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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 1,099 records · Page 61
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Influence of loading control on strain bursts and dislocation avalanches at the nanometer and micrometer scale

Through three-dimensional discrete dislocation dynamics simulations, we show that by tuning the mode of external loading, the collective dynamics of dislocations undergo a transition from driven avalanches under stress control to quasiperiodic oscillations under strain control. We directly correlate measured intermittent plastic events with internal dislocation activities and collective dynamics. Under different loading modes, the roles of the weakest dislocation source and the defect population trend are significantly different. This finding raises new possibilities of controlling correlated dislocation activities and obtaining a low defect density in nanostructured devices by tuning external constraints. In addition, the effect of machine stiffness comes to light. The statistical analysis of the burst magnitude is revisited and carefully discussed. Self-organized criticality and scale-free statistics of strain bursts are obeyed under stress control. However, this behavior is shown to break down under strain control. Rapid stress drops under pure strain control force truncation of dislocation avalanches, leading to a dynamical transition to quasiperiodic oscillations.

3-dimensional systems↗
DOE OSTI2015

Formation, spin-up, and stability of field-reversed configurations

Formation, spontaneous spin-up and stability of theta-pinch formed field-reversed configurations are studied self-consistently in three dimensions with a multiscale hybrid model that treats all plasma ions as full-orbit collisional macro-particles and the electrons as a massless quasineutral fluid. The end-to-end hybrid simulations for the first time reveal poloidal profiles of implosion-driven fast toroidal plasma rotation and demonstrate three well-known discharge regimes as a function of experimental parameters: the decaying stable configuration, the tilt unstable configuration and the nonlinear evolution of a fast growing tearing mode.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Investigating the Crosslinking, Degradation, and Adhesion Behavior of Photovoltaic Encapsulants Under Thermal Accelerated Aging

Degradation of photovoltaic (PV) module encapsulant characteristics that lead to mechanical embrittlement and delamination remains a cause of failure in solar installations. A multiscale reliability model connecting the encapsulant mechanical and fracture properties to the degraded molecular structure and interfacial bonding to adjacent solar cell and glass substrates was previously published. The model, developed primarily for poly(ethylene-co-vinyl acetate) acetate (EVA) encapsulants, remains to be experimentally validated. Determining the degradation and crosslinking kinetics of alternative encapsulants, such as polyolefin elastomer (POE) and EVA/POE/EVA composites (EPE), can generalize the model. In this work, we subject fully cured EVA, POE, and EPE encapsulants to accelerated thermal aging to determine how high temperatures impact reaction kinetics. An increase in gel content (crosslinking) and decrease in crystallinity of the encapsulants under hot-aerobic (90 degrees C, 22% RH) and hot-anaerobic (90 degrees C, sealed in N 2 air) aging were observed, even in the absence of UV and crosslinking initiators. Fourier transform infrared spectroscopy (FTIR)-attenuated total reflectance analysis showed insignificant encapsulant degradation, demonstrating the critical role of UV and moisture in accelerating degradation. Adhesion testing performed on coupon-level specimens (cell/encapsulant/glass laminates) showed decreases in adhesion energy, Gc , from 5000 h of hot-dry (90 degrees C, ~1% RH) and hot-humid (90 degrees C, 60% RH) aging. POE coupons demonstrated the best stability, followed by EPE then EVA. For EVA and POE, hot-humid aged coupons experienced a larger decrease in Gc due to enhanced hydrolytic degradation. Hot-dry aging condition demonstrated that thermal degradation of the interface could be significant even if the encapsulant experiences negligible degradation in the absence of UV and elevated humidity.

accelerated aging↗
DOE OSTI2022

Perspective—Lithium Metal Nucleation and Growth on Conductive Substrates: A Multi-Scale Understanding from Atomistic, Nano-, Meso-, to Micro-Scales

Reversible lithium (Li) deposition and stripping on conductive substrates like copper is vital for long-life high-energy rechargeable Li batteries. The reversibility is believed hindered by solid electrolyte interphase (SEI) formation and Li dendritic growth. Via in situ, operando cryo-microscopy and molecular dynamics simulation, we discovered amorphous Li before a disorder-order phase transition to bcc phase. The kinetics plays a significant role in Li nucleation and morphology evolution. This perspective on Li nucleation and growth from atomistic to nano- (<20 nm), meso- (20–100 nm), and micro-scales (>100 nm) provides a practical guidance on regulating dense Li deposits reversibly for long life performance.

