Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “efficient multiscale modeling”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 73 records · Page 4

DeepM&Mnet: Inferring the electroconvection multiphysics fields based on operator approximation by neural networks

Electroconvection is a multiphysics problem involving coupling of the flow field with the electric field as well as the cation and anion concentration fields. Here, we use electroconvection as a benchmark problem to put forward a new data assimilation framework, the DeepM&Mnet, for simulating multiphysics and multiscale problems at speeds much faster than standard numerical methods using pre-trained neural networks. We first pre-train DeepONets that can predict independently each field, given general inputs from the rest of the fields of the coupled system. DeepONets can approximate nonlinear operators and are composed of two sub-networks, a branch net for the input fields and a trunk net for the locations of the output field. DeepONets, which are extremely fast, are used as building blocks in the DeepM&Mnet and form constraints for the multiphysics solution along with some sparse available measurements of any of the fields. We demonstrate the new methodology and document the accuracy of each individual DeepONet, and subsequently we present two different DeepM&Mnet architectures that infer accurately and efficiently 2D electroconvection fields for unseen electric potentials. Furthermore, the DeepM&Mnet framework is general and can be applied for building any complex multiphysics and multiscale models based on very few measurements using pre-trained DeepONets in a “plug-and-play” mode.

97 MATHEMATICS AND COMPUTING↗

NeuroSEM: A hybrid framework for simulating multiphysics problems by coupling PINNs and spectral elements

Multiphysics problems that are characterized by complex interactions among fluid dynamics, heat transfer, structural mechanics, and electromagnetics, are inherently challenging due to their coupled nature. While experimental data on certain state variables may be available, integrating these data with numerical solvers remains a significant challenge. Physics-informed neural networks (PINNs) have shown promising results in various engineering disciplines, particularly in handling noisy data and solving inverse problems in partial differential equations (PDEs). However, their effectiveness in forecasting nonlinear phenomena in multiphysics regimes, particularly involving turbulence, is yet to be fully established. Here, this study introduces NeuroSEM, a hybrid framework integrating PINNs with the highfidelity Spectral Element Method (SEM) solver, Nektar++. NeuroSEM leverages the strengths of both PINNs and SEM, providing robust solutions for multiphysics problems. PINNs are trained to assimilate data and model physical phenomena in specific subdomains, which are then integrated into the Nektar++ solver. We demonstrate the efficiency and accuracy of NeuroSEM for thermal convection in cavity flow and flow past a cylinder. The framework effectively handles data assimilation by addressing those subdomains and state variables where the data is available. We applied NeuroSEM to the Rayleigh-B´enard convection system, including cases with missing thermal boundary conditions and noisy datasets. Finally, we applied the proposed NeuroSEM framework to real particle image velocimetry (PIV) data to capture flow patterns characterized by horseshoe vortical structures. Our results indicate that NeuroSEM accurately models the physical phenomena and assimilates the data within the specified subdomains. The framework’s plug-and-play nature facilitates its extension to other multiphysics or multiscale problems. Furthermore, NeuroSEM is optimized for efficient execution on emerging integrated GPU-CPU architectures. This hybrid approach enhances the accuracy and efficiency of simulations, making it a powerful tool for tackling complex engineering challenges in various scientific domains.

42 ENGINEERING↗

Multiscale Modeling Meets Machine Learning: What Can We Learn?

Machine learning is increasingly recognized as a promising technology in the biological, biomedical, and behavioral sciences. There can be no argument that this technique is incredibly successful in image recognition with immediate applications in diagnostics including electrophysiology, radiology, or pathology, where we have access to massive amounts of annotated data. However, machine learning often performs poorly in prognosis, especially when dealing with sparse data. This is a field where classical physics-based simulation seems to remain irreplaceable. In this review, we identify areas in the biomedical sciences where machine learning and multiscale modeling can mutually benefit from one another: Machine learning can integrate physics-based knowledge in the form of governing equations, boundary conditions, or constraints to manage ill-posted problems and robustly handle sparse and noisy data; multiscale modeling can integrate machine learn- ing to create surrogate models, identify system dynamics and parameters, analyze sensitivities, and quantify uncertainty to bridge the scales and understand the emergence of function. With a view towards applications in the life sciences, we discuss the state of the art of combining machine learning and multiscale modeling, identify applications and opportunities, raise open questions, and address potential challenges and limitations. We anticipate that it will stimulate discussion within the community of computational mechanics and reach out to other disciplines including mathematics, statistics, computer science, artificial intelligence, biomedicine, systems biology, and precision medicine to join forces towards creating robust and efficient models for biological systems.

