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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 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Multi-scale Coupled Processes Modeling of Fractures as Porous, Interfacial and Granular Systems from Rock Images with the Numerical Manifold Method

Abstract The greatest challenges of rigorously modeling coupled hydro-mechanical processes in fractured rocks at different scales are associated with computational geometry. In addition, selections of continuous or discontinuous models, physical laws, and coupling priorities at different scales based on different geometric features determine the applicability of a numerical model for a certain type of problem. In this study, we present our multi-scale modeling capabilities that have been developed based on the numerical manifold method for analyzing coupled hydro-mechanical processes in fractured rocks. Based on their geometric features, the fractures are modeled as continua—finite-thickness porous zones, and discontinua—discontinuous interfaces and microscale asperities and granular systems. Different governing equations, physical laws, coupling priorities, and approaches for addressing fracture intersections and shearing are then applied to describe these. We applied these models to simulate coupled processes in fractured rocks using realistic geometry obtained from rock images at different scales. We first calculated shearing of a single fracture with different models and demonstrated the impacts of asperities on shearing. We then applied the continuous and discontinuous models to simulate a network of rough fractures, demonstrating that contact dynamics contribute significantly to the geometric, multi-physical evolution of systems where rough fractures are not mineral filled. For a discrete fracture network, our coupled processes modeling demonstrates that shearing of the discrete fractures can have a major impact on stress and pore pressure distribution. Lastly, we applied the discontinuous granular model to simulate evolution of a complex granular system with a deformation band, demonstrating that the deformation band can dominate contact dynamics, the structural and the stress evolution of the granular system.

58 GEOSCIENCES↗
DOE OSTI2026

Recent progress in atomic-scale controlled plasma processing

Atomic-scale control in plasma processing is becoming increasingly critical for fabricating of advanced semiconductor devices, particularly as the industry shifts toward three-dimensional (3D) architectures and high-aspect-ratio (HAR) structures. This review presents a comprehensive overview of recent developments in atomic-scale controlled plasma processes, organized along two key directions: the hierarchical structure of plasma–surface interactions and the generational evolution of atomic layer processing (ALP) technologies. We examined the gas phase, where molecular design enables selective generation of ions and radicals; the boundary layer, where transport phenomena govern species delivery into nanoscale features, and the surface, where temperature-dependent reactions and cyclic processing determine etching selectivity and precision. Building on this foundation, we outline five generations of ALP—from thermal atomic layer deposition to transport-aware, temporally and structurally decoupled processes—highlighting the increasing sophistication of process control. The review further explores the transition from empirical recipe development to science-based, data-driven methodologies. By integrating quantum-chemical modeling, advanced diagnostics, and machine learning, we demonstrated how predictive models can link plasma species composition to process outcomes, enabling autonomous and adaptive control strategies. Finally, this review discusses the broader societal implications of plasma process innovation through the E4 quartet: energy and resource efficiency, environmental sustainability, evolutionary advancement, and educational promotion. These principles guide the development of sustainable and intelligent atomic-scale manufacturing technologies that are not only technically advanced but also socially responsible.

Ishikawa, Kenji [Nagoya Univ. (Japan)] (ORCID:0000↗
DOE OSTI2022

Plant-Based Ingredients from the Ocean (CRADA Final Report)

During the LEEP fellowship, our research was focused on optimizing methods to extract protein from red seaweeds to create a protein concentrate that can be used as an ingredient in delicious foods with an emphasis on creating plant-based meat products. We came into the fellowship with a preliminary method for extracting protein from red seaweeds. Over the course of the fellowship, we optimized the bench process, scaled the bench process to pilot scale equipment, and characterized our protein concentrate. The fellowship helped to advance our business in several ways. First, it provided a stipend, additional funding, and lab space to work. This financial aspect provided us with the ability to focus on time to refine our business and technology plan. In its absence, we likely would have pitched for pre-seed money at too early of a stage, before we had mapped out a successful plan. The fellowship helped us to craft and refine our message and our overall company direction. This in turn, helped us to find the right investors that matched our goals, which helped us to close our seed round and move forward. Lastly, the fellowship gave us access to an amazing network, allowing us to learn from the successes and challenges of a variety of startups at various stages of growth.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Scaled up Process Report – Apparatus and Model

