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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 631 records · Page 35
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Integrated Multiscale Model for Design of Robust 3D Solid-state Lithium Batteries

In FY23, we successfully established the multiscale modeling framework for probing the effects of materials microstructure on cell performance of 3D solid-state batteries. The framework covers physicochemical processes co-evolving at the atomistic and microstructure scales. Our simulations revealed the mechanism of initial interfacial degradation, formation of secondary phases, and the structure-property relationship for ion transport and mechanical stability at the interface. In addition, we also established the microstructure-performance relationships by performing sensitivity tests of various microstructure features and extracting their impact on cell performance during charge-discharge cycles. We have successfully applied our multiscale, multiphysics modeling capability to common electrode and electrolyte materials that are of interests to VTO and the experimental teams within the US-Germany collaboration. The insights we obtained from these simulations provide valuable design principles to optimize materials properties for advanced 3D solid-state batteries.

25 ENERGY STORAGE↗
DOE OSTI2019

Multiscale Modeling of Microstructural Evolution in Fused-Coating Additive Manufacturing

A quantitative phase field model with adaptive-computational-domain-expansion (ACDE) method was developed to simulate the microstructural evolution in fused-coating additive manufacturing process. A heat transfer and fluid flow model was established to investigate the solidification behavior of the molten pool in a single deposited layer. The solidification parameters such as temperature gradient and solidification rate were calculated from the macroscopic model and then fed into the phase field model to get the microstructure at different positions within a single deposited layer. Columnar dendrites were formed at the bottom of the deposited layer, and equiaxed dendrites appeared in the upper part of the layer. The ACDE method is used to improve the simulation efficiency. The metallographic experiments and energy-dispersive spectrometer analysis for composition were conducted on the fused-coating specimen, and the results were in good accordance with the simulations.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Isogeometric large-eddy simulations of turbulent particle-laden flows

In recent years, isogeometric analysis (IGA) has attracted significant attention from the computational mechanics community due to its ability to integrate design and analysis. Besides, IGA is also a higher-order discretization technique for solving partial differential equations, showing high approximation capability per degree of freedom. In this paper, we extend the application realm of IGA to particle-laden flows based on Eulerian–Eulerian description that couples Navier–Stokes equations with a density transport equation through a Boussinesq approximation. The coupled systems are solved by using quadratic non-uniform rational B-spline (NURBS) functions and a recently developed residual-based variational multiscale (VMS) formulation, which introduces coupling between the fine velocity scales and density equation residuals. We deploy the proposed approach to perform large-eddy simulations (LES) of dilute particle-laden flows over a flat surface at Reynolds number = 10,000. We compare the simulation results against direct numerical simulation (DNS) results from the literature. We find that combining VMS and IGA, the proposed approach enables accurate prediction of a wide range of flow/particle statistics with a relatively lower mesh resolution.

Mathematics↗
NASA NTRS1996

Kinetic Space Weather: Toward a Global Hybrid Model of the Polar Ionosphere-Lower Magnetosphere Plasma Transport

During the indicated period of performance, we had a number of publications concerned with kinetic polar ionosphere-lower magnetosphere plasma transport. For the IUGG 1991-4 Quadrennial Report, we reviewed aspects of U.S. accomplishments concerned with polar plasma transport, among other issues. In another review, we examined the computer simulations of multiple-scale processes in space plasmas, including polar plasma outflow and transport. We also examined specifically multiscale processes in ionospheric outflows. We developed a Generalized Semi-Kinetic(GSK) model for the topside-lower magnetosphere which explored the synergistic action of wave heating and electric potentials in the formation of auroral Ion conics, in particular the "pressure cooker" mechanism. We extended the GSK model all the way down to 120 km and applied this code to illustrate the response of the ionosphere- magnetosphere to soft-electron precipitation and convection-driven frictional ion heating, respectively. Later, the convection-driven heating work was extended to a paper for the Journal of Geophysical Research. In addition to the above full published papers, we also presented the first developments of the coupled fluid-semikinetic model for polar plasma transport during this period. The results from a steady-state treatment were presented, with the second presentation being concerned with the effects of photo-electrons on the polar wind, and the first garnering an outstanding student paper award from the American Geophysical Union. We presented the first results from a time-dependent version of this coupled fluid-semikinetic model.

