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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.

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At least 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Cross-Scale Catalyst Modeling Applied to H 2 Storage and Release via Formic Acid

Here, we propose the Systems-to-Atoms (S2A) modeling framework that integrates the kinetics of reaction chemistry and structural configurations across various length scales with the aim of establishing a versatile template for multiscale modeling of reactive flow problems and to predict the operando activity of catalyst materials. The approach encompasses a microkinetic model to analyze surface reactions on individual facets of catalyst nanoparticles coupled with the computation of average surface reaction rates for catalyst nanoparticles of specific size distributions. Macro-homogeneous surface reaction kinetics are derived as a function of catalyst loading and used as input parameters for the continuum-scale reactor model. The cross-scale framework enables the optimization of catalyst utilization through reactor design and operating strategy. To demonstrate the framework, we studied the storage and release of hydrogen from formic acid, a promising liquid organic hydrogen carrier (LOHC), over Pd, Pt, and Cu catalysts. The framework predicts observed trends in formic acid dehydrogenation activity for catalysts with comparable weight loadings and metal particle diameters, demonstrating satisfactory quantitative alignment. Finally, the seamless transmission of parameter uncertainties between scales is also discussed.

08 HYDROGEN↗
DOE OSTI2025

Development and Validation of MALAMUTE model for Electric Field Assisted Sintering of Structural Materials

Fusion power plant designs feature extreme material performance requirements for structural material candidates. In addition to conventional alloys, more advanced composites and oxide dispersion strengthened (ODS) alloys are being explored, however, achieving the desired microstructures to maximize performance using traditional manufacturing methods can be challenging. The advanced manufacturing (AM) electric field-assisted sintering (EFAS) technique offers improved control over the final microstructure through higher heating and cooling rates and moderate pressures. Modeling and simulation tools show promise in elucidating the process-structure-property-performance (PSPP) correlation for AM-produced parts, including the EFAS process. An inherently multiscale process, the EFAS technique aligns well with the multiscale modeling capability of the open-source Multiphysics Object-Oriented Simulation Environment (MOOSE)[cite]. We present here an electro-thermo-mechanical approach to modeling the EFAS process using the MOOSE Application Library for Advanced Manufacturing UTilitiEs (MALAMUTE) code. Prediction of the field and gradient distributions across the EFAS tooling is required to accurately describe the conditions for the lower-scale microstructural evolution models. In this work we present the MALAMUTE model developed to predict the electrical potential, temperature, and mechanical stress distribution across the EFAS graphite tooling and part at the larger engineering-scale. Validation of the MALAMUTE engineering-scale model is completed using data from experimental densification and pre-densified runs of iron powder via EFAS at 1000oC. These runs were conducted using a Thermal Technology DCS-5 EFAS system. Data collected during the experiment runs include the direct current (DC) supplied to the graphite tooling, the temperature of the graphite tooling as measured with a pyrometer, and the force applied to the top of the graphite tooling stack, and the data were recorded every 10 seconds. Our validation approach used the current and force data from the EFAS run as boundary condition inputs to the MAMALUTE simulation; the temperature data were used to evaluate the MALAMUTE EFAS model prediction. Results of the MALAMUTE simulations are employed to connect the external pyrometer temperature measurement to the temperature profile across the part undergoing consolidation. We investigate the impact of material property variation and mesh deformation on the temperature profile as predicted by MALAMUTE. We conclude by highlighting projects where the MALAMUTE EFAS modeling and simulation capabilities will be used to assist experimental design.