Advanced voloxidation with NO 2 is a proposed process for used nuclear fuel head-end reprocessing scheme that converts UO 2 to higher oxides, and it also converts partitioning volatile fission products into the gas phase, thus facilitating fuel dissolution and actinide recovery. NO 2 voloxidation is being studied on small batches of UO 2 Simfuel, but the real test of process feasibility will be when it is scaled up to work with >100 g of irradiated material. This report discusses the aspects of scale-up that must be considered for NO 2 voloxidation, including development of a stirred reactor to promote agitation of the mixture during processing, online process monitoring, and automation controls. Brief details on parallel efforts are also provided in this report, including (a) demonstration of iodine release from Simfuel made by Spark Plasma Sintering, and (b) development of an order-of-magnitude scale-up to react 100 g of UO 2 Simfuel in a metal reactor.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Simulating Extreme Precipitation in the United States in the Energy Exascale Earth System Model: Investigating the Importance of Representing Convective Intensity versus Dynamic Structure (Final Report)

Weather events that produce extreme precipitation are associated with severe flooding and winds that result in thousands of deaths and billions of dollars in damages annually in the United States (U.S.). This project aims to improve understanding of the small- and large-scale processes that govern these events and improve our ability to project changes in these extreme events under the influences of natural variability and human activities. We focus on two promising directions in the development of the U.S. Department of Energy’s Energy Exascale Earth System Model (E3SM) to investigate the tradeoffs between resolving the convective-scale processes that control the intensity versus the intermediate-scale processes that control the dynamic structure of the most prominent extreme precipitation events that impact the U.S. throughout the year (i.e., mesoscale convective systems, tropical cyclones, and extratropical cyclone).

58 GEOSCIENCES↗
DOE OSTI2025

Scaling microstructural processes in the sintering of ionic ceramics

A multi-scale framework, combining a multiphase field formulation and large deformation mechanics, was developed as a stepping stone to perform the data analytics of the microstructural level kinetics of a sintering solid. Relevant microstructural information from this framework, such as grain, stress, and porosity statistics, was scaled up to describe the macroscopic level sintering kinetics. Here, the developed formulation was applied to describe the electric field assisted sintering of Y 2 O 3 . Microstructural inhomogeneities in a multi-granular solid result in the formation of a field of compressive stress networks, which interleave with low compression and weakly tensile regions, defining a scaffolding for sintering concentration regions to develop. A Poisson effect-induced lateral stress network is also naturally self-induced as a result of the mechanical constraints imposed by the sintering apparatus. For long sintering times, localized shear stresses enhancing mass flow along grain boundaries and internal surfaces develop. Three-sided pores are removed by either vacancy transport to the surrounding pores, or move towards the external surfaces through grain boundary diffusion. Four- and higher order-sided pores stabilize because an equal amount of vacancies are gained and lost through the connecting grain boundaries. Grain dewetting contributes to pore coalescence, suggesting that pore kinetics and grain growth are coupled and should be analyzed in concert. The combined sintering and grain growth kinetics define six regimes of sintering behavior: (1) T, the transient regime; (2) E$_Υ$, the surface energy dominated, early sintering regime, where the grain growth exponent, p = 1, and the stress concentration factor, $f$ ~ $1/\hat{ρ}^{4.6}$; (3) E S , the stress dominated, early sintering regime, where p = 1 and $f$ ~ $1/\hat{ρ}^{4}$; (4) I$_Υ$, the surface energy dominated, intermediate sintering regime, where p = 2 and $f$ ~ $1/\hat{ρ}^{4.6}$; (5) I S , the stress dominated, intermediate sintering regime, where p = 2 and $f$ ~ $1/\hat{ρ}^{4}$; and (6) L, the late sintering regime, where p = 3 and $f$ ~ 1. At the macroscopic level, the rapid densification and suppression of grain growth observed in the electric field assisted sintering process is a consequence of the compounding effects of the underlying stress-, transport-, and interfacial-energy-induced energy minimization kinetics, as predicted by the multi-scale framework.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Prospective Life Cycle Assessment of Synthetic Graphite Manufactured via Electrochemical Graphitization