25 ENERGY STORAGE↗
DOE OSTI2019

Quantitative Nanoscale 3D Imaging of Intergranular Corrosion of 304 Stainless Steel Using Hard X-Ray Nanoprobe

Multi-modal imaging, which visualizes changes in the structure and chemistry of the same region of interest in materials by combining various techniques, is becoming attractive to material scientists. Here, we describe a multi-modal approach to investigate intergranular (IG) corrosion of sensitized stainless steels using synchrotron-based nanoscale X-ray imaging with sensitivity to microstructure and chemical composition. Three-dimensional tomography of 304 stainless steel samples deteriorated by IG corrosion, was carried out using X-ray fluorescence and differential phase contrast imaging. These findings were further supported with surface imaging and chemical analysis using scanning electron microscopy and energy dispersive X-ray spectroscopy. The combined quantitative structural and chemical analysis indicates that chromium segregates along grain boundaries, cracking is due to IG corrosion, and Cr-enrichment occurs on the cracked surfaces. Such quantitative 3D imaging of Cr 23 C 6 nucleation at grain boundaries and Cr enriched oxides at cracked surfaces is a powerful tool to correlate IG corrosion mechanisms at nanoscale with buried grain boundary structure and alloy composition. Such understanding of IG corrosion mechanisms is critical for both the development of predictive multiscale corrosion models, and the engineering of corrosion resistant materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Tardigrade-examples V0.1.0

Tardigrade-examples is a repository of computational workflows that exercise the Tardigrade software package. The Tardigrade software package is an implementation of Eringen’s micromorphic continuum theory with capabilities to support multiscale material modeling. These capabilities include homogenization through the Micromorphic Filter, calibration of micromorphic material models, and macroscale simulation in Tardigrade-MOOSE. This repository investigates continuum upscaling of various direct numerical simulations (DNS) conducted in Abaqus finite element (FE), Ratel FE, and GEOS material point method (MPM) software. Verification of the upscaling workflow is first investigated by considering DNS of trivial stress states for homogeneous materials, results of which indicate that classical continuum behavior is recovered as expected. DNS of heterogeneous materials are then considered.

Allard, Thomas↗
DOE OSTI2026

MATEY

Scalable open-source codebase for developing spatiotemporal foundation models for multiscale multiphysics systems

Zhang, Pei [Oak Ridge National Laboratory] (000000↗
DOE OSTI2019

A Nonlinear Theory of Atmospheric Blocking: A Potential Vorticity Gradient View

In this paper, an extended nonlinear multiscale interaction model of blocking events in the equivalent barotropic atmosphere is used to investigate the effect of a slowly varying zonal wind in the meridional direction on dipole blocking that is regarded as a nonlinear Rossby wave packet. It is shown that the meridional gradient of potential vorticity [Formula: see text] prior to the blocking onset, which is related to the background zonal wind and its nonuniform meridional shear, can significantly affect the lifetime, intensity, and north–south asymmetry of dipole blocking, while the blocking dipole itself is driven by preexisting incident synoptic-scale eddies. The magnitude of the background PV y determines the energy dispersion and nonlinearity of blocking. It is revealed that a small background PV y is a prerequisite for strong and long-lived eddy-driven blocking that behaves as a persistent meandering westerly jet stream, while the blocking establishment further reduces the PV y within the blocking region, resulting in a positive feedback between blocking and PV y . When the core of the background westerly jet shifts from higher to lower latitudes, the blocking shows a northwest–southeast-oriented dipole with a strong anticyclonic anomaly to the northwest and a weak cyclonic anomaly to the southeast as its northern pole moves westward more rapidly and has weaker energy dispersion and stronger nonlinearity than its southern pole because of the smaller PV y in higher latitudes. The opposite is true when the background jet shifts toward higher latitudes. The asymmetry of dipole blocking vanishes when the background jet shows a symmetric double-peak structure. Thus, a small prior PV y is a favorable precursor for the occurrence of long-lived and large-amplitude blocking.

