechanical properties under different environmental conditions like irradiation and corrosion. Therefore, quantifying the strength of individual GBs is critical for understanding the degradation of mechanical properties of materials under different conditions. In this study we developed an efficient approach for the fabrication of micro-tensile specimens with a GB almost perpendicular to the tensile direction, which is expected to advance the development of individual GB tensile testing at micro or nanoscale in a wide scope of materials. Further, an in-situ cantilever micro-tensile testing method was developed and used to quantify the strength of a Σ3 GB in Inconel X-750 with the combination of finite element modeling. The average ultimate tensile strength (UTS) of a non-irradiated Σ3 GB is estimated at around 1.4 GPa, comparable to that of a neutron-irradiated Σ3 GB with a dose of ~1.5 dpa (1.3 GPa). Moreover, the in-situ push-to-pull micro-tensile testing technique developed in this work provides valuable insights into the high-angle GB deformation and fracture behavior. This method generates qualitatively similar ductility behavior before and after neutron irradiation as the bulk material testing. However, the ductility and UTS values obtained from this method are different from bulk measurements due to vastly different specimen dimensions.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Assessment of Calibration Approaches for the Stress Relaxation Test

Advanced manufacturing technologies are enabling the next generation of superalloys for extreme temperatures, pressures, and longevity. There is a need for Accelerated Creep Test (ACT) methods to reduce the time needed to implement new creep resistant superalloys. Without the development of ACTs, the qualification of new superalloys using conventional creep tests can take 11+ years corresponding to the 100,000-hour service life of long-lived turbomachinery components. A refined stress relaxation test (SRT) is introduced to succeed real-time conventional creep tests (CCTs). The stress relaxation test generates extensive stress versus creep-strain-rate data within a single specimen. Since the specimen is held below the elastic limit and relatively little creep deformation has occurred, several SRTs at different temperatures can be performed using a single specimen. To obtain data, specimens are rapidly loaded in force-control to just below the elastic limit. The specimen is switched to displacement-control and held at a fixed displacement while stress relaxation occurs. This generates a stress versus time curve that must be converted into stress versus creep-strain-rate. The stress versus creep-strain-rate curves are utilized to calculate creep activation energy and produce a creep-strain-rate master curve. The objective of this study is to determine the best calibration approach for SRT: regression of stress, regression of creep strain, and the finite difference of creep strain. It is recommended that the differentiation be applied; however, finite difference applied to the raw data produces inconsistent calculations of the creep-strain-rate. In this study, a MATLAB algorithm is written to evaluate all three calibration options where, stress and creep deformation are regressed into natural logarithm functions. The resulting creep-strain-rate curves are compared to determine the most reliable and consistent method. Analyzing and evaluating the results the regression of stress and regression or creep strain calibration methods prove to provide accurate results. These methods will help replace CCTs by conducting less expensive ACTs, while increasing the overall efficiency of the development of new materials.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Pursuing sources of heterogeneity in modeling clustered population

Abstract Researchers often have to deal with heterogeneous population with mixed regression relationships, increasingly so in the era of data explosion. In such problems, when there are many candidate predictors, it is not only of interest to identify the predictors that are associated with the outcome, but also to distinguish the true sources of heterogeneity , that is, to identify the predictors that have different effects among the clusters and thus are the true contributors to the formation of the clusters. We clarify the concepts of the source of heterogeneity that account for potential scale differences of the clusters and propose a regularized finite mixture effects regression to achieve heterogeneity pursuit and feature selection simultaneously. We develop an efficient algorithm and show that our approach can achieve both estimation and selection consistency. Simulation studies further demonstrate the effectiveness of our method under various practical scenarios. Three applications are presented, namely, an imaging genetics study for linking genetic factors and brain neuroimaging traits in Alzheimer's disease, a public health study for exploring the association between suicide risk among adolescents and their school district characteristics, and a sport analytics study for understanding how the salary levels of baseball players are associated with their performance and contractual status.

