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At least 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Leveraging a Neural Network-Enhanced Reproducing Kernel Particle Method for Multiphysics Degradation Modeling of Energy Storage Materials

Energy storage materials exhibit strong electro-chemo-mechanical coupling and highly anisotropic material properties, contributing to the formation and propagation of micro-cracking during charge/discharge cycling and resulting in reduced performance and service life. A coupled electro-chemo-mechanical reproducing kernel particle method (RKPM) formulation has been developed to analyze this system. With microstructural images supplied by the National Renewable Energy Laboratory (NREL), pixel-based model construction by RKPM is used to represent the complex material microstructures that dictate the coupled physics of these systems. Traditional electro-chemo-mechanical models rely on mesh-based finite element methods, which can lead to difficulties in meshing such complex geometries and capturing crack propagation due to mesh dependency. Here, a neural network-enhanced reproducing kernel particle method (NN-RKPM) [1, 2] is introduced to effectively model damage and crack propagation in the material microstructures; the location, orientation, and solution transition near a localization are automatically captured by superimposed block-level NN optimizations. This NN enrichment approach allows for effective modeling of localizations via a fixed background discretization, relieving tedious efforts for adaptive refinement in traditional mesh-based methods. Applications to the heterogeneous microstructures of Li-ion battery cathodes will be presented to demonstrate the effectiveness of the proposed methods. NN-RKPM is additionally used to inform how crack opening and closure in turn affect the coupled chemical equations and material microstructure. Reference: [1] Baek, J., Chen, J. S., Susuki, K., "Neural Network enhanced Reproducing Kernel Particle Method for Modeling Localizations," International Journal for Numerical Methods in Engineering, Vol. 123, pp 4422-4454, https://doi.org/10.1002/nme.7040, 2022. [2] Baek, J., Chen, J. S., "A Neural Network-Based Enrichment of Reproducing Kernel Approximation for Modeling Brittle Fracture", Computer Methods in Applied Mechanics and Engineering Vol. 410, 116590, 2024.

degradation↗
DOE OSTI2025

A Fundamentally New Coupled Approach to Contact Mechanics via the Dirichlet‐Neumann Schwarz Alternating Method

Contact phenomena are crucial for understanding the behavior of mechanical systems. However, existing computational approaches for simulating mechanical contact often face numerical challenges, such as inaccurate physical predictions, energy conservation errors, and unwanted oscillations. Here, we introduce an alternative technique for simulating dynamic contact based on the non‐overlapping Schwarz alternating method, originally developed for domain decomposition. In multibody contact scenarios, this method treats each body as a separate, non‐overlapping domain and prevents interpenetration using an alternating Dirichlet–Neumann iterative process. This approach has a strong theoretical foundation, eliminates the need for contact constraints, and offers flexibility, making it ideal for multiscale and multiphysics applications. We conducted a numerical comparison between the Schwarz method and traditional methods, such as the Lagrange multiplier and penalty methods, focusing on a benchmark impact problem. Our results indicate that the Schwarz alternating method outperforms traditional methods in several key areas: it provides more accurate predictions for various measurable quantities and demonstrates exceptional energy conservation capabilities. To address unwanted oscillations in contact velocities and forces, we explored various algorithms and stabilization techniques, ultimately opting for the naïve‐stabilized Newmark scheme for its simplicity and effectiveness. Additionally, we validated the efficiency of the Schwarz method in a three‐dimensional impact problem, highlighting its inherent capacity to accommodate different mesh topologies, time‐integration schemes, and time steps for each interacting body.

Schwarz alternating method↗
DOE OSTI2025

A Green’s function fast multipole method for computation of micromechanical fields in heterogeneous materials

Computation of micromechanical fields in heterogeneous materials is usually performed using either the finite element method or the Green’s function method based on FFTs. The finite element method allows for accurate discretization and for non-periodic boundary conditions but is computationally expensive. On the other hand, the FFT-based method is computationally efficient but requires discretization on a regular grid of hexahedral voxels. In this paper, a Green’s function method allowing for accurate discretization using tetrahedral elements and for non-periodic boundary conditions is proposed. The convolution is computed using the fast multipole method, which provides good accuracy even for low-order expansion due to the fast decay of interactions between elements. The proposed Green’s function fast multipole method is verified by comparison with analytical and FFT-based solutions. Furthermore, the computational time is analyzed and compared to the FFT-based method for non-periodic convolution. Finally, effective properties of an elastic polycrystalline microstructure containing thin intergranular cracks are computed and analyzed.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Solving high-dimensional partial integral differential equations: The finite expression method