machine learning, multiscale modeling, physics-bas↗

Accelerating Multiscale Materials Modeling with Machine Learning

The focus of this project is to accelerate and transform the workflow of multiscale materials modeling by developing an integrated toolchain seamlessly combining DFT, SNAP, LAMMPS, (shown in Figure 1-1) and a machine-learning (ML) model that will more efficiently extract information from a smaller set of first-principles calculations. Our ML model enables us to accelerate first-principles data generation by interpolating existing high fidelity data, and extend the simulation scale by extrapolating high fidelity data (10 2 atoms) to the mesoscale (10 4 atoms). It encodes the underlying physics of atomic interactions on the microscopic scale by adapting a variety of ML techniques such as deep neural networks (DNNs), and graph neural networks (GNNs). We developed a new surrogate model for density functional theory using deep neural networks. The developed ML surrogate is demonstrated in a workflow to generate accurate band energies, total energies, and density of the 298K and 933K Aluminum systems. Furthermore, the models can be used to predict the quantities of interest for systems with more number of atoms than the training data set. We have demonstrated that the ML model can be used to compute the quantities of interest for systems with 100,000 Al atoms. When compared with 2000 Al system the new surrogate model is as accurate as DFT, but three orders of magnitude faster. We also explored optimal experimental design techniques to choose the training data and novel Graph Neural Networks to train on smaller data sets. These are promising methods that need to be explored in the future.

36 MATERIALS SCIENCE↗

Prediction of hydration energies of adsorbates at Pt(111) and liquid water interfaces using machine learning

Aqueous phase heterogeneous catalysis is important to various industrial processes, including biomass conversion, Fischer–Tropsch synthesis, and electrocatalysis. Accurate calculation of solvation thermodynamic properties is essential for modeling the performance of catalysts for these processes. Explicit solvation methods employing multiscale modeling, e.g., involving density functional theory and molecular dynamics have emerged for this purpose. Although accurate, these methods are computationally intensive. This study introduces machine learning (ML) models to predict solvation thermodynamics for adsorbates on a Pt(111) surface, aiming to enhance computational efficiency without compromising accuracy. In particular, ML models are developed using a combination of molecular descriptors and fingerprints and trained on previously published water–adsorbate interaction energies, energies of solvation, and free energies of solvation of adsorbates bound to Pt(111). These models achieve root mean square error values of 0.09 eV for interaction energies, 0.04 eV for energies of solvation, and 0.06 eV for free energies of solvation, demonstrating accuracy within the standard error of multiscale modeling. Feature importance analysis reveals that hydrogen bonding, van der Waals interactions, and solvent density, together with the properties of the adsorbate, are critical factors influencing solvation thermodynamics. Furthermore, these findings suggest that ML models can provide rapid and reliable predictions of solvation properties. This approach not only reduces computational costs but also offers insights into the solvation characteristics of adsorbates at Pt(111)–water interfaces.

Adsorption↗

Solution of the Schrödinger equation for quasi-one-dimensional materials using helical waves