Li, Yan↗
DOE OSTI2022

Expedited Real Time Processing for the NETL HYPER Cyber-Physical System (Final Report)

The primary objective of the proposed project was to provide the National Energy Technology Laboratory’s Hybrid Performance (Hyper) Facility the needed numerical methods algorithm(s), software development and implementation support to enact real time cyber-physical systems (CPSs) that simulate process dynamics on the order of five milliseconds or smaller. The proposed paths forward comprised three distinct approaches to hasten transient simulations. They fell under the numerical methods categorical options of: 1) optimizing key parameters within the facility’s pre-existing real time processing scheme; 2) introducing an “informed” processing approach wherein a priori computations expedite real time attempts; and 3) implementing alternatives to the employed explicit-implicit blended finite difference (spatio-temporal) approach. Each of these three classes were proposed independently as options for improvement, yet in some cases one class of approach could have complemented another.

20 FOSSIL-FUELED POWER PLANTS↗
DOE OSTI2024

Advanced multimaterial shape optimization methods as applied to advanced manufacturing of wind turbine generators

Abstract Currently, many utility‐scale wind turbine generator original equipment manufacturers are dependent on imported rare earth permanent magnets, which are susceptible to market risks from cost instability. To lower the production costs of these generators and stay competitive in the market, several small wind manufacturers are pursuing continuous improvements to both generator design and manufacturing. However, traditional design and manufacturing methods have yielded marginal improvements in wind power performance. This work presents novel methods to redesign a baseline 15‐kW wind turbine generator with reduced rare‐earth permanent magnets by leveraging cutting‐edge three‐dimensional (3D) printed polymer‐bonded permanent magnets and steel. Symmetric, asymmetric, and multimaterial‐magnet parametrization methods are introduced for shape optimization. We extend the symmetric and asymmetric methods to the back iron in the stator to further investigate the impact and opportunities for performance improvements with lesser active materials. We employ a design‐of‐experiments approach with parametric computer‐aided design for shape generation and evaluate different designs by magneto‐thermal modeling and finite‐element analysis. We use adaptive sampling technique to identify better performing designs with lesser magnet mass, higher efficiency, and lower cogging torque when compared with the baseline generator. Asymmetric pole designs resulted in a magnet mass in the range of 4.77–5.37 kg, which was 27%–35% lighter than the baseline generator, suggesting that a new design freedom exists that can be enabled by advanced manufacturing, such as 3D printing. Shaping the back iron in the stator resulted in material savings in electrical steel of up to 14.62 kg, which was 20% lighter than the baseline stator. We conducted a structural analysis to evaluate an optimized asymmetric rotor design from the point of view of mechanical integrity and air‐gap stiffness. The magnetically optimal shape profile was shown as having a positive impact on the radial stiffness, and an optimal solution was discovered to reduce the structural mass by nearly 30 kg, which was 29% lighter than the baseline.

17 WIND ENERGY↗
DOE OSTI2018

Numerical solutions of FitzHugh–Nagumo equation by exact finite-difference and NSFD schemes

In this paper, numerical solution of the FitzHugh–Nagumo (FN) equation is presented based on the nonstandard finite-difference (NSFD) scheme. At first, two exact finite-difference schemes for FN equation are obtained. Moreover, two NSFD schemes are presented for this equation. The positivity, boundedness, and local truncation error of the schemes are discussed. The numerical results obtained by the NSFD schemes are compared with the exact solution and some available methods, to verify the accuracy and efficiency of the NSFD schemes.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Optimal surface-tension isotropy in the Rothman-Keller color-gradient lattice Boltzmann method for multiphase flow

