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At least 217 records · Page 12

Forced Component Estimation Statistical Method Intercomparison Project (ForceSMIP)

Anthropogenic climate change is unfolding rapidly, yet its regional manifestation can be obscured by internal variability. A primary goal of climate science is to identify the externally forced climate response from among the noise of internal variability. Separating the forced response from internal variability can be addressed in climate models by using a large ensemble to average over different possible realizations of internal variability. However, with only one realization of the real world, it is a major challenge to isolate the forced response directly in observations. In the Forced Component Estimation Statistical Method Intercomparison Project (ForceSMIP), contributors used existing and newly developed statistical and machine learning methods to estimate the forced response over 1950–2022 within individual realizations of the climate system. Participants used neural networks, linear inverse models, fingerprinting methods, and low-frequency component analysis, among other approaches. These methods were trained using large ensembles from multiple climate models and then applied to observations. Here, we evaluate method performance within large ensembles and investigate the estimates of the forced response in observations. Our results show that many different types of methods are skillful for estimating the forced response in climate models, though the relative skill of individual methods varies depending on the variable and evaluation metric. Methods with comparable skill in models can give a wide range of estimates of the forced response pattern in observations, illustrating the epistemic uncertainty in forced response estimates. ForceSMIP gives new insights into the forced response in observations, its uncertainty, and methods for its estimation.

Climate attribution↗

Performance of explicit and IMEX MRI multirate methods on complex reactive flow problems within modern parallel adaptive structured grid frameworks

Large-scale multiphysics simulations are computationally challenging due to the coupling of multiple processes with widely disparate time scales. The advent of exascale computing systems exacerbates these challenges since these systems enable ever-increasing size and complexity. In recent years, there has been renewed interest in developing multirate methods as a means to handle the large range of time scales, as these methods may afford greater accuracy and efficiency than more traditional approaches of using implicit-explicit (IMEX) and low-order operator splitting schemes. However, to date there have been few performance studies that compare different classes of multirate integrators on complex application problems. In this work, we study the performance of several newly developed multirate infinitesimal (MRI) methods, implemented in the SUNDIALS solver package, on two reacting flow model problems built on structured mesh frameworks. The first model revisits prior work on a compressible reacting flow problem with complex chemistry that is implemented using BoxLib but where we now include comparisons between a new explicit MRI scheme with the multirate spectral deferred correction (SDC) methods in the original paper. The second problem uses the same complex chemistry as the first problem, combined with a simplified flow model, but runs at a large spatial scale where explicit methods become infeasible due to stability constraints. Two recently developed IMEX MRI multirate methods are tested. These methods rely on advanced features of the AMReX framework on which the model is built, such as multilevel grids and multilevel preconditioners. The results from these two problems show that MRI multirate methods can offer significant performance benefits on complex multiphysics application problems and that these methods may be combined with advanced spatial discretization to compound the advantages of both.

97 MATHEMATICS AND COMPUTING↗

An empirical method for geometric calibration of a photon counting detector-based cone beam CT system

BACKGROUND: Geometric calibration is essential in developing a reliable computed tomography (CT) system. It involves estimating the geometry under which the angular projections are acquired. Geometric calibration of cone beam CTs employing small area detectors, such as currently available photon counting detectors (PCDs), is challenging when using traditional-based methods due to detectors’ limited areas. OBJECTIVE: This study presented an empirical method for the geometric calibration of small area PCD-based cone beam CT systems. METHODS: Unlike the traditional methods, we developed an iterative optimization procedure to determine geometric parameters using the reconstructed images of small metal ball bearings (BBs) embedded in a custom-built phantom. An objective function incorporating the sphericities and symmetries of the embedded BBs was defined to assess performance of the reconstruction algorithm with the given initial estimated set of geometric parameters. The optimal parameter values were those which minimized the objective function. The TIGRE toolbox was employed for fast tomographic reconstruction. To evaluate the proposed method, computer simulations were carried out using various numbers of spheres placed in various locations. Furthermore, efficacy of the method was experimentally assessed using a custom-made benchtop PCD-based cone beam CT. RESULTS: Computer simulations validated the accuracy and reproducibility of the proposed method. The precise estimation of the geometric parameters of the benchtop revealed high-quality imaging in CT reconstruction of a breast phantom. Within the phantom, the cylindrical holes, fibers, and speck groups were imaged in high fidelity. The CNR analysis further revealed the quantitative improvements of the reconstruction performed with the estimated parameters using the proposed method. CONCLUSION: Apart from the computational cost, we concluded that the method was easy to implement and robust.