We formulate and implement a spectral method for solving the Schrödinger equation, as it applies to quasi-one-dimensional materials and structures. This allows for computation of the electronic structure of important technological materials such as nanotubes (of arbitrary chirality), nanowires, nanoribbons, chiral nanoassemblies, nanosprings and nanocoils, in an accurate, efficient and systematic manner. Our work is motivated by the observation that one of the most successful methods for carrying out electronic structure calculations of bulk/crystalline systems — the plane-wave method — is a spectral method based on eigenfunction expansion. Our scheme avoids computationally onerous approximations involving periodic supercells often employed in conventional plane-wave calculations of quasi-one-dimensional materials, and also overcomes several limitations of other discretization strategies, e.g., those based on finite differences and atomic orbitals. The basis functions in our method — called helical waves (or twisted waves) — are eigenfunctions of the Laplacian with symmetry adapted boundary conditions, and are expressible in terms of plane waves and Bessel functions in helical coordinates. We describe the setup of fast transforms to carry out discretization of the governing equations using our basis set, and the use of matrix-free iterative diagonalization to obtain the electronic eigenstates. Miscellaneous computational details, including the choice of eigensolvers, use of a preconditioning scheme, evaluation of oscillatory radial integrals and the imposition of a kinetic energy cutoff are discussed. We have implemented these strategies into a computational package called HelicES (Helical Electronic Structure). We demonstrate the utility of our method in carrying out systematic electronic structure calculations of various quasi-one-dimensional materials through numerous examples involving nanotubes, nanoribbons and nanowires. We also explore the convergence properties of our method, and assess its accuracy and computational efficiency by comparison against reference finite difference, transfer matrix method and plane-wave results. We anticipate that our method will find applications in computational nanomechanics and multiscale modeling, for carrying out transport calculations of interest to the field of semiconductor devices, and for the discovery of novel chiral phases of matter that are of relevance to the burgeoning quantum hardware industry.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Assessing the Impact of Lightning NOx Emissions in CMAQ Using Lightning Flash Data from WWLLN over the Contiguous United States

Comparison of lightning flash data from the National Lightning Detection Network (NLDN) and from the World Wide Lightning Location Network (WWLLN) over the contiguous United States (CONUS) for the 2016–2018 period reveals temporally and spatially varying flash rates that would influence lightning NO x (LNO x ) production due to known detection efficiency differences especially during summer months over land (versus over ocean). However, the lightning flash density differences between the two networks show persistent seasonal patterns over geographical regions (e.g., land versus ocean). Since the NLDN data are considered to have higher accuracy (lightning detection with >95% efficiency), we developed scaling factors for the WWLLN flash data based on the ratios of WWLLN to NLDN flash data over time (months of year) and space. In this study, sensitivity simulations using the Community Multiscale Air Quality (CMAQ) model are performed utilizing the original data sets (both NLDN and WWLLN) and the scaled WWLLN flash data for LNO x production over the CONUS. The model performance of using the different lightning flash datasets for ambient O 3 and NO x mixing ratios that are directly impacted by LNO x emissions and the wet and dry deposition of oxidized nitrogen species that are indirectly impacted by LNO x emissions is assessed based on comparisons with ground-based observations, vertical profile measurements, and satellite products. During summer months, the original WWLLN data produced less LNO x emissions (due to its lower lightning detection efficiency) compared to the NLDN data, which resulted in less improvement in model performance than the simulation using NLDN data as compared to the simulation without any LNO x emissions. However, the scaled WWLLN data produced LNO x estimates and model performance comparable with the NLDN data, suggesting that scaled WWLLN may be used as a substitute for the NLDN data to provide LNO x estimates in air quality models when the NLDN data are not available (e.g., due to prohibitive cost or lack of spatial coverage).

54 ENVIRONMENTAL SCIENCES↗

BattPhase—A Convergent, Non-Oscillatory, Efficient Algorithm and Code for Predicting Shape Changes in Lithium Metal Batteries Using Phase-Field Models: Part I. Secondary Current Distribution

Electrochemical models at different scales and varying levels of complexity have been used in the literature to study the evolution of the anode surface in lithium metal batteries. This includes continuum, mesoscale (phase-field approaches), and multiscale models. Thermodynamics-based equations have been used to study phase changes in lithium batteries using phase-field approaches. However, grid convergence studies and the effect of additional parameters needed to simulate these models are not well-documented in the literature. In this paper, using a motivating example of a moving boundary model in one- and two-dimensions, we show how one can formulate phase-field models, implement algorithms for the same and analyze the results. An open-access code with no restrictions is provided as well. This article concludes with some thoughts on the computational efficiency of phase-field models for simulating dendritic growth.