Partial integro-differential equations (PIDEs) have broad applications in the sciences, from electro-magnetism to options pricing. Here, in this paper, we introduce a new finite expression method (FEX) to solve PIDEs. This approach builds upon the original FEX and its inherent advantages with new advances: 1) A novel method of parameter grouping is proposed to reduce the number of coefficients in high-dimensional function approximation; 2) A Taylor series approximation method is implemented to significantly improve the computational efficiency and accuracy of the evaluation of the integral terms of PIDEs. The new FEX based method, denoted FEX-PG to indicate the addition of the parameter grouping (PG) step to the algorithm, provides both high accuracy and interpretable numerical solutions, with the outcome being an explicit equation that facilitates intuitive understanding of the underlying solution structures. These features are often absent in traditional methods, such as finite element methods (FEM) and finite difference methods, as well as in deep learning-based approaches. To benchmark our method against recent advances, we apply the new FEX-PG to solve benchmark PIDEs in the literature. In high-dimensional settings, FEX-PG exhibits strong and robust performance, achieving relative errors on the order of single precision machine epsilon, significantly outperforming existing approaches based on neural networks.

Combinatorial optimization↗
NASA NTRS2021

A New Method for Predicting Turbulent Flow Reattachment Location: Application of Stratford Criterion for Reattaching Flows

A new method for predicting turbulent flow reattachment location has been developed. The method predicts the reattachment location using the surface static pressure distribution and requires only a single empirical parameter. The method is based on the well-known Stratford’s flow separation criterion, which results from an approximate solution to the equations of motion within the boundary layer. Because of the large pressure rise, the original Stratford separation criterion is not valid for reattaching flows. In order to apply the Stratford criterion for reattaching flows, the reference location was moved to the pressure drop conditions instead of pressure rise conditions. In addition, the pressure distribution was scaled using a technique that was originally introduced for supersonic base flows. A new empirical parameter was also obtained for the modified Stratford criterion. The method has been tested for 30 different separated flow configurations from the literature. The variety of test cases include subsonic flows, transonic flows, 2D flows, and axisymmetric flows, with experimental as well as high resolution numerical simulation results. The flow reattachment predictions with the new method agree very well with the reported data. The error is less than 5% and typically about 2%. The new method is an extremely simple and a quick way of finding the reattachment location. Given the complexities of the existing experimental techniques for finding the reattachment location, the method easily and quickly provides the flow reattachment location, which could be used to estimate the physical extent of separation bubbles, as a performance index for flow control methods, or to assess the predictive capability of turbulence models.

Flow reattachment location↗
DOE OSTI2026

Physicochemical and Performance Characterization of Six Commercial Organic Solvent Nanofiltration Membranes

This work introduces a novel, gradient-free metamaterial design method based on Gaussian process regression to represent the density field of a unit cell. The dimension of the design space is determined by the covariance matrix dimension in the Gaussian process regression. We propose compressing this matrix using an autoencoder, enabling the decoder to generate the density field and effectively reduce the originally large design space to a lower-dimensional subspace. In this compressed space, we employ an active learning method, Bayesian Adaptive Direct Search (BADS), for efficient exploration of the design space. We demonstrate that for simple 2D designs aimed at maximizing unit cell stiffness, our method yields results comparable to those of standard topology optimization. Furthermore, we extend our approach to various mechanical problems, from linear elasticity to hyperelastic large deformation and elasto-plasticity under finite deformation, to 3D metamaterial design. This illustrates the method’s versatility and effectiveness across a range of applications.

Wu, Haoran↗
DOE OSTI2025

Clumping index estimation with 30°-tilted cameras in row crops: Evaluation of methods and segment size effects

