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At least 253 records · Page 14

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DOE OSTI2022

Efficient hybrid explicit-implicit learning for multiscale problems

Splitting method is a powerful method to handle application problems by splitting physics, scales, domain, and so on. Many splitting algorithms have been designed for efficient temporal discretization. Here, in this paper, our goal is to use temporal splitting concepts in designing machine learning algorithms and, at the same time, help splitting algorithms by incorporating data and speeding them up. We propose a machine learning assisted splitting scheme which improves the efficiency of the scheme meanwhile preserves the accuracy. We consider a recently introduced multiscale splitting algorithms, where the multiscale problem is solved on a coarse grid. To approximate the dynamics, only a few degrees of freedom are solved implicitly, while others explicitly. This splitting concept allows identifying degrees of freedom that need implicit treatment. In this paper, we use this splitting concept in machine learning and propose several strategies. First, the implicit part of the solution can be learned as it is more difficult to solve, while the explicit part can be computed. This provides a speed-up and data incorporation for splitting approaches. Secondly, one can design a hybrid neural network architecture because handling explicit parts requires much fewer communications among neurons and can be done efficiently. Thirdly, one can solve the coarse grid component via PDEs or other approximation methods and construct simpler neural networks for the explicit part of the solutions. We discuss these options and implement one of them by interpreting it as a machine translation task. This interpretation of the splitting scheme successfully enables us using the Transformer since it can perform model reduction for multiple time series and learn the connection between them. We also find that the splitting scheme is a great platform to predict the coarse solution with insufficient information of the target model: the target problem is partially given and we need to solve it through a known problem which approximates the target. Our machine learning model can incorporate and encode the given information from two different problems and then solve the target problems. We conduct four numerical examples and the results show that our method is stable and accurate.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2026

Multiscale characterization of phase change materials for building thermal energy storage applications

Phase change materials (PCMs) store and release large amounts of thermal energy because of their high latent energy storage capacity. However, long-term cyclic stability, supercooling and performance-scalability are some of the major challenges for their use in building thermal energy storage (TES) applications. Here, in this study, we present a comprehensive multiscale characterization of two commercially available organic PCMs, Puretemp 18 and Puretemp 23. At the microscale, differential scanning calorimetry (DSC) was used to characterize phase change temperature, specific heat, and latent heat. At the mesoscale, a heat flow meter apparatus (HFMA), following the ASTM C1784 standard, was employed to measure the phase change temperature, specific heat, and latent heat properties. A comparative analysis of latent heat as a function of temperature was conducted by integrating the DSC and HFMA results. At the macroscale, the thermal performance and cyclic stability of the TES system was evaluated using Puretemp 23. The TES system consisted of a finned tube heat exchanger with a storage volume of 0.0189 m 3 (5 gal), which represents a compact, real-world TES solution suitable for building energy storage. The results showed consistent thermal stability of the PCM over 200 cycles, and the supercooling temperature remained within 0.2 °C, which was not detected in smaller-scale characterization methods. Additionally, the macroscale testing methodology of the PCM revealed that the TES is able to charge and discharge stored latent energy within 2 h under a temperature differential of 16.67 °C measured between the inlet water temperature and the phase transition temperature of the PCM. The proposed multiscale PCM characterization method provides a systematic basis for comparing important thermal storage properties while also investigating the scalability, reliability and integration challenges in large scale TES applications.

Latent heat↗

DOE OSTI2025

Establishing a process-structure-property-performance framework for SLS additive manufacturing through integrated multiscale modeling

This study presents a comprehensive suite of high-fidelity computational models that integrate multiscale and multiphysics simulations to capture the full Selective Laser Sintering (SLS) additive manufacturing process—from initial melting and solidification to mechanical response under external loads. Process simulations are linked with mechanical analysis through Representative Volume Elements (RVEs), establishing a process-structure–property-performance framework. The interaction between laser light and polyamide 12 (PA12) powder is modeled, accounting for laser characteristics and the optical, thermal, and geometrical properties of the powder. The heat source is incorporated into a heat transfer model, coupled with crystallization kinetics and densification models to predict material density and crystallinity. The porosity distribution from the densification model and crystallinity interpolated from experimental data are used to construct the RVEs. A multi-mechanism constitutive model is then calibrated using mechanical tests to predict the stress–strain response. Simulation results show good agreement with experimental data in terms of porosity, crystallinity, and mechanical performance when sufficient laser power (62 W or higher) is used. This research supports the inverse design of 3D-printed structures by introducing a high-fidelity framework that combines multiscale and multiphysics modeling with experimental calibration for predictive and performance-driven additive manufacturing.

