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At least 307 records · Page 17

The discrete Green's function paradigm for two-way coupled Euler-Lagrange simulation

We outline a methodology for the simulation of particle-laden flows whereby the dispersed and fluid phases are two-way coupled. The drag force which couples fluid and particle momentum depends on the undisturbed fluid velocity at the particle location, and this latter quantity requires modelling. We demonstrate that the undisturbed fluid velocity, in the low particle Reynolds number limit, can be related exactly to the discrete Green's function of the discrete Stokes equations. The method is general in that it can be extended to other partial differential equations which may be associated with particle-laden flows, such as the thermal energy equation or Maxwell's equations. In this work, we demonstrate the method of discrete Green's functions by obtaining these functions for the Navier-Stokes equations at low particle Reynolds number in a two-plane channel geometry. We perform verification at low and finite particle Reynolds number for the case of a point-particle settling under gravity parallel to a plane wall, for different wall normal separations. In comparing to other point-particle schemes the discrete Green's function approach is the most robust at low particle Reynolds number, accurate at all wall-normal separations and is the most accurate in the near wall region at finite Reynolds number. We discuss how the accuracy away from the wall at finite Reynolds number could be improved by appealing to Oseen-like discrete Green's functions. Finally we demonstrate that the discrete Green's function approach can have important implications on statistics of particle-laden turbulent channel flow.

42 ENGINEERING↗

Bi-fidelity variational auto-encoder for uncertainty quantification

Quantifying the uncertainty of quantities of interest (QoIs) from physical systems is a primary objective in model validation. However, achieving this goal entails balancing the need for computational efficiency with the requirement for numerical accuracy. To address this trade-off, we propose a novel bi-fidelity formulation of variational auto-encoders (BF-VAE) designed to estimate the uncertainty associated with a QoI from low-fidelity (LF) and high-fidelity (HF) samples of the QoI. Here, this model allows for the approximation of the statistics of the HF QoI by leveraging information derived from its LF counterpart. Specifically, we design a bi-fidelity auto-regressive model in the latent space which is integrated within the VAE’s probabilistic encoder–decoder structure. An effective algorithm is proposed to maximize the variational lower bound of the HF log-likelihood in the presence of limited HF data, resulting in the synthesis of HF realizations with a reduced computational cost. Additionally, we introduce the concept of the bi-fidelity information bottleneck (BF-IB) to provide an information-theoretic interpretation of the proposed BF-VAE model. Our numerical results demonstrate that the BF-VAE leads to considerably improved accuracy, as compared to a VAE trained using only HF data, when limited HF data is available.

42 ENGINEERING↗

Data Set Analysis to Reduce Uncertainty in Formula Assignments of Ultrahigh Resolution Mass Spectra

Environmental samples contain a vast array of organic compounds with diverse elemental compositions and heteroatom content. Molecular formula assignments of ultrahigh resolution mass spectra (HRMS) hold promise for elucidating the molecular composition of these compounds. However, the need to account for an assortment of heteroatoms increases the uncertainty associated with individual assignments – and ultimately the ecological, biological, and biogeochemical insights gleaned from the assignments. To address this challenge, we introduce a formula assignment strategy that leverages HRMS data sets to improve assignment confidence, filter false assignments, and mitigate bias in assignment routines. The strategy, implemented using CoreMS, first identifies the highest confidence assignment for a recurring ion in a data set by assessing the mass accuracy and isotopologue similarity of all assignments to the ion across the data set. The second component of the strategy examines the consistency of mass errors for an assigned ion throughout a data set and flags formulas with statistically unlikely deviations in mass error. Here, we illustrate the application and utility of the strategy by comparing its results against documented misassignment patterns within a set of oceanographic samples that were measured with 21 T Fourier Transform Ion Cyclotron Resonance Mass Spectrometry. Because the efficacy of our strategy improves with data set size, it is particularly useful for enhancing assignment confidence in large HRMS data sets common in studies of environmental systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

X-ray-imaging spectrometer (XRIS) for studies of residual kinetic energy and low-mode asymmetries in inertial confinement fusion implosions at OMEGA (invited)