Horwitz, James L.↗
DOE OSTI2022

A view on the current and future impact of research reactors

Full text of publication follows. The current fleet of nuclear research reactors worldwide is nearly 70 years old. These reactors have proven to be extremely valuable tools of nuclear science and engineering with a broad and interdisciplinary impact. To date, research reactors are utilized as tools for understanding the physics, operations, and safety of nuclear fission systems. In addition, they are used as intense sources of radiation in support of irradiation testing and nondestructive examination of materials. As this fleet of reactors ages, an urgent need exists to establish new facilities that can propel the benefit of these reactors into the 21. century. In fact, an opportunity exists to build research reactors based on technology concepts that are being considered for nuclear energy reactors. This may include high temperature gas cooled and/or molten salt based advanced and micro reactor concepts. Such future reactors should be designed to maintain the broad utility of current reactors in research and education. However, modern research reactors can be purposefully designed and instrumented to access neutronic and thermal hydraulic information that would support the development and validation of reactor multi-physics modeling and simulation techniques. In this case, the entire phenomenological paradigm of the reactor may be captured to understand the neutronic multiscale and its impact on operations and safety. Moreover, the generated data can be channeled to drive anticipatory examination of the state of the reactor. In general, a symbiotic relation may be envisioned between the modern research reactor and power reactor fleets, which could facilitate the safe and efficient implementation of clean nuclear energy. (author)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
NASA NTRS2015

RACORO Continental Boundary Layer Cloud Investigations: 1. Case Study Development and Ensemble Large-Scale Forcings

Observation-based modeling case studies of continental boundary layer clouds have been developed to study cloudy boundary layers, aerosol influences upon them, and their representation in cloud- and global-scale models. Three 60 h case study periods span the temporal evolution of cumulus, stratiform, and drizzling boundary layer cloud systems, representing mixed and transitional states rather than idealized or canonical cases. Based on in situ measurements from the Routine AAF (Atmospheric Radiation Measurement (ARM) Aerial Facility) CLOWD (Clouds with Low Optical Water Depth) Optical Radiative Observations (RACORO) field campaign and remote sensing observations, the cases are designed with a modular configuration to simplify use in large-eddy simulations (LES) and single-column models. Aircraft measurements of aerosol number size distribution are fit to lognormal functions for concise representation in models. Values of the aerosol hygroscopicity parameter, kappa, are derived from observations to be approximately 0.10, which are lower than the 0.3 typical over continents and suggestive of a large aerosol organic fraction. Ensemble large-scale forcing data sets are derived from the ARM variational analysis, European Centre for Medium-Range Weather Forecasts, and a multiscale data assimilation system. The forcings are assessed through comparison of measured bulk atmospheric and cloud properties to those computed in "trial" large-eddy simulations, where more efficient run times are enabled through modest reductions in grid resolution and domain size compared to the full-sized LES grid. Simulations capture many of the general features observed, but the state-of-the-art forcings were limited at representing details of cloud onset, and tight gradients and high-resolution transients of importance. Methods for improving the initial conditions and forcings are discussed. The cases developed are available to the general modeling community for studying continental boundary clouds.

Boundary layers↗
NASA NTRS2013

Experimental Characterization and Simulation of Slip Transfer at Grain Boundaries and Microstructurally-Sensitive Crack Propagation

A systematic study of crack tip interaction with grain boundaries is critical for improvement of multiscale modeling of microstructurally-sensitive fatigue crack propagation and for the computationally-assisted design of more durable materials. In this study, single, bi- and large-grain multi-crystal specimens of an aluminum-copper alloy are fabricated, characterized using electron backscattered diffraction (EBSD), and deformed under tensile loading and nano-indentation. 2D image correlation (IC) in an environmental scanning electron microscope (ESEM) is used to measure displacements near crack tips, grain boundaries and within grain interiors. The role of grain boundaries on slip transfer is examined using nano-indentation in combination with high-resolution EBSD. The use of detailed IC and EBSD-based experiments are discussed as they relate to crystal-plasticity finite element (CPFE) model calibration and validation.