SLS↗

DOE OSTI2025

Machine learning-enabled multiscale modeling of mechanical deformation of aluminum and Al-SiC nanocomposites

A machine learning-enabled multiscale framework is developed for modeling the mechanical response of both pure metal and nanoparticle-reinforced metal matrix nanocomposites (MMNCs). Using aluminum–silicon carbide (Al-SiC) as an example MMNC, atomistic simulations reveal three distinct deformation mechanisms (i.e., defect-free, dislocation-based, and interface separation) governed by the interfaces between the Al matrix and SiC nanoparticles. As compared with single crystal Al, the lattice undergoes a more abrupt failure once the dislocation network becomes extensive and void nucleation initiates, whereas in Al-SiC, nanoparticle interfaces enable a more gradual progression of damage. These mechanisms are captured through a combined classification-regression neural network surrogate model that bridges atomic-scale insights with continuum-scale finite element analysis. Machine learning-enabled multiscale modeling of pure Al accurately predicted strain localization and confirmed by in-situ scanning electron microscopic tensile testing on perforated Al specimens. This study underscores the promise of integrating physics-informed machine learning with hierarchical modeling to capture the interface dominated phenomena and guide the design of advanced MMNCs.

Al-SiC↗

DOE OSTI2023

Stochastic multiscale modeling for quantifying statistical and model errors with application to composite materials

This paper provides a coherent and efficient computational framework for stochastic multiscale analysis of material systems in the presence of parametric uncertainties and modeling errors. Uncertainty in those model parameters that are not deduced as upscaled quantities is attributed to an uncertainty “germ”. While such parameters can appear at any scale, they are predominant at the finest analysis scale. Additional uncertainties stemming from statistical estimation, attributed to lack of data and model error, are associated with each submodel contributing to the multiscale system. Here, a robust and efficient framework based on a generalized extended polynomial chaos expansion (gEPCE) is proposed to simultaneously propagate all these uncertainties in order to provide a probabilistic representation of specific quantities of interest (QoI). We characterize the full probability distribution of the QoI and the uncertainty in the failure probability pertaining to its tails. By combining gEPCE with kernel density estimation (KDE) and directional derivatives, we construct sensitivity measures that connect these statistical metrics of QoI to the various sources of uncertainty to assess their individual and combined impacts. An illustrative problem featuring three-point bending of a composite beam is investigated to demonstrate the presented approach.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Spatial Optimization of Multiscale Biorefinery Deployment for a Diversified Bioeconomy in the United States

Strategic biorefinery siting is critical for a diversified bioeconomy, yet industry, policy, and research often focus on either large-scale biofuel plants or smaller-scale specialty bioproduct facilities, with limited coordination across scales. We address this gap by modeling biorefinery deployment spanning a 28-fold difference in capacity. We developed an open-source, spatially explicit framework integrating techno-economic analysis with logistics and refinery cost surrogate models to evaluate multiscale miscanthus-derived biorefineries across the rainfed U.S. for the production of ethanol, succinic acid, lactic acid, potassium sorbate, and acrylic acid. Overall costs change little as feedstock density increases, while transport distances decrease by ∼30 to 67% (∼100 km) and siting flexibility improves. Specifically, a 5-fold feedstock density increase (2% to 10% of suitable land) reduces minimum selling prices by <10% (e.g., 0.27 USD·gal –1 for ethanol). This limited economic sensitivity suggests dense planting is not required for competitive deployment, particularly for smaller-scale facilities. Representing collection areas as irregular rather than circular expands the feasible space under low-density scenarios. While large-scale refineries anchor regional supply chains, smaller facilities retain spatial flexibility even when large refineries are established. These findings highlight the importance of spatial representation and multiscale coordination for robust, regionally tailored biomanufacturing networks to advance renewable carbon integration without extensive land conversion.

biorefinery siting↗

DOE OSTI2020

Advances in Multiscale Modeling of Lignocellulosic Biomass

Applications and associated processing technologies of lignocellulosic biomass are becoming more important as we endeavor to meet societal demand for fuels, chemicals, and materials from renewable resources. Meanwhile, the rapidly expanding availability and capabilities of high-performance computing present an unprecedented opportunity to accelerate development of technologies surrounding lignocellulose utilization. In order to realize this potential, suitable modeling frameworks must be constructed that effectively capture the multiscale complexity and tremendous variety exhibited by lignocellulosic materials. In our assessment of previous endeavors towards this goal, several important shortcomings have been identified: (1) the lack of multiscale integration strategies that capture emergent properties and behaviors spanning different length scales, and (2) the inability of many modeling approaches to effectively capture the variability and diversity of lignocellulose that arise from both natural and process-induced sources. In this perspective, we survey previous modeling approaches for lignocellulose and simulations processes involving its chemical and mechanical transformation, and suggest opportunities for future development to enhance the utility of computational tools to address barriers to widespread adoption of a renewable bioeconomy.