A system of x-ray imaging spectrometer (XRIS) has been implemented at the OMEGA Laser Facility and is capable of spatially and spectrally resolving x-ray self-emission from 5 to 40 keV. The system consists of three independent imagers with nearly orthogonal lines of sight for 3D reconstructions of the x-ray emission region. The distinct advantage of the XRIS system is its large dynamic range, which is enabled by the use of tantalum apertures with radii ranging from 50 μm to 1 mm, magnifications of 4 to 35×, and image plates with any filtration level. In addition, XRIS is capable of recording 1–100’s images along a single line of sight, facilitating advanced statistical inference on the detailed structure of the x-ray emitting regions. Properties such as P0 and P2 of an implosion are measured to 1% and 10% precision, respectively. Furthermore, T e can be determined with 5% accuracy.

Adrian, P. J.↗

Spatiotemporal Learning in Power Modules: Wavelet-Enhanced Forecasting of Thermomechanical Degradation

Detecting internal defects in power electronics packages is critical for their performance and reliability, especially under extreme operating conditions, as these defects can lead to catastrophic failure if not properly addressed. Confocal scanning acoustic microscopy (C-SAM) plays a key role in the nondestructive evaluation of bond layer degradation within a power electronics package by detecting defects such as delamination, voids, and cracks. However, accurately quantifying and predicting these defects from C-SAM images remains a significant challenge due to the low noise-to-signal ratio, which typically arises from both imaging process and bond patterns itself. In this paper, we explore machine learning strategies for processing C-SAM images and providing predictive models of defect growth. We use C-SAM images of sintered copper and sintered silver samples, which are obtained under accelerated thermal experiments, as the representative dataset for our study. We investigate the effect of Fourier transforms and wavelet transforms on these datasets to remove high-frequency noise and address noise across multiple scales with histogram equalization to enhance the contrast and improve the visibility of defects. As a result, defect boundaries can be clearly distinguished, enabling more accurate tracking of their growth over time. We then employ different time-series forecasting algorithms on the denoised images to formulate an image-based lifetime prediction model. Statistical models and deep-learning techniques are trained on images obtained in the early stages of thermal shock, and defect growth in the later stages is predicted. Our work serves as a preliminary attempt to improve the accuracy of lifetime prediction models of power electronics packages, which is critical under extreme operating environments.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Realizable hyperuniform and nonhyperuniform particle configurations with targeted spectral functions via effective pair interactions

The capacity to identify realizable many-body configurations associated with targeted functional forms for the pair correlation function $g_2(r)$ or its corresponding structure factor $\textit{S(k)}$ is of great fundamental and practical importance. While there are obvious necessary conditions that a prescribed structure factor at number density ρ must satisfy to be configurationally realizable, sufficient conditions are generally not known due to the infinite degeneracy of configurations with different higher-order correlation functions. A major aim of this paper is to expand our theoretical knowledge of the class of pair correlation functions or structure factors that are realizable by classical disordered ensembles of particle configurations, including exotic “hyperuniform” varieties. We first introduce a theoretical formalism that provides a means to draw classical particle configurations from canonical ensembles with certain pairwise-additive potentials that could correspond to targeted analytical functional forms for the structure factor. This formulation enables us to devise an improved algorithm to construct systematically canonical-ensemble particle configurations with such targeted pair statistics, whenever realizable. As a proof of concept, we test the algorithm by targeting several different structure factors across dimensions that are known to be realizable and one hyperuniform target that is known to be nontrivially unrealizable. Our algorithm succeeds for all realizable targets and appropriately fails for the unrealizable target, demonstrating the accuracy and power of the method to numerically investigate the realizability problem. Subsequently, we also target several families of structure-factor functions that meet the known necessary realizability conditions but are not known to be realizable by disordered hyperuniform point configurations, including $\textit{d}$-dimensional Gaussian structure factors, $\textit{d}$-dimensional generalizations of the two-dimensional one-component plasma (OCP), and the $\textit{d}$-dimensional Fourier duals of the previous OCP cases. Moreover, we also explore unusual nonhyperuniform targets, including “hyposurficial” and “antihyperuniform” examples. In all of these instances, the targeted structure factors are achieved with high accuracy, suggesting that they are indeed realizable by equilibrium configurations with pairwise interactions at positive temperatures. Remarkably, we also show that the structure factor of nonequilibrium perfect glass, specified by two-, three-, and four-body interactions, can also be realized by equilibrium pair interactions at positive temperatures. In this work, our findings lead us to the conjecture that any realizable structure factor corresponding to either a translationally invariant equilibrium or nonequilibrium system can be attained by an equilibrium ensemble involving only effective pair interactions. Our investigation not only broadens our knowledge of analytical functional forms for $g_2(r)$ and $\textit{S(k)}$ associated with disordered point configurations across dimensions but also deepens our understanding of many-body physics. Moreover, our work can be applied to the design of materials with desirable physical properties that can be tuned by their pair statistics.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Contributions of vegetation heterogeneity within tower footprint to CO 2 flux estimations through graph neural network modeling