Instruments & Instrumentation↗

Do We Need a New Sustainability Assessment Method for the Circular Economy? A Critical Literature Review

The goal of the circular economy (CE) is to transition from today's take-make-waste linear pattern of production and consumption to a circular system in which the societal value of products, materials, and resources is maximized over time. Yet circularity in and of itself does not ensure social, economic, and environmental performance (i.e., sustainability). Sustainability of CE strategies needs to be measured against their linear counterparts to identify and avoid strategies that increase circularity yet lead to unintended externalities. The state of the practice in quantitatively comparing sustainability impacts of circular to linear systems is one of experimentation with various extant methods developed in other fields and now applied here. While the proliferation of circularity metrics has received considerable attention, to-date, there is no critical review of the methods and combinations of methods that underlie those metrics and that specifically quantify sustainability impacts of circular strategies. Our critical review herein analyzes identified methods according to six criteria: temporal resolution, scope, data requirements, data granularity, capacity for measuring material efficiency potentials, and sustainability completeness. Results suggest that the industrial ecology and complex systems science fields could prove complementary when assessing the sustainability of the transition to a CE. Both fields include quantitative methods differing primarily with regard to their inclusion of temporal aspects and material efficiency potentials. Moreover, operations research methods such as multiple-criteria decision-making (MCDM) may alleviate the common contradictions which often exist between circularity metrics. This review concludes by suggesting guidelines for selecting quantitative methods most appropriate to a particular research question and making the argument that while there are a variety of existing methods, additional research is needed to combine existing methods and develop a more holistic approach for assessing sustainability impacts of CE strategies.

36 MATERIALS SCIENCE↗

Smoothed boundary method for simulating incompressible flow in complex geometries

Simulating flow through porous media with explicit considerations of complex microstructures is very challenging using conventional sharp-interface methods because of the difficulties in generating meshes conformal to complex geometries. In this work, a diffuse interface embedded boundary method known as the Smoothed Boundary Method (SBM) is utilized to facilitate simulations of fluid dynamics involving complex geometries. In diffuse-interface methods, the geometry is described by a domain parameter. The SBM allows the straightforward reformulation of the time-dependent Navier-Stokes equations in terms of this domain parameter, using only algebraic identities. Thus, enforcing the appropriate boundary conditions at the irregular embedded boundary is greatly simplified. Adaptive mesh refinement is used to increase the accuracy of the diffuse interface method by allowing thinner interfacial thickness to be used in the domain parameter. Here, the SBM-formulated Navier-Stokes equations are solved with the Finite Difference Method on refined mesh systems. Sharp-interface Finite Element Method simulations using the commercial software COMSOL on body-conforming meshes are also provided for comparison. Favorable agreement between the two methods is observed. Since it is no longer necessary for the mesh to conform to the complex geometry, the grid system for the SBM simulations can be generated rapidly and without additional manual interventions, making the entire simulation process more expedient.