Gupta, Vipul↗
DOE OSTI2018

Plasma Surface Interactions: Bridging from the Surface to the Micron Frontier through Leadership Class Computing (Final Technical Progress Report)

The performance demands on plasma-facing components (PFCs) in future fusion power plants are beyond the capability of current materials. In defining the plasma-surface interaction (PSI), it is evident that three coupled spatial regions influence PFC materials evolution and performance. These regions consist of (1) the edge and scrape-off layer region of the plasma, (2) the near-surface material response to extreme thermal and particle fluxes under the influence of, and feedback to, the plasma sheath, and (3) the structural material’s response to an intense, 14 MeV peaked neutron spectrum, which produces very high concentrations of transmuted elements through (n,p) and (n,α) reactions and structural material property degradation. The objective of this project is to develop and deploy validated, high-performance simulation tools capable of predicting the performance of tungsten-based plasma-facing components (PFCs) in a burning fusion plasma environment, which includes modeling surface morphology evolution in either erosion or re-deposition regimes, and the recycling of hydrogen species. This requires the development of a leadership-scale computational code to predict PFC behavior that is well integrated to a suite of multiscale modeling techniques to bridge the scales needed to address complex physical and computational issues at the plasma surface interface and the transition region below the surface where neutron damage processes in the bulk dominate material behavior. Successful completion of this project will provide PFC simulation tools to evaluate steady-state performance of tungsten-based PFC and divertor components in burning plasma environments. This will enable the identification of critical experiments to confirm whether practical PFC solutions exist for magnetic fusion energy beyond ITER. More specifically, the research activities within this project focus on two broadly defined research thrusts: 1) Developing a new simulation code, Xolotl-PSI to predict PFC operating lifetime and performance, that is specifically designed to take advantage of leadership class computing facilities; and 2) Integrating and applying discrete particle-based, as well as continuum-based, multiscale modeling techniques to provide scientific discovery of the mechanisms controlling PFC and bulk materials evolution under fusion plasma and 14-MeV neutron exposure; in this thrust, the challenge of scale-bridging between atomistic/microstructural modeling and the continuum-scale of PFC device performance is achieved through multiscale modeling techniques. Throughout the grant period, research at UMass Amherst focused on the atomic-scale analysis of the dynamics and kinetics (transport and reactions) of small mobile helium clusters near surfaces and grain boundaries in plasma-exposed tungsten, as well as the proper parameterization and incorporation of these processes into our SciDAC team’s continuum-level cluster dynamics code (Xolotl). Our work also included characterization of large-scale molecular-dynamics (MD) simulation results of helium implantation into tungsten based on the findings of our analysis and comparisons of Xolotl simulation predictions with the large-scale MD simulation results for Xolotl validation purposes; emphasis was placed on the impact of helium cluster dynamics/kinetics on tungsten surface morphology, near-surface tungsten structure, and helium retention. Furthermore, our work included initiation of a research program on evaluating the impact of structural defects in tungsten due to plasma exposure (such as helium nanobubbles) on tungsten’s thermophysical properties, focusing on lattice thermal conductivity. Our studies contributed to a fundamental understanding of the effects of plasma-surface interactions on the dynamical response of plasma-facing materials in nuclear fusion devices and the development of predictive hierarchical multiscale computational tools for the quantitative description of the material’s dynamical response to plasma exposure.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Modeling Nanoconfinement Effects Using Active Learning