The clumping index (CI) quantifies the spatial distribution of foliage elements and is essential for accurately estimating the plant area index (PAI), canopy radiative transfer, and photosynthesis. Traditionally, the finite-length averaging method (LX), the gap size distribution method (CC), and a combined approach of CC and LX (CLX) have been applied to instruments like TRAC and digital hemispherical photography to estimate CI. However, a comprehensive evaluation of these methods in row crops remains limited, especially regarding the influence of segment size on CI. Meanwhile, digital cameras offer a cost-effective and user-friendly solution for canopy measurements in row crops, yet their application in this context remains underexplored. In this study, we employed a new approach using a 30°-tilted digital camera to estimate CI in corn and soybean fields, applying the LX, CC, and CLX methods. We systematically assessed the performance of these three methods by combining field measurements in real-world fields with simulations using the LESS 3D radiative transfer model. Our results showed that CLX applied to the whole image and 45° segment offered accurate estimation of CI (bias within ±0.1, RMSE < 0.2) and PAI (bias within ±0.4, RMSE < 1) in real-world fields and LESS simulations. The accuracy of the LX method was highly sensitive to segment size, with the best performance observed at the 15° segment (PAI bias within ±0.4). In contrast, the CC method remained stable across different segment sizes, and its performance was generally comparable to that of LX, except at the 15° segment. Across view zenith angles, CI derived from CC generally showed a continuous increase, while those from LX and CLX followed a rising trend at small zenith angles but began to decline at 68°, likely due to an increasing proportion of no-gap segments. Seasonally, LX tended to show decreasing CI during early growth stages but increased as the canopy matured, whereas CC and CLX showed gradually increasing CI before plateauing at peak PAI. The 30°-tilted camera effectively captured CI variations across different angles and growth stages, making it a practical and robust instrument for row crop canopy structure analysis. Furthermore, applying these CI methods to digital cameras offers a low-cost and accessible CI estimation alternative, improving canopy structure monitoring accuracy in row crops.

30°-tilted camera↗
DOE OSTI2025

Advanced Method Optimization with Categorical and Constrained Continuous Parameters

Traditional approaches to analytical method optimization (e.g., univariate and “guess-and-check”) can be time-consuming, costly, and often fail to identify true optima within the parameter space. Previous work defined and implemented a generalized technique for method optimization for continuous method parameters, but a knowledge gap remains for the incorporation of categorical variables into these advanced method optimization schemes. This work presents and validates a generalized optimization approach that incorporates both continuous and categorical variables while also utilizing a multivariate, multiobjective optimization scheme with Karush–Kuhn–Tucker conditions to bound the optimization space to solutions within the physical limitations of the parameter space. Method optimization from a case study using GC–MS for the analysis of 11 analytical standards with objectives to minimize peak width and maximize peak height resulted in a 3 orders of magnitude improvement in the average peak height and a 2 orders of magnitude improvement in the average peak width compared to the least optimal (but reasonable) instrumental parameters utilized in this study. This approach to optimization allows for a customizable method optimization in which users can include both continuous and categorical variables to achieve objectives specific to their analytical goals. This approach significantly reduces the labor and cost associated with traditional method development approaches and can be applied in a variety of scientific fields across a range of laboratory techniques (e.g., instrument method development, sample preparation, and extraction techniques).

Amorphous materials↗
DOE OSTI2024

A New Galerkin Quadrature Method Not Requiring a Matrix Inverse

We derive a new Galerkin quadrature (GQ) method for S 𝑛 calculations that differs from the two methods preceding it in that a matrix inverse for an 𝑁 𝑑 × 𝑁 𝑑 matrix, where 𝑁𝑑 is the number of directions in the quadrature set, is no longer required. Galerkin quadrature methods are designed for calculations with highly anisotropic scattering. Such methods are not simply special angular quadratures but also are methods for representing the S 𝑛 scattering source that offers several advantages relative to the standard scattering source representation when highly truncated Legendre cross-section expansions must be used. Galerkin quadrature methods are also useful when the scattering is moderately anisotropic, but the quadrature being used is not sufficiently accurate for the order of the scattering source expansion that is required. Furthermore, we derive the new method and present computational results showing that its performance for two challenging problems is comparable to those of the two GQ methods that preceded it.

Galerkin quadrature↗
DOE OSTI2026

Validating and Comparing Energy Estimation Methods at Water Resource Recovery Facilities

Water resource recovery facilities play a crucial role in the water-energy nexus, consuming a substantial amount of energy in the United States. Growing treatment volumes and more stringent water quality standards are expected to increase the amount of energy needed to treat wastewater, but accurately estimating energy consumption and potential remains challenging due to variability in scale, treatment methods, and effluent treatment standards. In this study, we used publicly available data to evaluate the accuracy of methods for estimating energy consumption and generation, then quantified uncertainty based on key factors like flow rate, treatment level, and geographic location. To validate methods, we estimated energy consumption and generation at the facility-level, then compared estimates to self-reported data from utilities in major U.S. cities. We found that process models of treatment trains under best practice configurations were accurate relative to other methods for estimating electricity use, total energy use, and electricity generation from biogas utilization, and less complex methods based on effluent treatment level and prime movers also performed well for estimating electricity consumption and generation, respectively. Applying the evaluated methods to a national inventory of treatment facilities, we estimate that annual energy consumption ranged from 56.3 x 10^3 to 82.5 x 10^3 TJ in 2012 and 83.6 x 10^3 to 127 x 10^3 TJ in 2042. Our results indicate that not all estimation methods are suited for every use case, so we recommend that researchers and practitioners select an estimation method based on data availability and desired computational intensity.