36 MATERIALS SCIENCE↗

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↗

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↗

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↗

An improved method for direct incident solar radiation calculation from hourly solar insolation data in building energy simulation

Solar radiation considerably influences the energy consumption of buildings and the power production of building integrated photovoltaic (BIPV) systems. Hourly solar insolation (Wh/m 2 ), represented as the amount of solar irradiance collected on the ground during a 1-h period, is the most common solar radiation data available and widely used in weather files applied in building energy modeling programs (BEMPs). Because the solar beam and position vary over time, the use of hourly insolation data as the input might result in errors in the estimation of the direct incident solar radiation on a particular surface. In this study, methods used in BEMPs for direct incident solar radiation calculations are first analyzed, and an improved method adopting a new algorithm for estimating the solar irradiance is proposed. Furthermore, the algorithm assumes that the solar irradiance changes linearly within a 1-h period and can be estimated based on the solar irradiance at the half clock and slope. The collected direct normal solar irradiance data of 2016 from eight solar radiation stations in China were used to demonstrate the proposed method and evaluate its performance by comparing the results with those from three conventional methods used in BEMPs along with the ground truth measurements. In addition, in this study, factors affecting the accuracy of the calculation results are explored. The results of the estimated direct incident solar radiation show that the proposed method achieves the best accuracy, followed by the methods used in DOE-2, EnergyPlus, and DeST. The proposed method guarantees that the hourly direct solar insolation will remain the same and reflects the variation in the direct solar irradiance across a 1-h time frame. The proposed method can be adopted in BEMPs to improve the accuracy of the solar radiation calculation, thereby improving the accuracy of the simulated building performance and the BIPV production.

14 SOLAR ENERGY↗

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↗

Fully consistent Eulerian Monte Carlo fields method for solving probability density function transport equations in turbulence modeling

The probability density function (PDF) transport equation method is a sophisticated model for the closure of turbulent mixing and turbulent reactive flows. An efficient solution approach for solving the PDF transport equation has been vital for the method to be widely used in applications. The Eulerian Monte Carlo fields (EMCF) method has been developed to solve the PDF transport equation efficiently for decades. A recent work by Wang et al. revealed a serious issue of the EMCF method for not being fully consistent with the PDF transport equation for which the method is designed to solve. This work advances the state of the art by introducing fully consistent EMCF methods for solving the PDF transport equation. The fully consistent EMCF formulations are derived for two different PDF equation forms. The consistency of the EMCF formulations is mathematically confirmed by examining the derived moment transport equations from the EMCF formulations and from the PDF transport equation. The method of manufactured solutions is employed to further verify the consistency and convergence of the different EMCF formulations numerically. The newly introduced EMCF formulations bring the EMCF method to full consistency with the PDF transport equations for the first time.

42 ENGINEERING↗

A method to fuse multiphysics waveforms and improve predictive explosion detection: theory, experiment and performance

Natural and human-made sources of transient energy often emit multiple geophysical signatures that include mechanical and electromagnetic waveforms. We present a constructive method to fuse and evaluate statistics that we derive from such multiphysics waveforms that improves our capability to detect small, near-ground explosions over similar methods that consume single signature waveforms. Our method advances Fisher's Combined Probability Test (Fisher's Method) to operate under both hypotheses of a binary test on noisy data and provide researchers with the density functions required to forecast the ability of Fisher's Method to screen fused explosion signatures from noise. We apply this method against 12 d, multisignature explosion and noise records to show (1) that a fused multiphysics waveform statistic that combines radio, acoustic and seismic waveform data can identify explosions roughly 0.8 magnitude units lower than an acoustic emission, STA/LTA detector for the same detection probability and (2) that we can quantitatively predict how this fused, multiphysics statistic performs with Fisher's Method. Our work thereby offers a baseline method for predictive waveform fusion that supports multiphenomenological explosion monitoring (multiPEM) and is applicable to any binary testing problem in observational geophysics.