Lithium-ion batteries (LIBs) are expected to play a crucial role in meeting many of the clean energy-related goals. Due to its electrical properties such as good conductance, chemical inertness, and corrosion resistance, graphite is a very popular anode for LIBs. Traditional methods of producing battery-grade graphite (high purity >99%) include processing naturally mined graphite or manufacturing synthetic graphite via the Acheson process, which converts soft amorphous carbons such as petroleum coke into graphite by subjecting it to high temperature (up to 3000 °C) for prolonged periods of times (3–5 days). However, due to a lack of abundant high purity natural graphite sources, synthetic graphite is the preferred choice for many LIBs. A new synthetic electrochemical graphitization method that subjects the amorphous carbon precursor submerged in a molten salt mixture to a constant cathodic polarization (against a graphitic anode) has been discovered that has significantly lower graphitization temperatures (~800 °C) and reduced graphitization time (3–6 h). Furthermore, the method can accept a higher variety of carbon precursors compared to the Acheson process. A prospective life cycle assessment (LCA) is conducted on this new method and compared against the traditional processes. The laboratory-scale demonstration of the method is used to build an inventory, which through various assumptions is scaled up to a commercial scale. An additional scenario is also considered with a biomass-derived carbon precursor for the graphite. The results from the LCA show that while the laboratory scale process is similar to the Acheson process and natural flake graphite in terms of impact, the scaled-up process is drastically better than the Acheson process in all environmental categories. Using a coconut shell-derived biomass precursor has a higher impact due to its manufacturing in Indonesia, as the Indonesian energy grid is highly fossil fuel dependent. Therefore, the biomass carbon may have a higher impact than petroleum coke dependent on the location of production of biomass-derived carbon black. The LCA has identified the molten salt—CaCl 2 —as a potential hotspot and suggests other salts should be considered. Accordingly, the new method shows promise in this early stage LCA in improving the environmental performance of graphite (and by relation LIBs) and therefore needs to be explored more in terms of its commercial viability.

25 ENERGY STORAGE↗
DOE OSTI2023

Operation and Process Control Development for a Pilot-Scale Leaching and Solvent Extraction Circuit Recovering Rare Earth Elements From Coal-Based Sources

The US Department of Energy in 2010 has identified several rare earth elements as critical materials to enable clean technologies. As part of ongoing research in REEs (rare earth elements) recovery from coal sources, the University of Kentucky has designed, developed and is demonstrating a ¼ ton/hour pilot-scale processing plant to produce high-grade REEs from coal sources. Due to the need to control critical variables (e.g. pH, tank level, etc.), process control is required. To ensure adequate process control, a study was conducted on leaching and solvent extraction control to evaluate the potential of achieving low-cost REE recovery in addition to developing a process control PLC system. The overall operational design and utilization of Six Sigma methodologies is discussed. Further, the application of the controls design, both procedural and electronic for the control of process variables such as pH is discussed. Variations in output parameters were quantified as a function of time. Data trends show that the mean process variable was maintained within prescribed limits. Future work for the utilization of data analysis and integration for data-based decision-making will be discussed.

coal, rare earth elements, pilot plant, automation↗
DOE OSTI2020

Coupling of Spark Plasma Sintering with Advanced Modeling to Enable Process Scale-Up: Presentation to DOE-NE [Slides]

The research goal of this project is to develop at Idaho National Laboratory (INL) a first-of-its-kind Multiphysics Object-Oriented Simulation Environment (MOOSE)-based, multiscale, multiphysics spark plasma sintering (SPS) modeling and simulation code application, termed “Freya.” Freya will simulate the thermo-mechanical-electrical aspects of the SPS fabrication process and will be paired with lower length scale sub-models, such as phase-field, to predict the resulting microstructure. SPS is an advanced manufacturing process that can be used to solve a variety of material manufacturing challenges; however, this process is an extremely challenging problem for modeling and simulation. The SPS process is inherently multiphysics and multi-scale, with the macroscale electro-thermo-mechanical behavior linked intricately to the microstructure evolution of the part being sintered. Accurate modeling and simulation tools, specifically geared towards the SPS process, are needed to predict the influence of the multiple variables involved in the manufacturing process. Modeling and simulation accuracy is achieved and demonstrated through comparison to multiple validation experiments. The validation efforts for Freya include both separate effects and complete multiphysics SPS process experiments. One of the key benefits this Laboratory Directed Research & Development (LDRD) project offers stems from the emphasis placed on experimental validation of the Freya models, both on the individual length scales and of the final coupled multiscale multiphysics simulations. Experimental validation of Freya’s multiscale coupling capability provides the technical credibility necessary for potential future industry and research partners to accept the simulation predictions.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Validation of Modern Nuclear Data Processing in SCALE

The nuclear data (ND) community is continuously developing more accurate, diversified, and comprehensive data for radiation transport modeling to support the nuclear science community. As these community efforts progress, it is crucial that ND processing tools like AMPX (used for SCALE [1] ND) also be developed in parallel to incorporate these new data into transport codes and actually deliver those data to end users. AMPX is a mature, well-tested code that was developed by many people at Oak Ridge National Laboratory (ORNL) over the course of the past few decades. A large portion of the AMPX codebase, however, was outdated, difficult to maintain, and incompatible with modern code development tools. Some of the most important parts of the AMPX code have now been replaced with modern C++ code that can be maintained more cost-effectively and can be tested more rigorously.

