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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

Unpacking Modeling Analysis for the Circular Economy

This session will cover: (1) How models simulate material recovery, recycling, product life cycles and waste management. (2) Using life cycle analysis (LCA) to measure environmental impacts across product life cycles and guide decision-making. (3) Optimizing resource use, reducing energy consumption and minimizing waste in recycling systems. (4) Evaluating EPR and other interventions through scenario analysis to make informed decisions.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2021

The Circular Economy Lifecycle Assessment and Visualization Framework: A Case Study of Wind Blade Circularity in Texas

Moving the current linear economy toward circularity is expected to have environmental, economic, and social impacts. Various modeling methods, including economic input-output modeling, life cycle assessment, agent-based modeling, and system dynamics, have been used to examine circular supply chains and analyze their impacts. This work describes the newly developed Circular Economy Lifecycle Assessment and Visualization (CELAVI) framework, which is designed to model how the impacts of supply chains might change as circularity increases. We first establish the framework with a discussion of modeling capabilities that are needed to capture circularity transitions; these capabilities are based on the fact that supply chains moving toward circularity are dynamic and therefore not at steady state, may encompass multiple industrial sectors or other interdependent supply chains and occupy a large spatial area. To demonstrate the capabilities of CELAVI, we present a case study on end-of-life wind turbine blades in the U.S. state of Texas. Our findings show that depending on exact process costs and transportation distances, mechanical recycling could lead to 69% or more of end-of-life turbine blade mass being kept in circulation rather than being landfilled, with only a 7.1% increase in global warming potential over the linear supply chain. We discuss next steps for framework development.

17 WIND ENERGY↗
DOE OSTI2021

RELAP5-3D Simulation of PG-27 Test at the HTTF Facility

The High Temperature Test Facility (HTTF) at Oregon State University (OSU) is a quarter scaled integral-effect test facility designed to examine the transient phenomena occurring in a Modular Hight Temperature Gas-cooled Reactor (MHTGR). It is specifically designed to handle the pressurized and depressurized conduction cooldown (PCC and DCC) events. The PCC event is an accident scenario in which there is a loss of forced convection of the coolant through the system. However, the pressure boundary remains intact. This study focuses on the Reactor Excursions and Leak Analysis Program (RELAP)5-3D simulation of the PG-27 test (PCC phenomena) and the sensitivity of those simulations from the material properties and primary helium mass flow rate standpoint. The aim is to capture a reasonable one-dimensional picture of a three dimensional phenomena. The simulation will help in the code assessment and in understanding the various unknown parameters involved. The presented results will demonstrate the code is able to capture the detailed one-dimensional physics accurately. However, input parameters to the code (i.e., the primary mass flow rate, refractory material thermal conductivity, and heat capacity at elevated temperatures) impact the fuel temperature the most. This work will discuss the sensitivity of simulations to the identified input parameters.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

Analysis and Thermal Property Investigations into Ternary Actinide Chloride Salt Systems Containing UCl3 and PuCl3

While regulators, the scientific community, and MSR developers still lack access to literature data on the thermal properties of clean fuel salts, even less information is available on the properties of fuel salts containing impurities. It is essential to understand, benchmark, and predict crucial data on the changes in thermal properties of fuel salt systems due to impurities arising from moisture, corrosion, and reactor operation (i.e., fission products). This research focuses on two actinide fuel salts (1) to investigate a worst-case scenario buildup of actinide fission product in a NaCl-UCl3 eutectic fuel salt and (2) to investigate NaCl-PuCl3 eutectic salt after 1000 hours of operation in a natural circulation flow loop flow to determine if corrosion or atmospheric (moisture/oxygen) products are present. For the first salt, a conservative assumption or worst-case scenario, for fission product buildup in a fuel salt was investigated by adding PuCl3 to eutectic 67 mol% NaCl – 33 mol% UCl3 salt resulting in a ternary salt having a composition of 61 mol% NaCl – 30 mol% UCl3 – 9mol% PuCl3. Addition of PuCl3 to eutectic NaCl-UCl3 resulted in a ternary salt that had a higher melting temperature than either the NaCl-PuCl3 or NaCl-UCl3 binary eutectic mixture. Addition of PuCl3 also resulted in an increase in density which was expected. The second salt was extracted from a micro loop. The composition of the fuel (primary) salt prior to flow loop operations was determined to be 64 mol% NaCl – 36 mol% PuCl3, however, the post-flow loop salt showed increased levels of MgCl2 and NaCl changing the salt composition to 10 mol% MgCl2 – 63mol% NaCl – 26mol% PuCl3) indicating the primary salt interacted with the rinse salt. Analysis of the post flow loop salt detected low concentrations of Al, Ni, Co, Nb, and Zr, most likely corrosion products from the flow loop material of construction. Contamination of the fuel salt (with the rinse salt NaCl-MgCl2) decreased the density by approximately 10% and reduced the onset of melting temperature by 50 °C, from 451 °C to approximately 400 °C. Results from the fission product simulated salt (61 mol% NaCl – 30 mol% UCl3 – 9mol% PuCl3) and the corrosion product salt (10 mol% MgCl2 – 63mol% NaCl – 26mol% PuCl3) will be included in two separate manuscripts for submission to peer-reviewed journals.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