58 GEOSCIENCES↗

On-the-fly response function generation method for composite coarse mesh

The hybrid stochastic deterministic transport code COMET, based on the incident response expansion theory, is used to model reactor cores with high fidelity and formidable computational speed. COMET models a reactor core using a library of incident flux response expansion coefficients that are pre computed for all the unique lattice cells (e.g., fuel assemblies, reflector blocks, etc.) in the core. In order to further improve its computational efficiency in pre-calculating the response library a new response function generation method is developed to compute the response functions for the composite coarse meshes made of a smaller set of unique lattices on the fly within the COMET's deterministic transport core sweep. The efficiency is achieved by eliminating a number of unique lattices that can be made up from the reduced set of unique meshes on the fly. The numerical process consists of the following steps. First, the boundary condition on composite coarse mesh boundaries is projected onto the expansion basis to compute the incident flux moments on external surfaces of all the basic (reduced set of unique) coarse meshes. Secondly, the deterministic sweeping solver in COMET is used to converge on the outgoing/incoming flux expansion moments crossing interfaces between the basic coarse meshes. Thirdly, the response functions for the composite coarse meshes are constructed as a superposition on the fly. The new response function generation method was tested on 88 composite coarse meshes consisting of CANDU fuel bundles and moderator blocks. It was found that response functions generated by the new method agree very well with those generated by direct Monte Carlo calculations. The average and maximum relative differences in the surface-to-surface response coefficients computed by the two methods are 0.10% and 0.20%, respectively. Similarly, the average and maximum relative differences in the response fission densities are 0.13% and 0.43%, respectively. These discrepancies are within one standard deviation of the stochastic uncertainties. The new method is five times faster than the original direct Monte Carlo method. The size of the response function library for the new method is five times smaller than that for the original method, leading to significantly less requirement for the computer hard drive space and memory. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Differential methods for assessing sensitivity in biological models

Differential sensitivity analysis is indispensable in fitting parameters, understanding uncertainty, and forecasting the results of both thought and lab experiments. Although there are many methods currently available for performing differential sensitivity analysis of biological models, it can be difficult to determine which method is best suited for a particular model. In this paper, we explain a variety of differential sensitivity methods and assess their value in some typical biological models. First, we explain the mathematical basis for three numerical methods: adjoint sensitivity analysis, complex perturbation sensitivity analysis, and forward mode sensitivity analysis. We then carry out four instructive case studies. (a) The CARRGO model for tumor-immune interaction highlights the additional information that differential sensitivity analysis provides beyond traditional naive sensitivity methods, (b) the deterministic SIR model demonstrates the value of using second-order sensitivity in refining model predictions, (c) the stochastic SIR model shows how differential sensitivity can be attacked in stochastic modeling, and (d) a discrete birth-death-migration model illustrates how the complex perturbation method of differential sensitivity can be generalized to a broader range of biological models. Finally, we compare the speed, accuracy, and ease of use of these methods. We find that forward mode automatic differentiation has the quickest computational time, while the complex perturbation method is the simplest to implement and the most generalizable.

59 BASIC BIOLOGICAL SCIENCES↗

Solving Coupled Cluster Equations by the Newton Krylov Method

We describe using the Newton Krylov method to solve the coupled cluster equation. The method uses a Krylov iterative method to compute the Newton correction to the approximate coupled cluster amplitude. The multiplication of the Jacobian with a vector, which is required in each step of a Krylov iterative method such as the Generalized Minimum Residual (GMRES) method, is carried out through a finite difference approximation, and requires an additional residual evaluation. The overall cost of the method is determined by the sum of the inner Krylov and outer Newton iterations. We discuss the termination criterion used for the inner iteration and show how to apply pre-conditioners to accelerate convergence. We will also examine the use of regularization technique to improve the stability of convergence and compare the method with the widely used direct inversion of iterative subspace (DIIS) methods through numerical examples.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Advances in statistical methods for cancer surveillance research: an age-period-cohort perspective