Predicting the spatial configuration of gas in nanopores of is relevant in applications such as fluid flow forecasting and hydrocarbon reserves estimation. For example, shale reservoirs have suffered from computationally intractable multiscale problems, since fluid properties such as viscosity, density, and adsorption must be calculated by using expensive molecular dynamics (MD) simulations within each nanopore, whereas flow through these connected nanopores must be simulated at the micrometer scale. We utilize machine learning techniques to quickly and accurately model nanoscale confinement effects as an important step toward bridging the nano and micro scales. Our workflow is based on building and training physics-based deep-neural-networks models by learning from a database of MD calculations. The model accounts for the adsorption phenomenon by predicting the statistical distribution of gas inside nanopores. Because large databases of MD calculations are expensive to create, we investigate active learning (AL) as a data set construction strategy. In this workflow, new data are selected based on the model uncertainty via the query-by-committee approach. We show that our workflow obtains accurate models that generalize to real scanning electron microscopy geometries with 1/10th of the number of MD calculations required vs random data set generation. Our method enables the possibility of modeling nanoconfinement effects at the mesoscale, where complex connected sets of nanopores affect flow.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Multiscale Modeling Framework for Lithium Nucleation in 3D Porous Carbon Anodes

Porous carbon scaffolds offer a promising route for mitigating non-uniform lithium (Li) plating to enhance the safety and longevity of Li metal batteries. However, the influence of microstructural morphology on Li nucleation is not well understood. Here, we present a multiscale modeling framework to investigate how the porous microstructure of carbon materials affects Li nucleation behavior. Ab initio molecular dynamics simulations quantify the nucleation energy barriers of Li on graphene as a function of Li content, surface curvature, and applied potential, providing key parameters for a classical nucleation theory (CNT) model. From macroscale half-cell simulations, we obtained Li concentration and electrical potential profiles to define boundary conditions for mesoscopic simulations. At the mesoscale, three distinct synthetic 3D microstructures with different porosities and characteristic feature sizes are generated to resolve local distributions of Li flux, current density, and mechanical stress. These outputs are integrated into the CNT model to map spatial variation in nucleation rates. Our findings reveal trade-offs between suppressing nucleation rates and achieving spatial uniformity, offering design guidelines for optimizing porous carbon anodes to balance nucleation control and mechanical integrity.

Materials science↗
DOE OSTI2020

Advancing Scientific Productivity through Better Scientific Software: Developer Productivity and Software Sustainability Report

The Exascale Computing Project (ECP) provides a unique opportunity to advance computational science and engineering (CSE) through an accelerated growth phase in extreme-scale computing. Central to the project is the development of next-generation applications and software technologies that can exploit emerging architectures for optimal performance and provide high-fidelity, multiphysics, multiscale capabilities. However, disruptive changes in computer architectures and the complexities of tackling new frontiers in extreme-scale modeling, simulation, and analysis present daunting challenges to the productivity of software developers and the sustainability of software artifacts. Members of the CSE community - especially at extreme scales but more broadly at all scales of computing - face an urgent need to improve developer productivity, positively impacting product quality, development time, and staffing resources, and software sustainability, reducing the cost of maintaining, sustaining, and evolving software capabilities.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2004

Stress Distribution During Deformation of Polycrystalline Aluminum by Molecular-Dynamics and Finite-Element Modeling

In this paper, a multiscale modelling strategy is used to study the effect of grain-boundary sliding on stress localization in a polycrystalline microstructure with an uneven distribution of grain size. The development of the molecular dynamics (MD) analysis used to interrogate idealized grain microstructures with various types of grain boundaries and the multiscale modelling strategies for modelling large systems of grains is discussed. Both molecular-dynamics and finite-element (FE) simulations for idealized polycrystalline models of identical geometry are presented with the purpose of demonstrating the effectiveness of the adapted finite-element method using cohesive zone models to reproduce grain-boundary sliding and its effect on the stress distribution in a polycrystalline metal. The yield properties of the grain-boundary interface, used in the FE simulations, are extracted from a MD simulation on a bicrystal. The models allow for the study of the load transfer between adjacent grains of very different size through grain-boundary sliding during deformation. A large-scale FE simulation of 100 grains of a typical microstructure is then presented to reveal that the stress distribution due to grain-boundary sliding during uniform tensile strain can lead to stress localization of two to three times the background stress, thus suggesting a significant effect on the failure properties of the metal.