High-throughput solubility determination for data-driven materials design and discovery in redox flow battery research

Solubility is crucial for redox flow batteries because it affects their energy density. A data-driven approach based on artificial intelligence/machine learning models can accelerate the development of highly soluble redox-active materials, but the lack of relevant, large-quantity data makes accurate solubility prediction difficult. To overcome this deficiency, we developed a high-throughput experimentation process that combines a robotically controlled platform with high-throughput methodology to collect large-scale and high-quality solubility data. We demonstrate the potential utility and applicability of this high-throughput process by measuring the aqueous and non-aqueous solubilities of redox-active materials and studying the effect of additives on their solubilities for both aqueous and non-aqueous redox flow battery applications. A redox flow battery based on our optimized negative electrolyte formulation and a ferrocyanide-positive electrolyte offers highly stable performance over 18 days (>100 cycles) with consistent capacity and a 24% boost in energy density.

25 ENERGY STORAGE↗
DOE OSTI2022

Lost Circulation Materials in Geothermal Drilling: Thermal Degradation, Viscosity, Compression, and Flow Loop Tests

This dataset provides a set of experimental data on the performance of lost circulation materials (LCMs) used in geothermal drilling operations. It includes results from four distinct tests: thermal degradation, viscosity measurements, compression tests, and high-temperature flow loop experiments. The materials tested, such as cedar fiber, cotton seed hulls, magma fiber, microcellulose, and sawdust, were analyzed under a range of conditions to assess their effectiveness in mitigating fluid losses in geothermal wells. Data on thermal degradation explores mass loss, water loss, and gas release for each material when subjected to temperatures between 90C and 250C. Viscosity measurements capture the behavior of LCM mixtures under different temperatures, while compression tests investigate the structural integrity of both undegraded and thermally degraded materials. The high-temperature flow loop experiments simulate geothermal well conditions, analyzing how different materials and mixtures affect fluid flow and sealing performance in a fractured reservoir environment. In addition to the experimental data, the dataset includes photos documenting the materials, schematics of test setups, and several published manuscripts that provide detailed insights into the experimental methods and findings.

15 GEOTHERMAL ENERGY↗
DOE OSTI2025

Linking structural and rheological memory in disordered soft materials

Linking the macroscopic flow properties and nanoscopic structure is a fundamental challenge to understanding, predicting, and designing disordered soft materials. Under small stresses, these materials are soft solids, while larger loads can lead to yielding and the acquisition of plastic strain, which adds complexity to the task. In this work, we connect the transient structure and rheological memory of a colloidal gel under cyclic shearing across a range of amplitudes via a generalized memory function using rheo-X-ray photon correlation spectroscopy (rheo-XPCS). Our rheo-XPCS data show that the nanometer scale aggregate-level structure recorrelates whenever the change in recoverable strain over some interval is zero. The macroscopic recoverable strain is therefore a measure of the nano-scale structural memory. We further show that yielding in disordered colloidal materials is strongly heterogeneous and that memories of prior deformation can exist even after the material has been subjected to flow.

Kamani, Krutarth M. [Univ. of Illinois at Urbana-C↗
DOE OSTI2022

Redox-flow batteries employing oligomeric organic active materials and size-selective microporous polymer membranes

Intermittent energy sources, including solar and wind, require scalable, low-cost, multi-hour energy storage solutions to be effectively incorporated into the grid. Redox-flow batteries offer a solution, but suffer from rapid capacity fade and low Coulombic efficiency due to the high permeability of redox-active species across the battery's membrane. Here we show that active-species crossover can be arrested by scaling the membrane's pore size to molecular dimensions and in turn increasing the size of the active material to be above the membrane's pore-size exclusion limit. When oligomeric redox-active organic molecules were paired with microporous polymer membranes, the rate of active-material crossover was either completely blocked or slowed more than 9,000-fold compared to traditional separators at minimal cost to ionic conductivity. In the case of the latter, this corresponds to an absolute rate of ROM crossover of less than 3 μmol cm−2 day−1 (for a 1.0 M concentration gradient), which exceeds performance targets recently set forth by the battery industry. This strategy was generalizable to both high and low-potential ROMs in a variety of electrolytes, highlighting the importance of macromolecular design in implementing next-generation redox-flow batteries.