25 ENERGY STORAGE↗

Advancing simulations of coupled electron and phonon nonequilibrium dynamics using adaptive and multirate time integration

Electronic structure calculations in the time domain provide a deeper understanding of nonequilibrium dynamics in materials. The real-time Boltzmann equation (rt-BTE), used in conjunction with accurate interactions computed from first principles, has enabled reliable predictions of coupled electron and lattice dynamics. However, the timescales and system sizes accessible with this approach are still limited, with two main challenges being the different timescales of electron and phonon interactions and the cost of computing collision integrals. As a result, only a few examples of these calculations exist, mainly for two-dimensional (2D) materials. Here we leverage adaptive and multirate time integration methods to achieve a major step forward in solving the coupled rt-BTEs for electrons and phonons. Relative to conventional (non-adaptive) time-stepping, our approach achieves a 10x speedup for a target accuracy, or greater accuracy by 3–6 orders of magnitude for the same computational cost, enabling efficient calculations in both 2D and bulk materials. This efficiency is showcased by computing the coupled electron and lattice dynamics in graphene up to ~100 ps, as well as modeling ultrafast lattice dynamics and thermal diffuse scattering maps in bulk materials (silicon and gallium arsenide). In addition to improved efficiency, our adaptive method can resolve the characteristic rates of different physical processes, thus naturally bridging different timescales. This enables simulations of longer timescales and provides a framework for modeling multiscale dynamics of coupled degrees of freedom in matter. Our work opens new opportunities for quantitative studies of nonequilibrium physics in materials, including driven lattice dynamics with phonons coupled to electrons, spin, and other degrees of freedom.

Yao, Jia [California Institute of Technology (CalT↗

Neural network representations of multiphase Equations of State

Abstract Equations of State model relations between thermodynamic variables and are ubiquitous in scientific modelling, appearing in modern day applications ranging from Astrophysics to Climate Science. The three desired properties of a general Equation of State model are adherence to the Laws of Thermodynamics, incorporation of phase transitions, and multiscale accuracy. Analytic models that adhere to all three are hard to develop and cumbersome to work with, often resulting in sacrificing one of these elements for the sake of efficiency. In this work, two deep-learning methods are proposed that provably satisfy the first and second conditions on a large-enough region of thermodynamic variable space. The first is based on learning the generating function (thermodynamic potential) while the second is based on structure-preserving, symplectic neural networks, respectively allowing modifications near or on phase transition regions. They can be used either “from scratch” to learn a full Equation of State, or in conjunction with a pre-existing consistent model, functioning as a modification that better adheres to experimental data. We formulate the theory and provide several computational examples to justify both approaches, highlighting their advantages and shortcomings.

Science & Technology - Other Topics↗

Development of a High-Rate Lithium-Air Battery Using a Gaseous CO 2 Reactant

Li-air batteries are considered a potential alternative to Li-ion batteries for transportation applications due to their high theoretical specific energy. Most works in this area focus on use of O 2 as the reactant. However, newer concepts for using gaseous reactants (such as CO 2 , which has a theoretical specific energy density of 1,876 Wh/kg) provide opportunities for further exploration. The main objective of this project was the development of a novel strategy that enables operation of Li-CO 2 batteries at high-capacity and high-rate, with a long-cycle-life. The team was able to: (1) Synthesize two novel transition metal chalcogenide (TMC) catalysts that work in synergy with ionic liquid-based electrolytes to enhance the efficiency of reactions during discharge and charge processes; (2) Fabricate high-porosity cathode electrodes with 3D printing to increase electrode surface area and gas permeability; (3) Develop a multiscale modeling framework that integrates Density Functional Theory (DFT), Ab-Initio Molecular Dynamics (AIMD), classical Molecular Dynamics (MD), and Finite Element Analysis (FEA) to investigate atomic and cell-level properties of Li-CO 2 batteries; (4) Assemble a stackable Li-CO 2 pouch-cell able to deliver a capacity of >200 mAh. These achievements were realized through an integrated approach based on materials synthesis, testing, characterization, analysis, and computation. This project produced a thorough understanding of key chemical, electronic, and kinetic parameters that govern the operation of Li- CO 2 batteries in realistic conditions. The methodologies employed, and the insight generated, will be valuable beyond advancing the field of Li-CO 2 batteries

25 ENERGY STORAGE↗

Pixel-Resolved Long-Context Learning for Turbulence at Exascale: Resolving Small-scale Eddies Toward the Viscous Limit