Yamakov, V.↗
NASA NTRS2011

Modeling and Characterization of Damage Processes in Metallic Materials

This paper describes a broad effort that is aimed at understanding the fundamental mechanisms of crack growth and using that understanding as a basis for designing materials and enabling predictions of fracture in materials and structures that have small characteristic dimensions. This area of research, herein referred to as Damage Science, emphasizes the length scale regimes of the nanoscale and the microscale for which analysis and characterization tools are being developed to predict the formation, propagation, and interaction of fundamental damage mechanisms. Examination of nanoscale processes requires atomistic and discrete dislocation plasticity simulations, while microscale processes can be examined using strain gradient plasticity, crystal plasticity and microstructure modeling methods. Concurrent and sequential multiscale modeling methods are being developed to analytically bridge between these length scales. Experimental methods for characterization and quantification of near-crack tip damage are also being developed. This paper focuses on several new methodologies in these areas and their application to understanding damage processes in polycrystalline metals. On-going and potential applications are also discussed.

Glaessgen, E. H.↗
NASA NTRSDate not supplied

Earth System Digital Twins (ESDT) Technology for NASA Earth Science

For NASA's Advanced Information Systems Technology (AIST) Program, an Earth System Digital Twin (ESDT) is defined as an interactive and integrated multidomain, multiscale, digital replica of the state and temporal evolution of Earth systems. It dynamically integrates: relevant Earth system models and simulations; other relevant models (e.g., related to the world's infrastructure); continuous and timely (including near real time and direct readout) observations (e.g., space, air, ground, over/underwater, Internet of Things (IoT), socioeconomic); long-time records; as well as analytics and artificial intelligence tools. Effective ESDTs enable users to run hypothetical scenarios to improve the understanding, prediction of and mitigation/response to Earth system processes, natural phenomena and human activities as well as their many interactions. An ESDT is a type of integrated information system that, for example, enables continuous assessment of impact from naturally occurring and/or human activities on physical and natural environments. AIST ESDT strategic goals are to: 1. Develop information system frameworks to provide continuous and accurate representations of systems as they change over time; 2. Mirror various Earth Science systems and utilize the combination of Data Analytics, Artificial Intelligence, Digital Thread, and state-of-the-art models to help predict the Earth’s response to various phenomena; 3. Provide the tools to conduct "what if" investigations that can result in actionable predictions. The AIST ESDT thrust is developing capabilities toward the development of future digital twins of the Earth or of subcomponents of the Earth. This will enable the development of an overarching framework that will integrate New Observing Strategies (NOS) to enable new observation measurements, i.e., multi-source, coordinated, dynamic and responsive to needs and requests defined by Analytic Collaborative Frameworks (ACF) that enable agile science investigations fusing and analyzing very large amounts of diverse data. NOS and ACF capabilities along with open access to various science, infrastructure and human data, interconnected modeling, data assimilation, simulations, surrogate modeling, high-performance computing and advanced visualization, will define a powerful framework that could be utilized for local, regional or global and/or thematic digital twins. This presentation will describe a general overview of the AIST ESDT vision including prior work done in the areas of NOS and ACF as well as current and upcoming ESDT projects.