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

Prediction of cccDNA dynamics in hepatitis B patients by a combination of serum surrogate markers

Quantification of intrahepatic covalently closed circular DNA (cccDNA) is a key for evaluating an elimination of hepatitis B virus (HBV) in infected patients. However, quantifying cccDNA requires invasive methods such as a liver biopsy, which makes it impractical to access the dynamics of cccDNA in patients. Although HBV RNA and HBV core-related antigens (HBcrAg) have been proposed as surrogate markers for evaluating cccDNA activity, they do not necessarily estimate the amount of cccDNA. Here, we employed a recently developed multiscale mathematical model describing intra- and intercellular viral propagation and applied it in HBV-infected patients under treatment. We developed a model that can predict intracellular HBV dynamics by use of extracellular viral markers, including HBsAg, HBV DNA, and HBcrAg in peripheral blood. Importantly, the model prediction of the amount of cccDNA in patients over time was confirmed to be well correlated with the data for quantified cccDNA by paired liver biopsy. Thus, our method combining classic and emerging surrogate markers enables us to predict the decay dynamics of cccDNA in patients undergoing treatment.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2022

On the frontiers of coupled extreme environments

Coupled extreme environments pose among the highest demands on materials, stressing the limits of temperature, pressure, electric and magnetic fields, atomic displacement rates, and chemical potentials that can be simultaneously sustained. Here, this issue highlights exciting new materials science methods that will enable rapid progress in what has traditionally been the most difficult materials arena. New opportunities in artificial intelligence, multi-physics simulations capabilities, the use of extreme conditions to synthesize novel materials, and our ability to interrogate materials under relevant conditions provide new avenues to understand and design new materials.

36 MATERIALS SCIENCE↗
DOE OSTI2015

The center for multiscale plasma dynamics

This final report describes research performed in Princeton University, led by Professor Yannis G. Kevrekidis, over a period of six years (August 1, 2014 to July 31, 2010, including a one-year, no-cost extension) as part of the Center for Multiscale Plasma Dynamics led by the University of Maryland. The work resulted in the development and implementation of several multiscale algorithms based on the equation-free approach pioneered by the PI, including its applications in plasma dynamics problems. These algoriithms include coarse projective integration and coarse stability/bifurcation computations. In the later stages of the work, new links were made between this multiscale, coarse-graining approach and advances in data mining/machine learning algorithms.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Adv. Simulation for Additive Manufacturing: 11/2014 Wkshp. Report for U.S. DOE/EERE/AMO

The overarching question for the workshop was as following: How do we best utilize advanced modeling and high-performance computing (HPC) to address key challenges and opportunities in order to realize the full potential of additive manufacturing; and what are the key challenges of additive manufacturing to which modeling and simulation can contribute solutions, and what will it take to meet these challenges?

42 ENGINEERING↗
DOE OSTI2016

Energy Storage Annual Progress Report for FY15

The Energy Storage research and development (R&D) subprogram within the DOE Vehicle Technologies Office (VTO) provides support and guidance for projects focusing on batteries for plug-in electric vehicles (PEVs) in support of the EV Everywhere Grand Challenge. PEVs could have a significant impact on the nation's goal of reducing dependence on imported oil and gaseous pollutant emissions. The Energy Storage program targets overcoming technical barriers to enable market success, including: (1) significantly reducing battery cost; (2) increasing battery performance (power, energy, durability); (3) reducing battery weight and volume; and (4) increasing battery tolerance to abusive conditions such as short circuit, overcharge, and crush. The National Renewable Energy Laboratory (NREL) supports the VTO's Energy Storage program by evaluating the thermal performance of cells and packs, developing electrochemical-thermal models to accelerate the design cycle for developing batteries, investigating the behavior of lithium-ion batteries under abuse conditions such as crush, enhancing the durability of electrodes by coatings such as atomic layer deposition, synthesis of materials for higher energy density batteries, and conducting techno-economic analysis of batteries in various electric-drive vehicles. This report describes the progress made by NREL on the research and development projects funded by the DOE VTO Energy Storage subprogram in FY15.