09 BIOMASS FUELS↗

DOE OSTI2022

A Multiscale Deep Learning Model for Soil Moisture Integrating Satellite and In Situ Data

Deep learning (DL) models trained on hydrologic observations can perform extraordinarily well, but they can inherit deficiencies of the training data, such as limited coverage of in situ data or low resolution/accuracy of satellite data. In this work, we propose a novel multiscale DL scheme learning simultaneously from satellite and in situ data to predict 9 km daily soil moisture (5 cm depth). Based on spatial cross-validation over sites in the conterminous United States, the multiscale scheme obtained a median correlation of 0.901 and root-mean-square error of 0.034 m 3 /m 3 . It outperformed the Soil Moisture Active Passive satellite mission's 9 km product, DL models trained on in situ data alone, and land surface models. Our 9 km product showed better accuracy than previous 1 km satellite downscaling products, highlighting limited impacts of improving resolution. Not only is our product useful for planning against floods, droughts, and pests, our scheme is generically applicable to geoscientific domains with data on multiple scales, breaking the confines of individual data sets.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2018

A combined phase contrast imaging and heterodyne interferometer system for multiscale fluctuation measurements (invited)

In this work, a novel combined diagnostic capable of measuring multiscale density fluctuations that extend from magnetohydrodynamic (MHD) to the lower range of electron temperature gradient turbulence has been designed, installed, and operated at DIII-D. The combined diagnostic was constructed by adding a heterodyne interferometer to the pre-existing phase contrast imaging (PCI) system, both of which measure line-integrated electron density fluctuations. The port-space footprint is minimized via use of a single 10.6 μm probe beam. With temporal bandwidths in excess of 1 MHz, the PCI measures high-k (1.5 cm -1 < |k R | ≤ 25 cm -1 ) fluctuations with sensitivity 3×10 13 m -2 /$\sqrt{kHz}$, while the interferometer simultaneously measures low-k (|k R | < 5 cm -1 ) fluctuations with sensitivity 3×10 14 m -2 /$\sqrt{kHz}$. The intentional mid-k overlap has been empirically verified with sound-wave calibrations and allows quantitative investigation of multiscale effects that are predicted to be significant in the reactor-relevant T e ~ T i regime. Lastly, via correlation with the primary DIII-D interferometer, the toroidal mode numbers of core-localized MHD can be measured.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2021

Computational catalyst discovery: Active classification through myopic multiscale sampling

We report the recent boom in computational chemistry has enabled several projects aimed at discovering useful materials or catalysts. We acknowledge and address two recurring issues in the field of computational catalyst discovery. First, calculating macro-scale catalyst properties is not straightforward when using ensembles of atomic-scale calculations [e.g., density functional theory (DFT)]. We attempt to address this issue by creating a multi-scale model that estimates bulk catalyst activity using adsorption energy predictions from both DFT and machine learning models. The second issue is that many catalyst discovery efforts seek to optimize catalyst properties, but optimization is an inherently exploitative objective that is in tension with the explorative nature of early-stage discovery projects. In other words, why invest so much time finding a “best” catalyst when it is likely to fail for some other, unforeseen problem? We address this issue by relaxing the catalyst discovery goal into a classification problem: “What is the set of catalysts that is worth testing experimentally?” Here, we present a catalyst discovery method called myopic multiscale sampling, which combines multiscale modeling with automated selection of DFT calculations. It is an active classification strategy that seeks to classify catalysts as “worth investigating” or “not worth investigating” experimentally. Our results show an ~7–16 times speedup in catalyst classification relative to random sampling. These results were based on offline simulations of our algorithm on two different datasets: a larger, synthesized dataset and a smaller, real dataset.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Nondestructive microstructural investigation of defects in 4H-SiC epilayers using a multiscale luminescence analysis approach

The development of metal oxide semiconductor field effect transistors (MOSFETs) utilizing epitaxially grown 4H-SiC has accelerated in recent years due to their favorable properties, including a high breakdown field, high saturated electron drift velocity, and good thermal conductivity. However, extended defects in epitaxial 4H-SiC can affect both device yields and operational lifetime. In this work, we demonstrate the importance of a multiscale luminescence characterization approach to studying nondestructively extended defects in epitaxial 4H-SiC semiconducting materials. Multiscale luminescence analysis reveals different aspects of excess charge carrier recombination behavior based on the scale of a particular measurement. Combining measurements of the same extended defect area at different scales tells us more about the essential nature of that defect and its microstructure. Here, we use photoluminescence imaging and cathodoluminescence spectrum imaging to investigate the recombination behavior of several different types of extended defects, including stacking faults, inclusions, and basal plane dislocations. A detailed understanding of the optoelectronic properties of extended defects in epitaxial SiC helps elucidate the microstructure of extended defects and can provide pathways to mitigate detrimental changes during device operation related to their evolution, such as the recombination enhanced dislocation glide effect that affects SiC-based MOSFETs.