The Rothman-Keller color-gradient (CG) lattice Boltzmann method is a popular method to simulate two-phase flow because of its ability to deal with fluids with large viscosity contrasts and a wide range of interfacial tensions. Here, two fluids are labeled red and blue, and the gradient in the color difference is used to compute the effect of interfacial tension. It is well known that finite-difference errors in the color-gradient calculation lead to anisotropy of interfacial tension and errors such as spurious currents. Here, we investigate the accuracy of the CG calculation for interfaces between fluids with several radii of curvature and find that the standard CG calculations lead to significant inaccuracy. Specifically, we observe significant anisotropy of the color gradient of order 7% for high curvature of an interface such as when a pinchout occurs. We derive a second order accurate color gradient and find that the diagonal nearest neighbors can be weighted differently than in the usual color-gradient calculation such that anisotropy is minimized to a fraction of a percent. The optimal weights that minimize anisotropy for the smallest radius of curvature interface are found to be w = (0.298, 0.284, 0.275) for diagonal nearest neighbors for the cases of the interface smoothing parameter β = (0.5, 0.7, 0.99), somewhat higher than the w = 0.25 value derived by Leclaire et al. [Leclaire, Reggio, and Trepanier, Computers and Fluids 48, 98 (2011)] based on obtaining isotropic errors to second order. We find that use of these optimal w values yields over a factor of 10 decrease in anisotropy and over a factor of 30 decrease in mean anisotropy relative to using the standard w = 1 value. And we find a factor of about 2 decrease in the anisotropic error and up to factor 15 decrease in mean anisotropic error relative to the choice of w = 0.25 for small radius of curvature interfaces. The improved CG calculations will allow the method to be more reliably applied to studies of phenomenology and pore scale processes such as viscous and capillary fingering, and droplet formation where surface-tension isotropy of narrow fingers and small droplets plays a crucial role in correctly capturing phenomenology. We present an example illustrating how different phenomena can be captured using the improved color-gradient method. Namely, we present simulations of a wetting fluid invading a fluid filled pipe where the viscosity ratio of fluids is unity in which droplets form at the transition to fingering using the improved CG calculations that are not captured using the standard CG calculations. We present an explanation of why this is so which relates to anisotropy of the surface tension, which inhibits the pinchouts needed to form droplets.

58 GEOSCIENCES↗
DOE OSTI2017

An algebraic multigrid method for Q 2 - Q 1 mixed discretizations of the Navier-Stokes equations: AMG for Q 2 - Q 1 discretization

Algebraic multigrid (AMG) preconditioners are considered for discretized systems of partial differential equations (PDEs) where unknowns associated with different physical quantities are not necessarily colocated at mesh points. Specifically, we investigate a Q 2 -Q 1 mixed finite element discretization of the incompressible Navier–Stokes equations where the number of velocity nodes is much greater than the number of pressure nodes. Consequently, some velocity degrees of freedom (DOFs) are defined at spatial locations where there are no corresponding pressure DOFs. Thus, AMG approaches leveraging this colocated structure are not applicable. This article instead proposes an automatic AMG coarsening that mimics certain pressure/velocity DOF relationships of the Q 2 -Q 1 discretization. The main idea is to first automatically define coarse pressures in a somewhat standard AMG fashion and then to carefully (but automatically) choose coarse velocity unknowns so that the spatial location relationship between pressure and velocity DOFs resembles that on the finest grid. To define coefficients within the intergrid transfers, an energy minimization AMG (EMIN-AMG) is utilized. EMIN-AMG is not tied to specific coarsening schemes and grid transfer sparsity patterns, and so it is applicable to the proposed coarsening. Numerical results highlighting solver performance are given on Stokes and incompressible Navier–Stokes problems.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Performance portable ice-sheet modeling with MALI

High-resolution simulations of polar ice sheets play a crucial role in the ongoing effort to develop more accurate and reliable Earth system models for probabilistic sea-level projections. These simulations often require a massive amount of memory and computation from large supercomputing clusters to provide sufficient accuracy and resolution; therefore, it has become essential to ensure performance on these platforms. Many of today’s supercomputers contain a diverse set of computing architectures and require specific programming interfaces in order to obtain optimal efficiency. In an effort to avoid architecture-specific programming and maintain productivity across platforms, the ice-sheet modeling code known as MPAS-Albany Land Ice (MALI) uses high-level abstractions to integrate Trilinos libraries and the Kokkos programming model for performance portable code across a variety of different architectures. In this article, we analyze the performance portable features of MALI via a performance analysis on current CPU-based and GPU-based supercomputers. The analysis highlights not only the performance portable improvements made in finite element assembly and multigrid preconditioning within MALI with speedups between 1.26 and 1.82x across CPU and GPU architectures but also identifies the need to further improve performance in software coupling and preconditioning on GPUs. We perform a weak scalability study and show that simulations on GPU-based machines perform 1.24–1.92x faster when utilizing the GPUs. The best performance is found in finite element assembly, which achieved a speedup of up to 8.65x and a weak scaling efficiency of 82.6% with GPUs. We additionally describe an automated performance testing framework developed for this code base using a changepoint detection method. The framework is used to make actionable decisions about performance within MALI. We provide several concrete examples of scenarios in which the framework has identified performance regressions, improvements, and algorithm differences over the course of 2 years of development.

54 ENVIRONMENTAL SCIENCES↗