36 - MATERIALS SCIENCE↗
DOE OSTI2025

Stable Machine‐Learning Parameterization of Subgrid Processes in a Comprehensive Atmospheric Model Learned From Embedded Convection‐Permitting Simulations

Modern climate projections often suffer from inadequate spatial and temporal resolution due to computational limitations, resulting in inaccurate representations of sub-grid processes. A promising technique to address this is the multiscale modeling framework (MMF), which embeds a kilometer-resolution cloud-resolving model (CRM) within each atmospheric column of a host climate model to replace traditional convection and cloud parameterizations. Machine learning offers a unique opportunity to make MMF more accessible by emulating the embedded CRM and reducing its substantial computational cost. Although many studies have demonstrated proof-of-concept success of achieving stable hybrid simulations, it remains a challenge to achieve near operational-level success with real geography and comprehensive variable emulation that includes, for example, explicit cloud condensate coupling. In this study, we present a stable hybrid model capable of integrating for at least 5 years with near operational-level complexity, including coarse-grid geography, seasonality, explicit cloud condensate and wind predictions, and land coupling. Our model demonstrates skillful online performance, achieving a 5-year zonal mean tropospheric temperature bias within 2 K, water vapor bias within 1 g/kg, and a precipitation root mean square error of 0.96 mm/day. Key factors contributing to our online performance include an expressive U-Net architecture and physical thermodynamic constraints for microphysics. With microphysical constraints mitigating unrealistic cloud formation, our work is the first to demonstrate realistic multi-year cloud condensate climatology under the MMF framework. Despite these advances, online diagnostics reveal persistent biases in certain regions, highlighting the need for innovative strategies to further optimize online performance.

Hu, Zeyuan [NVIDIA Corporation, Santa Clara, CA (U↗
NASA NTRS2009

Prediction of Material Properties of Nanostructured Polymer Composites Using Atomistic Simulations

Atomistic models of epoxy polymers were built in order to assess the effect of structure at the nanometer scale on the resulting bulk properties such as elastic modulus and thermal conductivity. Atomistic models of both bulk polymer and carbon nanotube polymer composites were built. For the bulk models, the effect of moisture content and temperature on the resulting elastic constants was calculated. A relatively consistent decrease in modulus was seen with increasing temperature. The dependence of modulus on moisture content was less consistent. This behavior was seen for two different epoxy systems, one containing a difunctional epoxy molecule and the other a tetrafunctional epoxy molecule. Both epoxy structures were crosslinked with diamine curing agents. Multifunctional properties were calculated with the nanocomposite models. Molecular dynamics simulation was used to estimate the interfacial thermal (Kapitza) resistance between the carbon nanotube and the surrounding epoxy matrix. These estimated values were used in a multiscale model in order to predict the thermal conductivity of a nanocomposite as a function of the nanometer scaled molecular structure.

Hinkley, J.A.↗
NASA NTRSDate not supplied

ICME: The Design of Fit-for-Purpose Materials

With the increased emphasis on reducing the cost and time to market of new materials, ICME (Integrated Computational Materials Engineering) has become a fast growing discipline within materials science and engineering. The vision of ICME is compelling in many respects, not only for the value added in reducing time to market for new products with advanced, tailored materials, but also for enhanced efficiency and performance of these materials. Although the challenges and barriers (both technical and cultural) are formidable, substantial cost, schedule, and technical benefits can result from broad development, implementation, and validation of ICME principles. ICME is an integrated approach to the design of products, and the materials that comprise them, by linking material and structural models at multiple time and length scales. NASA’s Transformational Tools and Technology (TTT) Project sponsored a study (performed by a team led by Pratt & Whitney) in 2016 to define the potential 25-year future state required for integrated multiscale modeling of materials and systems (e.g., load-bearing structures) to accelerate the pace and reduce the expense of innovation in future aerospace and aeronautical systems. This talk will briefly review ICME, the findings of the 2040 Vision study, and discuss NASA’s TTT 2040 implementation activities: with special emphasis on recent accomplishments. The 2040 study, NASA CR 2018- 219771, envisions the development of a cyber-physical-social ecosystem comprised of experimentally verified and validated computational models, tools, and techniques, along with the associated digital tapestry, that impacts the entire supply chain to enable cost-effective, rapid, and revolutionary design of fit-for-purpose materials, components, and systems by enabling the engineer to not only “design-with-the” material but also concurrently “design-the” material.

multiscale analysis↗
DOE OSTI2026

Multiscale and multidimensional modeling of particle acceleration and transport in solar flares