AMPX↗
DOE OSTI2026

Interactions between molecular-scale biogeochemical processes and hyporheic exchange for understanding coupled Fe-S-C cycling in iron-rich riparian wetlands (Final Technical Report)

Riparian wetlands are dynamic interfaces that exert strong control over water quality, contaminant mobility, and greenhouse gas emissions. These systems are characterized by hyporheic exchange between oxic surface water and anoxic groundwater, which generates steep redox gradients and promotes spatially and temporally variable microbial activity. Despite growing recognition of tightly coupled iron (Fe), sulfur (S), and carbon (C) cycling in these environments, the mechanisms governing these interactions—particularly under low-sulfate freshwater conditions—remain poorly constrained. This project developed a mechanistic understanding of how hydrologic variability and microbial processes interact to control Fe–S–C cycling in iron-rich riparian wetlands. Using a multi-scale and multi-method approach integrating field observations, geochemical and spectroscopic analyses, metagenomics, and reactive transport modeling, we demonstrate that “cryptic” sulfur cycling—rapid sulfur transformations involving intermediate-valence species—plays a dominant and previously underrecognized role in freshwater wetlands. These processes persist despite low sulfate concentrations and significantly influence iron reduction, carbon mineralization, and methane dynamics. The results show that cryptic sulfur cycling enhances dissolved Fe 2+ production, regulates methane concentrations, and is strongly controlled by climate-driven hydrologic fluxes. By linking hydroclimate, subsurface flow, and biogeochemical reactions, this work provides a predictive framework for understanding how wetland systems respond to environmental change, with direct implications for water quality and carbon cycling.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Application of Dynamical System Scaling to Bubble Dynamics

Dynamical System Scaling (DSS) provides a useful method for analyzing, categorizing and scaling time-dependent processes. A key feature of DSS is the temporal displacement rate, D, which relates the natural process time to the reference clock time. Because of its property of being invariant under a two-parameter affine transformation, it provides an underlying basis for process scaling. Application of DSS to bubble dynamics serves to elucidate the physical significance of the temporal displacement rate and its role in scaling a variety of bubble dynamics processes. This paper shows that the temporal displacement rate consists of the sum of dimensionless groups that govern the bubble dynamics. Preserving the temporal displacement rate for a prototype and a scaled model results in similitude of the time-dependent normalized bubble size, growth rates and interfacial accelerations for different fluid conditions. For vapor bubble growth in a superheated liquid, it is shown that inertial controlled bubble growth occurs when D=0 and thermally controlled bubble growth occurs when D=1 .

dynamical system scaling, SMR, bubble dynamics, DS↗
DOE OSTI2021

Micro on a macroscale: relating microbial-scale soil processes to global ecosystem function

ABSTRACT Soil microorganisms play a key role in driving major biogeochemical cycles and in global responses to climate change. However, understanding and predicting the behavior and function of these microorganisms remains a grand challenge for soil ecology due in part to the microscale complexity of soils. It is becoming increasingly clear that understanding the microbial perspective is vital to accurately predicting global processes. Here, we discuss the microbial perspective including the microbial habitat as it relates to measurement and modeling of ecosystem processes. We argue that clearly defining and quantifying the size, distribution and sphere of influence of microhabitats is crucial to managing microbial activity at the ecosystem scale. This can be achieved using controlled and hierarchical sampling designs. Model microbial systems can provide key data needed to integrate microhabitats into ecosystem models, while adapting soil sampling schemes and statistical methods can allow us to collect microbially-focused data. Quantifying soil processes, like biogeochemical cycles, from a microbial perspective will allow us to more accurately predict soil functions and address long-standing unknowns in soil ecology.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Coupling of Spark Plasma Sintering with Advanced Modeling to Enable Process Scale-Up: LDRD Final Project Poster

Electric-field assisted sintering (EFAS) manufacturing techniques reduce energy usage requirements, fabricate near-net-shape parts, and produce bulk nanostructured materials through rapid heating and cooling rates achievable through Joule heating. Process parameters of pulsed DC voltage and constant pressure are applied through stainless steel rams and graphite tooling to the ceramic yttrium oxide powder to be sintered. Our high-fidelity modeling code application advances manufacturing for extreme environments by enabling process-informed design and improving microstructure consistency through multiphysics multiscale process-structure-property-performance correlation simulations.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Rethink hydrologic modeling framework with AI integrating multi-processes across scales