3C-inclusion↗

DOE OSTI2019

Multiscale and Layer-Stripping Wave-Equation Dispersion Inversion of Rayleigh Waves

The iterative wave-equation dispersion inversion can suffer from the local minimum problem when inverting seismic data from complex Earth models. We develop a multiscale, layer-stripping method to alleviate the local minimum problem of wave-equation dispersion inversion of Rayleigh waves and improve the inversion robustness. We first invert the high-frequency and near-offset data for the shallow S-velocity model, and gradually incorporate the lower-frequency components of data with longer offsets to reconstruct the deeper regions of the model. We use a synthetic model to illustrate the local minima problem of wave-equation dispersion inversion and how our multiscale and layer-stripping wave-equation dispersion inversion method can mitigate the problem. Here, we demonstrate the efficacy of our new method using field Rayleigh-wave data.

58 GEOSCIENCES↗

DOE OSTI2020

Multiscale simulations of electron and ion dynamics in self-irradiated silicon

The interaction of energetic ions with the electronic and ionic system of target materials is an interesting but challenging multiscale problem, and understanding of the early stages after impact of heavy, initially charged ions is particularly poor. At the same time, energy deposition during these early stages determines later formation of damage cascades. In this work, we address the multiscale character by combining real-time time-dependent density functional theory for electron dynamics with molecular dynamics simulations of damage cascades. Our first-principles simulations prove that core electrons affect electronic stopping and have an unexpected influence on the charge state of the projectile. We show that this effect is absent for light projectiles, but dominates the stopping physics for heavy projectiles. By parametrizing an inelastic energy loss friction term in the molecular dynamics simulations using our first-principles results, we also show a qualitative influence of electronic stopping physics on radiation-damage cascades.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2025

Data-Driven Closures and Assimilation for Stiff Multiscale Random Dynamics

Here, we introduce a data-driven and physics-informed framework for propagating uncertainty in stiff, multiscale random ordinary differential equations (RODEs) driven by correlated (colored) noise. Unlike systems subjected to Gaussian white noise, a deterministic equation for the joint probability density function (PDF) of RODE state variables does not exist in closed form. Moreover, such an equation would require as many phase-space variables as there are states in the RODE system. To alleviate this curse of dimensionality, we instead derive exact, albeit unclosed, reduced-order PDF (RoPDF) equations for low-dimensional observables/quantities of interest. The unclosed terms take the form of state-dependent conditional expectations, which are directly estimated from data at sparse observation times. However, for systems exhibiting stiff, multiscale dynamics, data sparsity introduces regression discrepancies that compound during RoPDF evolution. This is overcome by introducing a kinetic-like defect term to the RoPDF equation, which is learned by assimilating in sparse, low-fidelity RoPDF estimates. Two assimilation methods are considered, namely nudging and deep neural networks, which are successfully tested against Monte Carlo simulations.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

Multiscale characterization and representation of variability in ceramic matrix composites

Low density, high strength, and high creep and oxidation resistance properties of ceramic matrix composites (CMCs) make them an ideal choice for use in extreme environments in space and military applications. This paper presents a detailed characterization study of structural and manufacturing flaws in Carbon fiber Silicon-Carbide-Nitride matrix (C/SiNC) CMCs at different length-scales. Energy-dispersive spectroscopy (EDS) is used for the chemical characterization of the material’s elemental constituents. High-resolution multiscale graphs obtained from scanning electron microscope (SEM) and confocal laser scanning microscope (LSM) are used to characterize the distribution and morphology of defects at different length scales. This is followed by the classification and quantification of the common manufacturing defects. An image processing algorithm based on the image segmentation process is developed to quantify the variability of various scale-dependent architectural parameters. Finally, a three-dimensional stochastic representative volume element (SRVE) generation algorithm is developed to provide precise representations of material textures at multiple length scales. The developed algorithm accurately accounts for material features and flaws based on a range of multiscale structural and defects characterization results.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Multiscale and Multivariate Transportation System Visualization for Shopping District Traffic and Regional Traffic