Net ecosystem exchange of CO 2 (Fc) measured directly by eddy covariance towers is based on various assumptions, including large, flat and homogenous land cover type. In reality, often a tower site is not large enough for flux measurements, and landscapes consist of patches of different land cover types within the flux footprint. In addition, some portions of fluxes are contributed by different cover types when a footprint exceeds the size of the target ecosystem. The contributions of non-dominant patches to Fc are often ignored. Here, in this study, we propose a novel integrated modeling framework that combines random forest (RF) and XGBoost with a residual correction module based on a deep graph convolutional network (DeeperGCN) to simulate Fc for seven flux measurement sites in southwest Michigan. High-resolution remote sensing vegetation indices, soil properties, meteorological variables, and footprint-weighted spatial features were used as model inputs at three spatial resolutions (10 m, 20 m, 30 m), and their importance in predicting Fc with DeeperGCN was assessed. We found that residual correction using DeeperGCN significantly improved prediction accuracy, with the R 2 increasing from 0.9098 to 0.9479 for RF and from 0.9235 to 0.9433 for XGBoost. At site level, the maximum improvement in R 2 reached 0.1617. Paired t-tests confirmed that these improvements were statistically significant (p < 0.05). Among all predictors, leaf area index and incoming shortwave radiation emerged as the dominant drivers of spatial residual variation, followed by precipitation, relative humidity, and selected vegetation indices. The 20 m resolution yielded the best balance between model performance and computational efficiency. In conclusion, our modeling framework effectively captures both spatial heterogeneity and nonlinear interactions, offering a robust solution for spatially explicit flux modeling in structurally diverse ecosystems beyond the study sites.

footprint model↗

Automating galaxy morphology classification using k -nearest neighbours and non-parametric statistics

ABSTRACT Morphology is a fundamental property of any galaxy population. It is a major indicator of the physical processes that drive galaxy evolution and in turn the evolution of the entire Universe. Historically, galaxy images were visually classified by trained experts. However, in the era of big data, more efficient techniques are required. In this work, we present a k-nearest neighbours based approach that utilizes non-parametric morphological quantities to classify galaxy morphology in Sloan Digital Sky Survey images. Most previous studies used only a handful of morphological parameters to identify galaxy types. In contrast, we explore 1023 morphological spaces (defined by up to 10 non-parametric statistics) to find the best combination of morphological parameters. Additionally, while most previous studies broadly classified galaxies into early types and late types or ellipticals, spirals, and irregular galaxies, we classify galaxies into 11 morphological types with an average accuracy of ${\sim} 80\!-\!90 \, {{\rm per\, cent}}$ per T-type. Our method is simple, easy to implement, and is robust to varying sizes and compositions of the training and test samples. Preliminary results on the performance of our technique on deeper images from the Hyper Suprime-Cam Subaru Strategic Survey reveal that an extension of our method to modern surveys with better imaging capabilities might be possible.

Mukundan, Kavya↗

Error Bounds for Dynamical Spectral Estimation

Dynamical spectral estimation is a well-established numerical approach for estimating eigenvalues and eigenfunctions of the Markov transition operator from trajectory data. Although the approach has been widely applied in biomolecular simulations, its error properties remain poorly understood. Here we analyze the error of a dynamical spectral estimation method called “the variational approach to conformational dynamics" (VAC). We bound the approximation error and estimation error for VAC estimates. Our analysis establishes VAC's convergence properties and suggests new strategies for tuning VAC to improve accuracy.