Turbulence plays a crucial role in multiphysics applications, including aerodynamics, fusion, and combustion. Accurately capturing turbulence's multiscale characteristics is essential for reliable predictions of multiphysics interactions, but remains a grand challenge even for exascale supercomputers and advanced deep learning models. The extreme-resolution data required to represent turbulence, ranging from billions to trillions of grid points, pose prohibitive computational costs for models based on architectures like vision transformers. To address this challenge, we introduce a multiscale hierarchical Turbulence Transformer that reduces sequence length from billions to a few millions and a novel RingX sequence parallelism approach that enables scalable long-context learning. We perform scaling and science runs on the Frontier supercomputer. Our approach demonstrates excellent performance up to 1.1 EFLOPS on 32,768 AMD GPUs, with a scaling efficiency of 94\%. To our knowledge, this is the first AI model for turbulence that can capture small-scale eddies down to the dissipative range in three-dimensional turbulence at high Reynolds numbers.

Yin, Junqi [ORNL] (ORCID:0000000338435520)↗

Physics-constrained, low-dimensional models for magnetohydrodynamics: First-principles and data-driven approaches

Plasmas are highly nonlinear and multiscale, motivating a hierarchy of models to understand and describe their behavior. However, there is a scarcity of plasma models of lower fidelity than magnetohydrodynamics (MHD), although these reduced models hold promise for understanding key physical mechanisms, efficient computation, and real-time optimization and control. Galerkin models, obtained by projection of the MHD equations onto a truncated modal basis, and data-driven models, obtained by modern machine learning and system identification, can furnish this gap in the lower levels of the model hierarchy. This work develops a reduced-order modeling framework for compressible plasmas, leveraging decades of progress in projection-based and data-driven modeling of fluids. We begin by formalizing projection-based model reduction for nonlinear MHD systems. To avoid separate modal decompositions for the magnetic, velocity, and pressure fields, we introduce an energy inner product to synthesize all of the fields into a dimensionally consistent, reduced-order basis. Next, we obtain an analytic model by Galerkin projection of the Hall-MHD equations onto these modes. We illustrate how global conservation laws constrain the model parameters, revealing symmetries that can be enforced in data-driven models, directly connecting these models to the underlying physics. We demonstrate the effectiveness of this approach on data from high-fidelity numerical simulations of a three-dimensional spheromak experiment. Finally, this manuscript builds a bridge to the extensive Galerkin literature in fluid mechanics and facilitates future principled development of projection-based and data-driven models for plasmas.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

PhILMs: Collaboratory on Mathematics and Physics-Informed Learning Machines for Multiscale and Multiphysics Problems

The landscape of computational science and engineering is continually evolving, with the challenge of high-dimensional regression problems standing as a significant hurdle in numerous scientific endeavors. Addressing this challenge, our research, funded by this award, has led to the development of an innovative computational framework known as Probabilistic Partition of Unity Networks (PPOU-Nets). This initiative represents a collaborative effort to harness the potential of mathematics and physics-informed machine learning in tackling multiscale and multiphysics problems prevalent in high-dimensional spaces. Through this work, we have proposed a novel methodology that seamlessly integrates adaptive dimensionality reduction and a mixture of experts model, thereby facilitating a more efficient and accurate approximation of complex functions. This research effort has not only advanced the state of computational science but also opened new avenues for exploration in quantum computing and beyond. This report outlines the motivation, methodology, key findings, and implications of our work, underscoring our contributions to the broader scientific community and the potential pathways for future research.

97 MATHEMATICS AND COMPUTING↗

An adaptive granular representative volume element model with an evolutionary periodic boundary for hierarchical multiscale analysis

The hierarchical multiscale analysis normally utilizes a microscopic representative volume element (RVE) model to capture path/history-dependent macroscopic responses instead of using phenomenological constitutive models. However, for problems involving large deformation, the current RVE model used in geomechanics may lose representative properties due to the progressive distortion of the RVE box, unless a proper reinitialization is applied. This work develops an adaptive RVE model in conjunction with an evolutionary periodic boundary (EPB) algorithm for hierarchical multiscale analysis of granular materials undergoing large deformation based on a recent RVE model proposed for coupling molecular dynamics and the material point method. The proposed adaptive RVE model avoids the reinitialization of the RVE box that even undergoes extremely large shear deformation; meanwhile, it accounts for the deformation history of the RVE model and treats the interaction between boundary particles and other image particles in a more efficient way. Numerical examples with extremely large deformation are used to illustrate the adaptive granular RVE model enhanced by the proposed EPB algorithm. Furthermore, some key features of this new methodology are further discussed for clarification.