Multi-messenger, multi-viewpoint, and time-resolved observations of solar flares are now providing unprecedented constraints on particle acceleration sites, energy conversion, and energy transport. The interpretation of current observations, including microwave imaging spectroscopy from EOVSA, hard x-ray (HXR) imaging from Solar Orbiter/STIX, gamma-ray diagnostics from Fermi, and in situ measurements from Parker Solar Probe and Solar Orbiter, collectively demands modeling frameworks that go beyond traditional spatially unresolved, one-zone models or single-mechanism descriptions. This review surveys multiscale and multidimensional modeling approaches, including kinetic, magnetohydrodynamic (MHD), and macroscopic particle models, that are being developed to meet the need. Kinetic simulations reveal that three-dimensional (3D) effects, including field-line chaos and self-generated turbulence, are essential for sustained power-law particle acceleration. MHD simulations now capture flux-rope eruptions, plasmoid-unstable current sheets, and turbulent flare regions in realistic magnetic topologies. Macroscopic models coupling MHD with energetic-particle models produce spatially resolved electron distributions and synthetic HXR and microwave emissions for direct comparison with observations. Despite these advances, outstanding challenges remain in bridging kinetic and global scales, improving MHD simulations and macroscopic particle models, and achieving quantitative model-observation closure.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRSDate not supplied

A Partitioned - Task Parallel Implementation of the NASA Multiscale Analysis Tool for High Performance Computing

The NASA Multiscale Analysis Tool (NASMAT) is a platform for multiscale modeling of composites which can perform analysis of materials with any arbitrary number of length scales. The platform supports modularity, scalability, and interoperability using recursive procedures and data structures. A Macro solver driven parallelization scheme often limits the capability of NASMAT to scale as it has access to limited memory and number of cores (often one core/thread) and often forces to implement macro solver specific changes to the platform. In this work, a partitioned task-parallel approach is adopted, where the parallelization strategy adopted for NASMAT is independent of the macro solver and the computational resources are managed independently. The programming architecture takes into account the hierarchy of multiple scales (task-dependence) and the heterogeneous nature (dynamic load balancing) of computation through implementation of a hierarchy-informed task parallel model. The partitioned nature of the framework further extends the “plug and play” capability of NASMAT. preCICE, an open-source library for coupling multiphysics solver in a partitioned manner, is adopted to integrate NASMAT with an external macro solver by implementing a NASMAT adapter for preCICE. Speedup and scalability of the framework is studied for micromechanical models of varying size.

task-parallel↗
DOE OSTI2025

Diffusion Model-Guided Inverse Design of Bimetallic Catalysts for Ammonia Decomposition

In the past decade, artificial intelligence and deep learning have played increasingly prominent roles in materials design and discovery. Among these, generative AI models, known for their ability to create unique and complex structures, have emerged as state-of-the-art tools for materials screening due to their high efficiency and low computational cost. In catalysis, one of the major challenges is identifying promising material candidates within an immense chemical space. This challenge can be addressed using generative approaches, such as diffusion-based inverse design models. In this study, we present a machine learning-guided workflow that employed a diffusion model for the inverse design of bimetallic alloy catalysts for low-carbon ammonia decomposition, a key reaction for ammonia emission control and sustainable hydrogen production. Catalyst candidates were evaluated using nitrogen adsorption energy as the key descriptor, inspired by multiscale modeling. The proposed workflow identified low-cost, environmentally friendly catalysts with excellent catalytic performance, which have been validated theoretically and experimentally. Our framework decoupled the generative and property-prediction components, enhancing both flexibility and accuracy in the catalytic material design process.

Adsorption↗
DOE OSTI2026

Machine-learning modeling of magnetization dynamics in quasi-equilibrium and driven metallic spin systems