97 MATHEMATICS AND COMPUTING↗

Integrated machine learning-molecular dynamics framework for electrolyte property prediction

Electrochemical stability windows determine the operating range of battery electrolytes, yet accurate prediction remains challenging because stability emerges from statistical ensembles of local solvation environments rather than single ground-state molecular structures. Traditional density functional theory calculations on energy-minimized clusters cannot capture the thermal variations in local coordination environments and geometries that govern decomposition, while SMILES-based machine learning methods lack explicit representation of three-dimensional solvation structure and ion pairing. Here, we introduce a structure-aware machine learning framework that predicts frontier orbital energies (HOMO and LUMO) directly from molecular dynamics-sampled solvation configurations, achieving sub-0.6 eV accuracy at computational costs 3–4 orders of magnitude lower than first-principles methods. Across twelve representative battery electrolytes, we demonstrate that solvent-separated and contact ion pairs exhibit strong size- and local chemistry dependent electronic stability, with variations in coordination shifts of HOMO or LUMO level by 2–3 eV, and that extended solvation structure and partially desolvated environment further modulate stability by up to 3 eV. By encoding the statistical nature of electrochemical failure through ensemble sampling of explicit solvation geometries, our approach enables high-throughput screening and rational design of next-generation battery electrolytes with mechanistic understanding of structure–property relationships.

Energy - Storage↗

Accelerating phase-field-based microstructure evolution predictions via surrogate models trained by machine learning methods

Abstract The phase-field method is a powerful and versatile computational approach for modeling the evolution of microstructures and associated properties for a wide variety of physical, chemical, and biological systems. However, existing high-fidelity phase-field models are inherently computationally expensive, requiring high-performance computing resources and sophisticated numerical integration schemes to achieve a useful degree of accuracy. In this paper, we present a computationally inexpensive, accurate, data-driven surrogate model that directly learns the microstructural evolution of targeted systems by combining phase-field and history-dependent machine-learning techniques. We integrate a statistically representative, low-dimensional description of the microstructure, obtained directly from phase-field simulations, with either a time-series multivariate adaptive regression splines autoregressive algorithm or a long short-term memory neural network. The neural-network-trained surrogate model shows the best performance and accurately predicts the nonlinear microstructure evolution of a two-phase mixture during spinodal decomposition in seconds, without the need for “on-the-fly” solutions of the phase-field equations of motion. We also show that the predictions from our machine-learned surrogate model can be fed directly as an input into a classical high-fidelity phase-field model in order to accelerate the high-fidelity phase-field simulations by leaping in time. Such machine-learned phase-field framework opens a promising path forward to use accelerated phase-field simulations for discovering, understanding, and predicting processing–microstructure–performance relationships.

36 MATERIALS SCIENCE↗

Renormalized site density functional theory

Site density functional theory (SDFT) provides a rigorous framework for statistical mechanics analysis of inhomogeneous molecular liquids. The key defining feature of these systems is the presence of two very distinct interactions scales (intra- and inter-molecular), and as such proper description of both effects is critical to the accuracy of the calculations. Current SDFT applications utilize the same approximation scheme for both interaction motifs, which negatively impacts the results. Dual space methodology, used in this work, alleviates this issue by providing the flexibility of evaluating part of the interactions in traditional field representation. For molecular liquid this translates into retaining density representation for inter-molecular interactions but describing stiff intra-molecular remainder by more appropriate conventional field based methods. This opens the way to decouple analysis of the two interactions scales - the idea which is developed further in this work for the case of homogeneous reference approximation of inter-molecular interactions. We demonstrate that by defining new collective variables, the behavior of the original molecular liquid system at the inter-molecular level can be transformed to resemble that of an effective simple fluid mixture. The latter is linked to intra-molecular scale through renormalized interaction parameters. We illustrate this renormalization procedure for several types of diatomic liquids, showing that this approach cures many of the shortcomings of existing SDFT methods.