Hodson, Abigayle↗
DOE OSTI2025

A Comparison of Machine Learning Methods of Association Tested on Dense Nodal Arrays

The association of phase picks to form events is one of the fundamental components of seismology. Large and dense sensor networks, such as >1000 geophone arrays (and distributed acoustic sensing), offer unique challenges in association due to the vast numbers of observations and high likelihood of errant picks. In addition, the large number of stations can greatly increase the time it takes to perform the association. For this reason, machine learning (ML) methods might provide a more optimal method of association for such networks. In this work, we examine how well ML methods (e.g., Gaussian mixture model association, PhaseLink, and Graph Earthquake Neural Interpretation Engine) can incorporate dense seismic arrays into regional networks and how well they handle the increasing numbers of stations. Here, we test their capabilities on two dense seismic deployments, one within Rock Valley Nevada (52 nodes and a 9-station sparse local network), and the LArge-n Seismic Survey in Oklahoma dense nodal array (>1800 vertical-component geophones). Processing data from these two different styles of dense seismic deployments allows testing of how the ML algorithms can merge array data with a broader regional network, how they deal with poorly picked phases, and how they handle anthropogenic noise. We compare the ML-associated bulletins to those obtained using the Rapid Earthquake Association and Location algorithm, a more traditional method of association. We find that there are very small differences in results between the methods for small networks (<100 stations) with low pick rates. For large networks (>1000), there are enough errant picks that some of the ML methods start to create false events out of noise. We also find that the ML methods vary in computation time significantly but are all faster than the traditional method tested here.

58 GEOSCIENCES↗
DOE OSTI2025

Chelation ion chromatography as an automated, and cost-effective analytical technique for REE determination: method development and applications

Rare earth elements (REEs), as critical minerals, have important uses in modern energy and technologies, yet are vulnerable to potential supply chain disruptions. To establish domestic REE supply chain, efficient REE detection methods for resource characterization and mineral processing will be needed to accelerate innovations for domestic REE recovery. This study developed a rapid, novel, and cost-effective for REE detection method using ion chromatography (IC) for aqueous samples. Various REE-targeted eluent gradients and post-column agent compositions were tested on the chelation ion chromatography (CIC) with UV-vis detector for optimal separation and quantification of REEs within approximately 20 min. The single-channel pump to deliver the post-column solution to UV-vis detector was replaced with a 4-channel gradient pump, to increase operation and maintenance efficiencies. After method optimization, resulting calibration curves for more than ten REEs achieved high coefficients of determination (R2>0.999) and low relatively standard deviations (below 3.24%), demonstrating sub-ppm level detection limits (0.0897 to 0.1149 mg/L). The reliability of the CIC method was validated through comparison with inductively coupled plasma mass spectrometry (ICP-MS), showing strong agreement in REE recovery from certified standards. The impact of metal ions and salts on REE recovery using CIC was also systematically investigated. CIC consistently exhibited reliable performance in the presence of salt solutions such as NaCl and Na₂SO₄ (up to 10,000 mg/L). Our study also found the presence of high concentrations of Al ions (at 10,000 mg/L) significantly influenced REE determination, and elevated concentrations of Ca ions affected the recovery of specific REEs, including La, Ce, and Pr. The CIC method was further tested on REE-containing eluents from solvent extraction tests out of fly ash leachates. REE detection from these real processing fluids were reported to achieve 90% to 100% recovery rate from our IC method, compared to ICP-MS results. This study underscores the potential of CIC as a reliable and efficient alternative for REE determination in complex matrices. It also highlights the importance of minimizing select interfering metal ions in solutions to ensure accurate results. The REE CIC method presents a promising, low-maintenance, salt-tolerant, and cost-effective alternative to traditional analytical methods for REE analysis.

detection of rare earth elements (REE)↗
NASA NTRS1972

Numerical method for the solution of large systems of differential equations of the boundary layer type