Here, we present a perspective on recent progress in machine-learning (ML) force-field approaches for large-scale Landau–Lifshitz–Gilbert (LLG) simulations of metallic spin systems. Building on a generalization of the Behler–Parrinello (BP) architecture originally developed for quantum molecular dynamics, we develop scalable and transferable ML models that faithfully capture the complex, environment-dependent electron-mediated exchange fields characteristic of itinerant magnets. A central ingredient of this framework is the implementation of symmetry-aware magnetic descriptors based on group-theoretical bispectrum formalisms. Leveraging these ML force fields, LLG simulations faithfully reproduce hallmark non-collinear magnetic orders—such as the 120° and tetrahedral states—on the triangular lattice, and successfully capture the complex spin textures emerging in the mixed-phase states of a square-lattice double-exchange model under thermal quench. We further discuss a generalized potential theory that extends the BP formalism to incorporate both conservative and nonconservative electronic torques, thereby enabling ML models to learn nonequilibrium exchange fields from computationally demanding microscopic approaches such as nonequilibrium Green’s-function techniques. This extension yields quantitatively accurate predictions of voltage-driven domain-wall motion and establishes a foundation for quantum-accurate, multiscale modeling of nonequilibrium spin dynamics and spintronic functionalities.

Descriptors↗
DOE OSTI2026

Revealing EDL-driven reduction mechanisms in binary, ternary, and quaternary fluorinated electrolytes via an integrated MD–DFT–ML framework

Accurately predicting solid electrolyte interphase (SEI) formation requires explicitly resolving the electric double layer (EDL) structure, which deviates significantly from that of the bulk electrolyte. Although an established molecular dynamics (MD) and Density Functional Theory (DFT) framework can model SEI formation by evaluating reduction reactions of local clusters in the EDL, it suffers from a combinatorial computational bottleneck. To overcome this limitation, we introduce a machine-learning-accelerated simulation workflow (MD–DFT–ML), integrating a gradient-boosted regression model trained on EDL composition data to efficiently predict reduction potentials. We apply this framework to seven fluorinated electrolytes comprising fluorinated anions, a fluorinated ester solvent, two types of diluent (ion-solvating ester vs. non-solvating ether), and an FEC additive. The analysis shows that the EDL selectively accumulates cation-binding species; consequently, the non–cation-binding ether diluent rarely enters the EDL and makes minimal contributions to SEI formation. DFT calculations on statistically representative EDL clusters provide reduction potentials and fluorine-release pathways, while the ML model, which substantially reduces the DFT workload, predicts cluster reduction energies with a mean absolute error of 0.1 eV. The combined MD–DFT–ML approach also quantifies contributions from different sources to LiF formation in the SEI. This methodology establishes a generalizable route for multiscale modeling electrolyte and interphase design for next-generation electrochemical energy-storage systems.

DFT-MD-ML workflow↗
NASA NTRS2020

Hierarchical Coupling of Molecular Dynamics and Micromechanics to Predict the Elastic Properties of Three-Phase and Four-Phase Silicon Carbide Composites

The results obtained from previously conducted molecular dynamics analysis of silicon carbide (-SiC (6H, 4H, & 2H-SiC), -SiC (3C SiC)), silicon and boron nitride, were utilized as inputs in the MAC/GMC micromechanics software to model and evaluate the elastic properties of three-phase SiC/BN/SiC and four-phase SiC/BN/Si/SiC composites. This method of analysis eliminates the need for back-calculation of the apparent properties of the base constituents from the measured ceramic matrix composites properties. The multiscale models are validated against the available data in literature.

Aluko, Olanrewaju↗
NASA NTRS2011

Merging for Particle-Mesh Complex Particle Kinetic Modeling of the Multiple Plasma Beams

We suggest a merging procedure for the Particle-Mesh Complex Particle Kinetic (PMCPK) method in case of inter-penetrating flow (multiple plasma beams). We examine the standard particle-in-cell (PIC) and the PMCPK methods in the case of particle acceleration by shock surfing for a wide range of the control numerical parameters. The plasma dynamics is described by a hybrid (particle-ion-fluid-electron) model. Note that one may need a mesh if modeling with the computation of an electromagnetic field. Our calculations use specified, time-independent electromagnetic fields for the shock, rather than self-consistently generated fields. While a particle-mesh method is a well-verified approach, the CPK method seems to be a good approach for multiscale modeling that includes multiple regions with various particle/fluid plasma behavior. However, the CPK method is still in need of a verification for studying the basic plasma phenomena: particle heating and acceleration by collisionless shocks, magnetic field reconnection, beam dynamics, etc.