Jacqueline Le Moigne↗
DOE OSTI2024

CFD simulations of Molten Salt Fast Reactor core cavity flows

Computational Fluid Dynamics (CFD) has become increasingly important in the research and development of advanced nuclear reactors. Here, in the current study, extensive CFD simulations were conducted for the coolant flow in Molten Salt Fast Reactor (MSFR) core models using the state-of-the-art spectral element flow solver Nek5000 and multiscale coarse-mesh thermal-hydraulic software Pronghorn. The underlying motivation is to seek an in-depth understanding of how the internal velocity distribution can be influenced by the MSFR core cavity shape, the Reynolds number, turbulence modeling options and the inlet boundary conditions. The CFD techniques involved in this investigation range from coarse-mesh CFD, RANS modeling, to the high-fidelity LES calculations. Specifically, a series of RANS simulations were performed for the 2-D axisymmetric core model and 3-D wedge domains to study the flow distribution inside the MSFR core. It is observed that a proper representation of the MSFR inlet channel duct is important for the prediction of internal flow distribution. It is also showcased here how researchers can leverage the Nek5000 CFD results to calibrate more efficient coarse-mesh CFD tools, like Pronghorn, for the actual MSFR design needs. Moreover, this paper highlights a 3-D LES model for an entire MSFR core using the spectral element method and demonstrates the feasibility of this modeling approach. The readiness and potential limitations of the RANS approach are examined with respect to the high-fidelity LES simulations. The present investigation lays a solid foundation as we are leveraging the high-fidelity CFD capabilities to inform MSFR design efforts.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2008

Multiscale Modeling of Intergranular Fracture in Aluminum: Constitutive Relation For Interface Debonding

Intergranular fracture is a dominant mode of failure in ultrafine grained materials. In the present study, the atomistic mechanisms of grain-boundary debonding during intergranular fracture in aluminum are modeled using a coupled molecular dynamics finite element simulation. Using a statistical mechanics approach, a cohesive-zone law in the form of a traction-displacement constitutive relationship, characterizing the load transfer across the plane of a growing edge crack, is extracted from atomistic simulations and then recast in a form suitable for inclusion within a continuum finite element model. The cohesive-zone law derived by the presented technique is free of finite size effects and is statistically representative for describing the interfacial debonding of a grain boundary (GB) interface examined at atomic length scales. By incorporating the cohesive-zone law in cohesive-zone finite elements, the debonding of a GB interface can be simulated in a coupled continuum-atomistic model, in which a crack starts in the continuum environment, smoothly penetrates the continuum-atomistic interface, and continues its propagation in the atomistic environment. This study is a step towards relating atomistically derived decohesion laws to macroscopic predictions of fracture and constructing multiscale models for nanocrystalline and ultrafine grained materials.

Yamakov, V.↗
DOE OSTI2022

Modular Approach for the Synthesis of Bottlebrush Diblock Copolymers from Poly(Glycidyl Methacrylate)-block-Poly(Vinyldimethylazlactone) Backbones

A strategy that enables the facile synthesis of bottlebrush block copolymers with flexible backbones was developed. A demonstration of the strategy’s utility was carried out by grafting end-functionalized polymethylmethacrylate (PMMA) and polystyrene (PS) to the dually reactive block copolymer, poly(glycidyl methacrylate)-block-poly(vinyldimethylazlactone) (PGMA-b-PVDMA). Five different bottlebrush diblock copolymers were investigated by size-exclusion chromatography (SEC), 1H NMR, Fourier transform infrared (FT-IR), differential scanning calorimetry (DSC), X-ray scattering methods, atomic force microscopy (AFM), rheology and computational simulations using molecular dynamics (MD), and self-consistent field theory (SCFT). A relationship between the glass transition temperature and the fraction of chain ends was demonstrated by DSC and highlights the potential of this synthetic method to tailor polymer properties. All five samples were found to be in a disordered phase exhibiting multiscale structures revealed by two broad peaks in small-angle X-ray scattering (SAXS) that can be attributed to graft-to-graft and backbone-to-backbone density correlations using MD simulations. The SCFT-based simulations justify the observation of a disordered phase due to its stabilization by the grafts. Additionally, this modular approach can be easily extended to other grafts, including responsive, conducting, and charged polymers with the prerequisite end groups. The versatility and ease of assembling these functional bottlebrushes constitute a powerful “toolbox” method for the rapid and scalable synthesis of novel bottlebrush block copolymers with desired properties.

36 MATERIALS SCIENCE↗