In this paper, we present a suite of visualization techniques for sensor-based transportation system data at different scales to facilitate the exploration of interconnected traffic dynamics at intersections and highways. Additionally, these techniques are designed for analyzing multivariate traffic data from radar-based highway sensors and camera-based intersection sensors recording turn movements and vehicle speed, in the Chattanooga Metropolitan Area, with the capability of (a) revealing multiscale mobility patterns using different levels of data aggregation (e.g., individual sensor for microscale, multiple sensors along a corridor for mesoscale, and a larger number of sensors across the region for macroscale visualization) at different intervals (e.g., 5-min intervals, time of day, full day, and day-of-the-week), and (b) exploring the spatial variation of multiple traffic-related variables (e.g., volumes, speeds, turn movements, and traffic light colors) provided by the sensors. We close with a case study to demonstrate the effectiveness of our multiscale and multivariate visualization techniques. At microscale, we focused on intersection data from a shopping district around Shallowford Road in East Chattanooga. For mesoscale visualization, we studied the Shallowford Road corridor and an adjacent stretch of I-75. At macroscale, we included highway data from the Chattanooga Metropolitan Area. All visualizations were integrated into a web-based situational awareness tool to promote user access and interaction. At a minimum, each visualization provides the option for selecting dates for real-time (depending on sensor availability) and historical data, and additional information on hovering, though most provide more detailed information, including different views of the selected data, or interactive highlights.

33 ADVANCED PROPULSION SYSTEMS↗

DOE OSTI2015

A numerical homogenization method for heterogeneous, anisotropic elastic media based on multiscale theory

The development of reliable methods for upscaling fine scale models of elastic media has long been an important topic for rock physics and applied seismology. Several effective medium theories have been developed to provide elastic parameters for materials such as finely layered media or randomly oriented or aligned fractures. In such cases, the analytic solutions for upscaled properties can be used for accurate prediction of wave propagation. However, such theories cannot be applied directly to homogenize elastic media with more complex, arbitrary spatial heterogeneity. We therefore propose a numerical homogenization algorithm based on multiscale finite element methods for simulating elastic wave propagation in heterogeneous, anisotropic elastic media. Specifically, our method used multiscale basis functions obtained from a local linear elasticity problem with appropriately defined boundary conditions. Homogenized, effective medium parameters were then computed using these basis functions, and the approach applied a numerical discretization that is similar to the rotated staggered-grid finite difference scheme. Comparisons of the results from our method and from conventional, analytical approaches for finely layered media showed that the homogenization reliably estimated elastic parameters for this simple geometry. Additional tests examined anisotropic models with arbitrary spatial heterogeneity where the average size of the heterogeneities ranged from several centimeters to several meters, and the ratio between the dominant wavelength and the average size of the arbitrary heterogeneities ranged from 10 to 100. Comparisons to finite-difference simulations proved that the numerical homogenization was equally accurate for these complex cases.

58 GEOSCIENCES↗

DOE OSTI2017

Multiscale Modeling of Carbon Fiber Reinforced Polymer (CFRP) for Integrated Computational Materials Engineering Process

In this work, a multiscale modeling framework for CFRP is introduced to study hierarchical structure of CFRP. Four distinct scales are defined: nanoscale, microscale, mesoscale, and macroscale. Information at lower scales can be passed to higher scale, which is beneficial for studying effect of constituents on macroscale part’s mechanical property. This bottom-up modeling approach enables better understanding of CFRP from finest details. Current study focuses on microscale and mesoscale. Representative volume element is used at microscale and mesoscale to model material’s properties. At microscale, unidirection CFRP (UD) RVE is used to study properties of UD. The UD RVE can be modeled with different volumetric fraction to encounter non-uniform fiber distribution in CFRP part. Such consideration is important in modeling uncertainties at microscale level. Currently, we identified volumetric fraction as the only uncertainty parameters in UD RVE. To measure effective material properties of UD RVE, periodic boundary conditions (PBC) are applied to UD RVE to ensure convergence of obtained properties. Properties of UD is directly used at mesoscale woven RVE modeling, where each yarn is assumed to have same properties as UD. Within woven RVE, there can be many potential uncertainties parameters to consider for a physical modeling of CFRP. Currently, we will consider fiber misalignment within yarn and angle between wrap and weft yarns. PBC is applied to woven RVE to calculate its effective material properties. The effect of uncertainties are investigated quantitatively by Gaussian process. Preliminary results of UD and Woven study are analyzed for efficacy of the RVE modeling. This work is considered as the foundation for future multiscale modeling framework development for ICME project.

Composite, ICME, Multiscale Modeling↗