Chuev, Gennady N.↗

Fast Extraction and Characterization of Fundamental Frequency Events from a Large PMU Dataset using Big Data Analytics

A novel method for fast extraction of fundamental frequency events (FFE) based on measurements of frequency and rate of change of frequency by Phasor Measurement Units (PMU) is introduced. The method is designed to work with exceptionally large historical PMU datasets. Statistical analysis was used to extract the features and train Random Forest and Catboost classifiers. The method is capable of fast extraction of FFE from a historical dataset containing measurements from hundreds of PMUs captured over multiple years. The reported accuracy of the best algorithm for classification expressed as Area Under the receiver operating Characteristic curve reaches 0.98, which was obtained in out-of-sample evaluations on 109 system-wide events over 2 years observed at 43 PMUs. Then Minimum Volume Enclosing Ellipsoid Algorithm was used to further analyze the events. 93.72% events were correctly characterized, where average duration of the event as seen by the PMU was 9.93 sec.

Baembitov, Rashid↗

A generalized machine learning workflow to visualize mechanical discontinuity

Accurate detection and mapping of mechanical discontinuity in materials has widespread industrial and research applications. Herein, we developed a generalized machine-learning framework for visualizing single mechanical discontinuity embedded in material of any composition, velocity, density, porosity, and size with limited data. The proposed visualization of discontinuity requires accurate estimations of the length, location, and orientation of the embedded discontinuity by processing multipoint wave-transmission measurements. k-Wave simulator is used to create a large dataset of elastic waveforms recorded during multi-point wave-transmission measurements through materials containing single mechanical discontinuity. k-Wave simulator considers the wave attenuation, dispersion, and mode conversion in wave motion. Discrete wavelet transform (DWT) and statistical feature extraction are essential for data preprocessing prior to the data-driven model development. DWT also minimizes the effect of noise. Using hyper-parameter tuning and cross validation, gradient boosting regression can visualize the mechanical discontinuity with an accuracy of 0.85, in terms of coefficient of determination. A double-layered neural network-based regression has better performance with an accuracy of 0.95. Use of convolutional neural network converts the predictive task from a waveform processing to an image processing problem. Convolutional neural network achieved a generalization performance of 0.91. The proposed generalized workflow requires robust simulation of wave propagation, signal processing, feature engineering, and model evaluation. Sensors closest to the source and those located opposite the source are the most significant for the desired visualization. Notably, the sensors closest to the source capture the non-linear associations, whereas the sensor on the border opposite to the source capture the linear associations between the measured waveforms and the properties of the mechanical discontinuity.

42 ENGINEERING↗

Deep learning closure models for large-eddy simulation of flows around bluff bodies

Near-wall flow simulation remains a central challenge in aerodynamics modelling: Reynolds-averaged Navier–Stokes predictions of separated flows are often inaccurate, and large-eddy simulation (LES) can require prohibitively small near-wall mesh sizes. A deep learning (DL) closure model for LES is developed by introducing untrained neural networks into the governing equations and training in situ for incompressible flows around rectangular prisms at moderate Reynolds numbers. The DL-LES models are trained using adjoint partial differential equation (PDE) optimization methods to match, as closely as possible, direct numerical simulation (DNS) data. They are then evaluated out-of-sample – for aspect ratios, Reynolds numbers and bluff-body geometries not included in the training data – and compared with standard LES models. The DL-LES models outperform these models and are able to achieve accurate LES predictions on a relatively coarse mesh (downsampled from the DNS mesh by factors of four or eight in each Cartesian direction). We study the accuracy of the DL-LES model for predicting the drag coefficient, near-wall and far-field mean flow, and resolved Reynolds stress. A crucial challenge is that the LES quantities of interest are the steady-state flow statistics; for example, a time-averaged velocity component $\langle {u}_i\rangle (x) = \lim _{t \rightarrow \infty } ({1}/{t}) \int _0^t u_i(s,x)\, {\rm d}s$ . Calculating the steady-state flow statistics therefore requires simulating the DL-LES equations over a large number of flow times through the domain. It is a non-trivial question whether an unsteady PDE model with a functional form defined by a deep neural network can remain stable and accurate on $t \in [0, \infty )$ , especially when trained over comparatively short time intervals. Our results demonstrate that the DL-LES models are accurate and stable over long time horizons, which enables the estimation of the steady-state mean velocity, fluctuations and drag coefficient of turbulent flows around bluff bodies relevant to aerodynamics applications.