The proposed work is to develop a new hydrologic modeling framework that leverages vast amount earth and human system observational data, AI technologies, and data-driven information flows to improve predictability of hydrologic system that involves hydrologic, terrestrial, and biogeochemical processes and their interactions with the human and atmosphere systems.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

To Pave the Way for Large-Scale Electrode Processing of Moisture-Sensitive Ni-Rich Cathodes

High-capacity Ni-rich cathode such as LiNi 0.8 Mn 0.1 Co 0.1 O 2 (NMC811) has a great potential to enable high energy lithium-ion batteries (LIBs) for long-range electrical vehicles. However, the utilization of NMC 811 in large-scale application is still challenging. While many published papers on NMC811 focus on materials modification, the moisture sensitivity of NMC811 and its implications in storage and large-scale electrode coating are not well explored, not to mention how to overcome those challenges for industry application. This work discusses the key parameters impacting the rheological properties of NMC811 slurries and their correlations to the properties of dried electrodes. Effective solutions are proposed to address the gelation issue of NMC811 slurry during large-scale coating to hopefully inspire more effective and practical approaches to tackle the grand challenges in electrochemical energy storage.

25 ENERGY STORAGE↗
DOE OSTI2021

Towards multiscale modeling of ocean surface turbulent mixing using coupled MPAS-Ocean v6.3 and PALM v5.0

A multiscale modeling approach for studying the ocean surface turbulent mixing is explored by coupling an ocean general circulation model (GCM) MPAS-Ocean with the Parallelized Large Eddy Simulation Model (PALM). The coupling approach is similar to the superparameterization approach that has been used to represent the effects of deep convection in atmospheric GCMs. However, the focus of this multiscale modeling approach is on the small-scale turbulent mixing and their interactions with the larger-scale processes in the ocean, so that a more flexible coupling strategy is used. To reduce the computational cost, a customized version of PALM is ported on the general-purpose graphics processing unit (GPU) with OpenACC, achieving 10–16 times overall speedup as compared to running on a single CPU. Even with the GPU-acceleration technique, a superparameterization-like approach to represent the ocean surface turbulent mixing in GCMs using embedded high fidelity and three-dimensional large eddy simulations (LESs) over the global ocean is still computationally intensive and infeasible for long simulations. However, running PALM regionally on selected MPAS-Ocean grid cells is shown to be a promising approach moving forward. The flexible coupling between MPAS-Ocean and PALM allows further exploration of the interactions between the ocean surface turbulent mixing and larger-scale processes, as well as future development and improvement of ocean surface turbulent mixing parameterizations for GCMs.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Functional capacities of microbial communities to carry out large scale geochemical processes are maintained during ex situ anaerobic incubation

Mechanisms controlling CO 2 and CH 4 production in wetlands are central to understanding carbon cycling and greenhouse gas exchange. However, the volatility of these respiration products complicates quantifying their rates of production in the field. Attempts to circumvent the challenges through closed system incubations, from which gases cannot escape, have been used to investigate bulk in situ geochemistry. Efforts towards mapping mechanistic linkages between geochemistry and microbiology have raised concern regarding sampling and incubation-induced perturbations. Microorganisms are impacted by oxygen exposure, increased temperatures and accumulation of metabolic products during handling, storage, and incubation. We probed the extent of these perturbations, and their influence on incubation results, using high-resolution geochemical and microbial gene-based community profiling of anaerobically incubated material from three wetland habitats across a permafrost peatland. We compared the original field samples to the material anaerobically incubated over 50 days. Bulk geochemistry and phylum-level microbiota in incubations largely reflected field observations, but divergence between field and incubations occurred in both geochemistry and lineage-level microbial composition when examined at closer resolution. Despite the changes in representative lineages over time, inferred metabolic function with regards to carbon cycling largely reproduced field results suggesting functional consistency. Habitat differences among the source materials remained the largest driver of variation in geochemical and microbial differences among the samples in both incubations and field results. While incubations may have limited usefulness for identifying specific mechanisms, they remain a viable tool for probing bulk-scale questions related to anaerobic C cycling, including CO 2 and CH 4 dynamics.

59 BASIC BIOLOGICAL SCIENCES↗