Lipatov, Alexander S.↗
NASA NTRSDate not supplied

Multiscale Prediction of Yarn Pullout Failure Mode in Unreinforced Textile Fabrics

Unreinforced woven fabrics have been implemented in a variety of high performance applications, including body armor, deployable structures, and as the reinforcement material in composites. Multiscale modeling techniques have significantly improved the capabilities of simulation-based tools to capture fabric mechanics efficiently and accurately, but often lack in their prediction of failure and require pairing with finite element analysis (FEA) software, limiting their application to the design of ‘fit-for-purpose’ materials. NASA’s Multiscale Analysis Tool (NASMAT) is a standalone multiscale program that has been traditionally used in the analysis of reinforced composites materials. More recently, it has been amended to simulate unreinforced fabric behavior by allowing the geometric state of the tows to change with applied loading due to the lack of a reinforcement material, such as the matrix seen in composites. Previous work has shown the ability of NASMAT to capture nonlinear macroscale behavior by predicting geometric changes in the state of each subcell as a function of the applied loading and allowing each subcell in the analysis to rotate according to these predicted changes, as well as predict nonlinear behavior due to the fiber breakage failure mode. In this work, the capability of predicting the onset and propagation of failure in plain woven fabrics in NASMAT is presented for the yarn pullout failure mode, which occurs when a fabric is loaded at an off-axis angle relative to the warp of weft tow direction. Yarn pullout behavior is initiated by determining the applied load in which the shear resistance of the contact area between yarn families is overcome. When failure is initiated, yarn pullout is determined to have occurred when the applied displacement, calculated from global strain, exceeds the deformed position of a given contact points between yarn families, determined from pin-joint kinematics. Contact points where pullout has occurred contribute to a global damage parameter used to modify the homogenized stiffness of the fabric, resulting in nonlinear behavior observed at the macroscale. The off-axis loading behavior and yarn pullout failure theory have been developed and implemented into NASMAT such that users can simulate off-axis tensile behavior of fabrics in a single, standalone multiscale tool. Simulations are compared to uniaxial tensile tests at various off-axis angles to demonstrate the capability of the tool in its prediction of both the onset of failure at each off-axis angles and the stress-strain behavior as failure progresses.

Materials↗
NASA NTRS2010

Multi-Scale Modeling of Global of Magnetospheric Dynamics

To understand the role of magnetic reconnection in global evolution of magnetosphere and to place spacecraft observations into global context it is essential to perform global simulations with physically motivated model of dissipation that is capable to reproduce reconnection rates predicted by kinetic models. In our efforts to bridge the gap between small scale kinetic modeling and global simulations we introduced an approach that allows to quantify the interaction between large-scale global magnetospheric dynamics and microphysical processes in diffusion regions near reconnection sites. We utilized the high resolution global MHD code BATSRUS and incorporate primary mechanism controlling the dissipation in the vicinity of reconnection sites in terms of kinetic corrections to induction and energy equations. One of the key elements of the multiscale modeling of magnetic reconnection is identification of reconnection sites and boundaries of surrounding diffusion regions where non-MHD corrections are required. Reconnection site search in the equatorial plane implemented in our previous studies is extended to cusp and magnetopause reconnection, as well as for magnetotail reconnection in realistic asymmetric configurations. The role of feedback between the non-ideal effects in diffusion regions and global magnetosphere structure and dynamics will be discussed.

Kuznetsova, M. M.↗
DOE OSTI2026

From Cell to System: Accelerated hpc Simulations of BESS Aging under Frequency Regulation and Arbitrage use cases