Background: Analysis of Lexis diagrams (population-based cancer incidence and mortality rates indexed by age group and calendar period) requires specialized statistical methods. However, existing methods have limitations that can now be overcome using new approaches. Methods: We assembled a “toolbox” of novel methods to identify trends and patterns by age group, calendar period, and birth cohort. We evaluated operating characteristics across 152 cancer incidence Lexis diagrams compiled from United States (US) Surveillance, Epidemiology and End Results Program data for 21 leading cancers in men and women in four race and ethnicity groups (the “cancer incidence panel”). Results: Nonparametric singular values adaptive kernel filtration (SIFT) decreased the estimated root mean squared error by 90% across the cancer incidence panel. A novel method for semi-parametric age-period-cohort analysis (SAGE) provided optimally smoothed estimates of age-period-cohort (APC) estimable functions and stabilized estimates of lack-of-fit (LOF). SAGE identified statistically significant birth cohort effects across the entire cancer panel; LOF had little impact. As illustrated for colon cancer, newly developed methods for comparative age-period-cohort analysis can elucidate cancer heterogeneity that would otherwise be difficult or impossible to discern using standard methods. Conclusions: Cancer surveillance researchers can now identify fine-scale temporal signals with unprecedented accuracy and elucidate cancer heterogeneity with unprecedented specificity. Birth cohort effects are ubiquitous modulators of cancer incidence in the US. The novel methods described here can advance cancer surveillance research.

60 APPLIED LIFE SCIENCES↗

The Power Curve Working Group's assessment of wind turbine power performance prediction methods

Wind turbine power production deviates from the reference power curve in real-world atmospheric conditions. Correctly predicting turbine power performance requires models to be validated for a wide range of wind turbines using inflow in different locations. The Share-3 exercise is the most recent intelligence-sharing exercise of the Power Curve Working Group, which aims to advance the modeling of turbine performance. The goal of the exercise is to search for modeling methods that reduce error and uncertainty in power prediction when wind shear and turbulence digress from design conditions. Herein, we analyze data from 55 wind turbine power performance tests from nine contributing organizations with statistical tests to quantify the skills of the prediction-correction methods. We assess the accuracy and precision of four proposed trial methods against the baseline method, which uses the conventional definition of a power curve with wind speed and air density at hub height. The trial methods reduce power-production prediction errors compared to the baseline method at high wind speeds, which contribute heavily to power production; however, the trial methods fail to significantly reduce prediction uncertainty in most meteorological conditions. For the meteorological conditions when a wind turbine produces less than the power its reference power curve suggests, using power deviation matrices leads to more accurate power prediction. We also determine that for more than half of the submissions, the data set has a large influence on the effectiveness of a trial method. Overall, this work affirms the value of data-sharing efforts in advancing power curve modeling and establishes the groundwork for future collaborations.

17 WIND ENERGY↗

A parallel p ‐adaptive discontinuous Galerkin method for the Euler equations with dynamic load‐balancing on tetrahedral grids

Abstract A novel p ‐adaptive discontinuous Galerkin (DG) method has been developed to solve the Euler equations on three‐dimensional tetrahedral grids. Hierarchical orthogonal basis functions are adopted for the DG spatial discretization while a third order TVD Runge‐Kutta method is used for the time integration. A vertex‐based limiter is applied to the numerical solution in order to eliminate oscillations in the high order method. An error indicator constructed from the solution of order and is used to adapt degrees of freedom in each computational element, which remarkably reduces the computational cost while still maintaining an accurate solution. The developed method is implemented with under the Charm++ parallel computing framework. Charm++ is a parallel computing framework that includes various load‐balancing strategies. Implementing the numerical solver under Charm++ system provides us with access to a suite of dynamic load balancing strategies. This can be efficiently used to alleviate the load imbalances created by p ‐adaptation. A number of numerical experiments are performed to demonstrate both the numerical accuracy and parallel performance of the developed p ‐adaptive DG method. It is observed that the unbalanced load distribution caused by the parallel p ‐adaptive DG method can be alleviated by the dynamic load balancing from Charm++ system. Due to this, high performance gain can be achieved. For the testcases studied in the current work, the parallel performance gain ranged from 1.5× to 3.7×. Therefore, the developed p ‐adaptive DG method can significantly reduce the total simulation time in comparison to the standard DG method without p ‐adaptation.

97 MATHEMATICS AND COMPUTING↗