42 ENGINEERING↗

Learning nonlinear operators in latent spaces for real-time predictions of complex dynamics in physical systems

Abstract Predicting complex dynamics in physical applications governed by partial differential equations in real-time is nearly impossible with traditional numerical simulations due to high computational cost. Neural operators offer a solution by approximating mappings between infinite-dimensional Banach spaces, yet their performance degrades with system size and complexity. We propose an approach for learning neural operators in latent spaces, facilitating real-time predictions for highly nonlinear and multiscale systems on high-dimensional domains. Our method utilizes the deep operator network architecture on a low-dimensional latent space to efficiently approximate underlying operators. Demonstrations on material fracture, fluid flow prediction, and climate modeling highlight superior prediction accuracy and computational efficiency compared to existing methods. Notably, our approach enables approximating large-scale atmospheric flows with millions of degrees, enhancing weather and climate forecasts. Here we show that the proposed approach enables real-time predictions that can facilitate decision-making for a wide range of applications in science and engineering.

97 MATHEMATICS AND COMPUTING↗

Magnesium- and intermetallic alloys-based hydrides for energy storage: modelling, synthesis and properties

Hydrides based on magnesium and intermetallic compounds provide a viable solution to the challenge of energy storage from renewable sources, thanks to their ability to absorb and desorb hydrogen in a reversible way with a proper tuning of pressure and temperature conditions. Therefore, they are expected to play an important role in the clean energy transition and in the deployment of hydrogen as an efficient energy vector. This review, by experts of Task 40 ‘Energy Storage and Conversion based on Hydrogen’ of the Hydrogen Technology Collaboration Programme of the International Energy Agency, reports on the latest activities of the working group ‘Magnesium- and Intermetallic alloys-based Hydrides for Energy Storage’. The following topics are covered by the review: multiscale modelling of hydrides and hydrogen sorption mechanisms; synthesis and processing techniques; catalysts for hydrogen sorption in Mg; Mg-based nanostructures and new compounds; hydrides based on intermetallic TiFe alloys, high entropy alloys, Laves phases, and Pd-containing alloys. Finally, an outlook is presented on current worldwide investments and future research directions for hydrogen-based energy storage.

Energy storage↗

Local reduced-order modeling for electrostatic plasmas by physics-informed solution manifold decomposition

Despite advancements in high-performance computing and modern numerical algorithms, computational cost remains prohibitive for multi-query kinetic plasma simulations. Here, in this work, we develop data-driven reduced-order models (ROMs) for collisionless electrostatic plasma dynamics, based on the kinetic Vlasov-Poisson equation. Our ROM approach projects the equation onto a linear subspace defined by the proper orthogonal decomposition (POD) modes. We introduce an efficient tensorial method to update the nonlinear term using a precomputed third-order tensor. We capture multiscale behavior with a minimal number of POD modes by decomposing the solution manifold into multiple time windows and creating temporally local ROMs. We consider two strategies for decomposition: one based on the physical time and the other based on the electric field energy. Applied to the 1D1V Vlasov–Poisson simulations, that is, prescribed E-field, Landau damping, and two-stream instability, we demonstrate that our ROMs accurately capture the total energy of the system both for parametric and time extrapolation cases. The temporally local ROMs are more efficient and accurate than the single ROM. In addition, in the two-stream instability case, we show that the energy-windowing reduced-order model (EW-ROM) is more efficient and accurate than the time-windowing reduced-order model (TW-ROM). With the tensorial approach, EW-ROM solves the equation approximately 90 times faster than Eulerian simulations while maintaining a maximum relative error of 7.5% for the training data and 11% for the testing data.

Electrostatic plasmas↗