Lithium-ion battery energy storage systems (BESS) packs have emerged as a leading solution for grid-scale energy storage, enhancing resiliency and balancing load fluctuations. Yet, experimental characterization of large-format LIB packs-particularly to assess performance and degradation over hundreds of cycles - demands substantial hardware investment and multi-year testing campaigns. In this work, we couple a hierarchical, physics-based modeling framework agnostic to electrode chemistries with high-performance computing to accelerate systems level evaluation by upto two orders of magnitude. Building on the open-source liionpack platform, we implement cell, module, and pack-scale electrochemical models enriched with mechanistic aging mechanisms and deploy them on an HPC cluster to simulate 150−200kWh systems over 500 - 1,000 cycles with in days. We subject these virtual B ESS to both constant-current cycling and realistic grid service profiles spanning frequency regulation, ramp-rate support, and energy arbitrage-and quantify the resulting degradation patterns. Our results reveal that localized cell aging can induce substantial nonuniformity at module and pack levels, with service-specific cycling protocols driving distinct aging modes. This rapid, multiscale modeling approach provides a powerful design-space exploration tool for optimizing electrical architecture, control strategies, and operational schedules to prolong pack lifetime and lower total cost of ownership.

Ayalasomayajula, Surya [ORNL] (ORCID:0009000860788↗
DOE OSTI2024

E3SM: Improved Climate Prediction with Exascale Capability

The Energy Exascale Earth System Model (E3SM) project is an ongoing, state-of-the-science earth system modeling, simulation, and prediction effort that optimizes Department of Energy (DOE) computing resources to meet the science needs of the nation and the agency’s mission objectives. Climate simulation has become a proven tool for identifying and quantifying the impacts of climate change, but even greater accuracy is required at all levels to improve forecast precision. Understanding the impact of climate change on global and regional water cycles is one of the highest priorities and most difficult challenges in climate change prediction. As part of a subproject of DOE’s Exascale Computing Project, a multidisciplinary team including geophysical and computational scientists developed a multiscale modeling framework (MMF) to refine cloud representation in E3SM climate simulation on GPU accelerated supercomputers, making higher resolution, more computationally efficient predictions possible.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Predictive Chemical Kinetic Modeling: Where We Succeed, Where We Struggle, and What Comes Next

Chemical kinetic modeling plays a foundational role in fields ranging from energy to environmental science, pharmaceuticals, and advanced materials. The past two decades have seen remarkable progress, particularly in modeling gas-phase reactions for thermochemical processes, leading to impactful industrial applications such as steam cracking and air quality management. However, new challenges are emerging. The successful development of systematic methodologies for the description of gas-phase kinetics opens the possibility to apply the same approach to the study of more challenging systems. Here, we review recent advances, including ab initio transition state theory-based master equation estimation of elementary rates, automated mechanism generation, machine-learning-assisted kinetics, and uncertainty quantification, and discuss the advances needed to apply the same methodological approach in areas such as heterogeneous catalysis, electrochemistry, liquid-phase and solid-state reactivity, and multiscale model integration. We advocate for the development of targeted tools, especially methods that go beyond empirical tuning toward first-principles-based predictions. We highlight the need for accessible software and AIaugmented workflows to democratize modeling for industry and academia alike. In this perspective, we call attention to not only what has worked but also what remains unsolved, advocating to avoid overemphasizing successes in scientific works at the expense of realism. The next decade should focus on predictive capability, physical accuracy, and community infrastructure (e.g., databases and services) to enable innovation across diverse fields. We argue that kinetic modeling, properly equipped, can accelerate discovery far beyond its traditional domains.

ab initio calculations↗
NASA NTRSDate not supplied

A Partitioned -Task Parallel Implementation of the NASA Multiscale Analysis Tool for High Performance Computing

The NASA Multiscale Analysis Tool (NASMAT) is a “plug and play” software package that allows users to conduct massively multiscale modeling of hierarchical and nonlinear materials. This work extends the scalability and improves the High Performance Computing friendliness of NASMAT by adopting a Partitioned Task-Parallel approach. Interoperability of NASMAT with external software is enhanced through preCICE, a open source library for multiphysics coupling in a partitioned manner. Enhancement through preCICE allows for easy integration of NASMAT to other macro solvers and dissociates the parallelization strategy adopted within NASMAT from the macro solver. The task-parallel framework based on Master-Worker approach is implemented as the parallelization scheme. The scheme accounts for hierarchy of multiple scales (task-dependence) and heterogeneous nature (dynamic load balancing) of computations. The applicability and scalability of the framework will be evaluated by analyzing large scale engineering problems through massively multiscale methods.

NASMAT↗