25 ENERGY STORAGE↗
DOE OSTI2016

NEAMS-IPL MOOSE Framework Activities

The Multiapp Picard iteration Milestone’s purpose was to support a framework level “tight-coupling” method within the hierarchical Multiapp’s execution scheme. This new solution scheme gives developers new choices for running multiphysics applications, particularly those with very strong nonlinear effects or those requiring coupling across disparate time or spatial scales. Figure 1 shows a typical Multiapp setup in MOOSE. Each node represents a separate simulation containing a separate equation system. MOOSE solves the equation system on each node in turn, in a user-controlled manner. Information can be aggregated or split and transferred from parent to child or child to parent as needed between solves. Performing a tightly coupled execution scheme using this method wasn’t possible in the original implementation. This is was due to the inability to back up to a previous state once a converged solution was accepted at a particular Multiapp level.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Rupture Dynamics Simulations for Shallow Crustal Earthquakes

In this study we perform simulations of rupture dynamics for shallow crustal earthquakes. The objective is to investigate the implication of multi-scale and depth-dependent stress drop variations on rupture dynamics, and creation of strong motion generation areas (SMGAs) and long period ground motion generation areas (LMGAs) for a M6.7crustal earthquake on a strike slip vertical fault. In our fault rupture simulation we used heterogenous stress drop models with correlated stochastic perturbations, following the work of Pitarka et al. (2009). The stress model with multiscale variability is designed to accommodate high-stress drop asperity areas and small-scale spatial stress variations. The stress drop and size of asperities are based on the IM2011 (Irikura and Miyake, 2011) recipe.

58 GEOSCIENCES↗
DOE OSTI2019

Advancing Understanding of Fission Gas Behavior in Nuclear Fuel through Leadership Class Computing

This report describes the outcome of the pilot SciDAC project jointly funded by the DOE Office of Nuclear Energy and the DOE Office of Science, Advanced Scientific Computing Research to advance understanding of fission gas behavior in nuclear fuel. The computational approach involved utilizing both a bottom up and top down multiscale materials modeling to evaluate the processes of xenon fission gas diffusion, xenon clustering and precipitation and the mechanisms of fission gas resolution by energetic fission fragments in uranium dioxide nuclear fuel. The computer science and applied mathematics research activities were focused on optimizing the uranium – oxygen – xenon interatomic potential implementation in the LAMMPS molecular dynamics code for large-scale simulations of fission gas resolution, in addition to improvements in visualization of accelerated molecular dynamics simulations and performance optimization of the Xolotl continuum cluster dynamics with a new grouping scheme to reduce the computational cost of modeling very large fission gas bubbles containing more than 10,000 xenon atoms. The most impactful result from this project stems from a systematic series of atomistic molecular dynamics to evaluate fission gas resolution from xenon bubbles that, combined with the fission product yields and consideration of electron-phonon coupling, informed a first principles model that predicts the magnitude of fission gas resolution in good agreement with empirical estimates.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2021

Bridging Multiscale Processes in Earth System Models with Physics-Guided Hierarchical Machine Learning

Focal Area(s): The focal area of this whitepaper is, “Predictive modeling through the use of AI techniques and AI-derived model components; the use of AI and other tools to design a prediction system comprising of a hierarchy of models (e.g., AI driven model/component/parameterization selection).” The ideas and frameworks described herein are deemed site agnostic. As a use case, this group will initially focus on the coupling between land processes, surface/subsurface hydrological processes, coastal processes, and human activities in the U.S. Gulf states.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Multi-scale Multi-physics Scientific Machine Learning for Water Cycle Extreme Events Identification, Labelling, Representation, and Characterization

Impacts of climate are usually felt through extreme events such as droughts, floods, thunderstorms, windstorms, wildfires, and so on, that are intimately tied to the water cycle. Predicting the frequency and severity of extreme events under climate change remains a significant challenge; meanwhile, the mechanisms and impacts of these extremes are far from well understood. There are several major science challenges: (1) Lack of labelled extreme events data and missing standards in defining extremes; (2) Computational demand of high-resolution ensemble climate modeling; (3) Modeling the multiscale multi-physics hierarchical structure of compound extremes; (4) Lack of understanding of mechanisms of extreme events; (5) Large uncertainty in extreme events impacts on infrastructure; (6) Subjective assessment of weather-related risk from seasonal to multi-decadal time scales and lack of metrics for risk assessment and mitigation control.

54 ENVIRONMENTAL SCIENCES↗