Mechanics↗

Deep potential generation scheme and simulation protocol for the Li 10 GeP 2 S 12 -type superionic conductors

We report solid-state electrolyte materials with superior lithium ionic conductivities are vital to the next-generation Li-ion batteries. Molecular dynamics could provide atomic scale information to understand the diffusion process of Li-ion in these superionic conductor materials. Here, we implement the deep potential generator to set up an efficient protocol to automatically generate interatomic potentials for Li 10 GeP 2 S 12 -type solid-state electrolyte materials (Li 10 GeP 2 S 12 , Li 10 SiP 2 S 12 , and Li 10 SnP 2 S 12 ). The reliability and accuracy of the fast interatomic potentials are validated. With the potentials, we extend the simulation of the diffusion process to a wide temperature range (300 K–1000 K) and systems with large size (~1000 atoms). Important technical aspects such as the statistical error and size effect are carefully investigated, and benchmark tests including the effect of density functional, thermal expansion, and configurational disorder are performed. The computed data that consider these factors agree well with the experimental results, and we find that the three structures show different behaviors with respect to configurational disorder. Our work paves the way for further research on computation screening of solid-state electrolyte materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Bayesian prior construction for uncertainty quantification in first-principles statistical mechanics

First-principles statistical mechanics enables the prediction of thermodynamic and kinetic properties of materials, but is computationally expensive. Many approaches require surrogate models to calculate energies within Monte Carlo or molecular dynamics simulations. Inexpensive surrogates such as cluster expansions enable otherwise intractable calculations by interpolating data from higher accuracy methods, such as Density Functional Theory (DFT). Surrogate models introduce uncertainty into downstream calculations, in addition to any uncertainty inherent to DFT calculations. Bayesian frameworks address this by quantifying uncertainty and incorporating expert knowledge through priors. However, constructing effective priors remains challenging. This work introduces and describes practical strategies for building Bayesian cluster expansions, focusing on basis truncation, hyperparameter selection, and ground state replication. We analyze multiple basis truncation schemes, compare cross-validation to the evidence-approximation for hyperparameter optimization, and provide methods to find and enforce ground-state-preserving models through priors. Additionally, we compare the uncertainties between different approximations to DFT (LDA, PBE, SCAN) against the uncertainty introduced with the use of cluster expansion surrogate models. These approaches are demonstrated on the BCC Li x Mg 1-x and Li x Al 1-x alloys, which are both of interest for solid-state Li batteries. Our results provide guidelines for constructing and utilizing Bayesian cluster expansions, thereby improving the transparency of materials modeling. Furthermore, the approaches and insights developed in this work can be transferred to a wide range of cluster expansion surrogate models, including the atomic cluster expansion and related machine-learned interatomic potential architectures.

Alloy theory↗

Pathways to IEC Standards for Heliostat Design Qualification and Site Acceptance in Central Receiver CSP Applications

This paper surveys the existing landscape of standards relevant to heliostats, identifies their gaps, and proposes a path forward to a comprehensive set of heliostat guidelines, technical specifications, and standards under the framework of International Electrotechnical Commission (IEC) TC 117. Gaps in existing guidelines and standards are surveyed using a three-tiered taxonomy: component-level, heliostat-level, and field-level. At each level, the gap analysis is followed by a proposal for a coordinated path forward on the development of standards. At the component level, advances in the understanding of wind loading should inform a technical specification for drives and structures. Reflectors require consolidation of measurement guidelines into existing standards documents. Communications & controls require technical standards to inform their selection and secure implementation. At the heliostat level, IEC 62817 (solar trackers) adequately characterizes drive systems, structures, and electronics, but requires adaptation to heliostats' use patterns, operating modes, and expected life cycles. IEC 62817 does not address heliostat beam quality and pointing accuracy, but the process for determining both is elaborated in the SolarPACES Guideline for Heliostat Performance Testing. This SolarPACES document requires two main modifications: adaptation to IEC language and inclusion of testing after heliostats which have undergone accelerated weathering and mechanical cycling (to understand performance degradation). At the field level, IEC 62862-4-2 addresses the function and control of heliostat fields but does not cover the statistically rigorous testing of heliostat groups, or field performance factors like security and soiling. The addition of documents under IEC-62862-4 is proposed to address this gap.

beam↗