A numerical method for the solution of large systems of nonlinear differential equations of the boundary-layer type is described. The method is a modification of the technique for satisfying asymptotic boundary conditions. The present method employs inverse interpolation instead of the Newton method to adjust the initial conditions of the related initial-value problem. This eliminates the so-called perturbation equations. The elimination of the perturbation equations not only reduces the user's preliminary work in the application of the method, but also reduces the number of time-consuming initial-value problems to be numerically solved at each iteration. For further ease of application, the solution of the overdetermined system for the unknown initial conditions is obtained automatically by applying Golub's linear least-squares algorithm. The relative ease of application of the proposed numerical method increases directly as the order of the differential-equation system increases. Hence, the method is especially attractive for the solution of large-order systems. After the method is described, it is applied to a fifth-order problem from boundary-layer theory.

Green, M. J.↗
NASA NTRS1972

Numerical methods for solving the Boltzmann equation (a review)

The methods are reviewed which are utilized in principal attempts to obtain the numerical solution or modeling of the Boltzmann equation over a broad range of Knudsen numbers. The primary methods considered are the Monte Carlo and the discrete velocities methods. The conculsions drawn from the analysis include the following: (1) The Monte Carlo methods are not well suited in the area of small Knudsen numbers. (2) Among the Monte Carlo methods, the Bird method appears to be the most attractive, since it is more directly related to the Boltzmann equation. (3) The deterministic methods, which include the discrete ordinate technique, offer great possibilities but require exceedingly large computer times. (4) The use of approximating equations in combination with the discrete velocities method will possibly improve computation time and reduce the required memory volume.

Limar, Y. F.↗
NASA NTRS1977

A critical study of higher-order numerical methods for solving the boundary-layer equations

A fourth-order box method is presented for calculating numerical solutions to parabolic, partial differential equations in two variables or ordinary differential equations. The method is the natural extension of the second-order Keller Box Scheme to fourth order and is demonstrated with application to the incompressible, laminar and turbulent boundary-layer equations. The efficiency of the present method is compared with other two-point and three-point higher-order methods; namely, the Keller Box Scheme with Richardson extrapolation, the method of deferred corrections, and the three-point spline methods. For equivalent accuracy, numerical results show the present method to be more efficient than the other higher-order methods for both laminar and turbulent flows.

Wornom, S. F.↗
NASA NTRS1979

Identification evaluation methods

Methods for airplane parameter estimation, the equation error method, output error method, and two advanced methods are presented and their basic properties described. The advanced methods include the maximum likelihood and extended Kalman filter method. For a better understanding of the estimation techniques a first-order scalar differential equation is used as a model of the system under test. Application of the methods to a general multivariable linear system is briefly outlined. A note on the parameter estimation in the frequency domain is also presented. Numerical examples along with the comparison of results from various methods are given.

Klein, V.↗
NASA NTRS1980

Comparison of methods for prediction of transition by stability analysis

The paper compares several methods of transition prediction of linear stability analysis. The spectral stability analysis code SALLY is used to analyze flows over laminar flow control wings. It is shown that transition prediction by the envelope method and a new modified wave packet method are comparable in reliability, but that the envelope method is more efficient computationally. This is based on the results which show that the wave packet method provides N factors which are at best as consistent as those of the envelope method; since the wave packet method is at least 3 times as expensive as the envelope method, the latter is recommended for engineering design calculations.

Malik, M. R.↗
NASA NTRS1983

Assessment of NASA and RAE viscous-inviscid interaction methods for predicting transonic flow over nozzle afterbodies

The Langley Research Center of the National Aeronautics and Space Administration and the Royal Aircraft Establishment have undertaken a cooperative program to conduct an assessment of their patched viscous-inviscid interaction methods for predicting the transonic flow over nozzle afterbodies. The assessment was made by comparing the predictions of the two methods with experimental pressure distributions and boattail pressure drag for several convergent circular-arc nozzle configurations. Comparisons of the predictions of the two methods with the experimental data showed that both methods provided good predictions of the flow characteristics of nozzles with attached boundary layer flow. The RAE method also provided reasonable predictions of the pressure distributions and drag for the nozzles investigated that had separated boundary layers. The NASA method provided good predictions of the pressure distribution on separated flow nozzles that had relatively thin boundary layers. However, the NASA method was in poor agreement with experiment for separated nozzles with thick boundary layers due primarily to deficiencies in the method used to predict the separation location.

Putnam, L. E.↗