Helms, Brett A.↗
DOE OSTI2022

Enhanced delivery of engineered Fe-Mn binary oxides in heterogeneous porous media for efficient arsenic stabilization

Heterogeneity in sediment and aquifer is universal, resulting in preferential flows of injected materials in the high permeability regions and forming flow by-passed zones in the low permeability regions during in-situ subsurface remediation. This adverse effect can considerably delay the completion of remedial operations and significantly increase the cost. Column experiments were designed and conducted to study the transport of starch- and starch-xanthan gum modified Fe-Mn binary oxide particles (SFM and SXFM) in saturated heterogeneous porous media and to reveal the particles’ arsenic (As) stabilization performance. Fine-in-Coarse (FIC) and Coarse-in-Fine (CIF) patterns of heterogeneous packings were set up in the columns. Testing results demonstrated that starch-xanthan gum dual treatment on Fe-Mn binary oxides successfully improved the particles’ migration capability in heterogeneous porous media and their distribution uniformity attributed to the profound shear thinning behavior of xanthan gum solution. The addition of xanthan gum to the system increased the viscosity and shear thinning property of SXFM suspension, making it a better candidate for delivery. Both SFM and SXFM stabilized As in heterogeneously packed sediment collected from a contaminated site, with SXFM showing better stabilization performance than SFM. The stabilization effects of SXFM were 90.7-97.0%, compared to 82.0-95.2% of SFM.

Yan, Xiulan↗
DOE OSTI2023

Dynamic structural and microstructural responses of a metal–organic framework type material to carbon dioxide under dual gas flow and supercritical conditions

The structural and microstructural responses of a model metal–organic framework material, Ni(3-methyl-4,4'-bipyridine)[Ni(CN) 4 ] (Ni-BpyMe or PICNIC-21), to CO 2 adsorption and desorption are reported for in situ small-angle X-ray scattering and X-ray diffraction measurements under different gas pressure conditions for two technologically important cases. These conditions are single or dual gas flow (CO 2 with N 2 , CH 4 or H 2 at sub-critical CO 2 partial pressures and ambient temperatures) and supercritical CO 2 (with static pressures and temperatures adjusted to explore the gas, liquid and supercritical fluid regimes on the CO 2 phase diagram). The experimental results are compared with density functional theory calculations that seek to predict where CO 2 and other gas molecules are accommodated within the sorbent structure as a function of gas pressure conditions, and hence the degree of swelling and contraction in the associated structure spacings and void spaces. Furthermore, these predictions illustrate the insights that can be gained concerning how such sorbents can be designed or modified to optimize the desired gas sorption properties relevant to enhanced gas recovery or to addressing carbon dioxide reduction through carbon mitigation, or even direct air capture of CO 2 .

36 MATERIALS SCIENCE↗
DOE OSTI2022

Simulation of dislocation evolution in microparticle impacts over a wide range of impact velocities

We report the dynamic loading environment created by high velocity microparticle impacts is very difficult to model. The extremely high strain rates, large deformations, and high temperatures affect the flow stress of the material in ways that standard flow stress models cannot capture. Plastic deformation and strain hardening in metals is controlled by the motion of dislocations. Dislocations can be nucleated, stored as forest dislocations, or be annihilated as loading progresses. A comprehensive accounting of dislocation density change is needed to accurately describe rate and temperature dependent dislocation glide and evolution across the wide rage of loading conditions present in microparticle impact problems. Therefore, we implement and apply a newly proposed flow stress model (Hunter and Preston, 2015, 2022) that is then coupled with mobile and immobile dislocation density evolution equations. This model is implemented in Los Alamos National Laboratory’s hydrodynamics code, FLAG, to model copper-on-copper microparticle impacts. This new strength model allows for accurate simulation of particle rebound and flattening across a wide range of impact velocities.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Modeling Electrochemical and Rheological Characteristics of Suspension-Based Electrodes for Redox Flow Cells

Flowable suspension-based electrodes (FSEs) have gained attention in recent years, as the integration of solid materials into electrochemical flow cells can offer improved performance and flexible operation. However, under conditions that engender favorable electrochemical properties (e.g., high particle loading, high conductivity, high surface area), FSEs can exhibit non-Newtonian characteristics that impose large pumping losses and flow-dependent transport rates. These multifaceted trade-offs motivate the use of models to broadly explore scaling relationships and better understand design rules for electrochemical devices. To this end, we present a one-dimensional model, integrating porous electrode theory with FSE rheology as well as flow-dependent electron and mass transport under pressure-driven flow. We study FSE behavior as a function of material properties and operating conditions, identifying key dimensionless groups that describe the underlying physical processes. We assess flow cell performance by quantifying electrode polarization and relative pumping losses, establishing generalized property-performance relationships for FSEs. Importantly, we expound relevant operating regimes—based on a subset of dimensionless groups—that inform practical operating envelopes, ultimately helping to guide FSE and cell engineering for electrochemical systems.

25 ENERGY STORAGE↗
DOE OSTI2022

Dual-scale folding in cutting of commercially pure aluminum alloys

We examine a, hitherto, little-studied and curious machining chip morphology, with tell-tale signs of folding at two different length scales, that is common in cutting of certain ductile and highly strain-hardening metals like soft aluminum alloys, tantalum and niobium. This chip morphology does not appear in the usual catalogues of common chip types. The mechanics of formation of the “dual-scale folded chip” is studied in model material systems of commercially pure aluminum alloys (AA 1100 and AA 8040), that prominently exhibit this chip morphology. The flow, folding and associated plastic instabilities are investigated using micro/macro structure observations of the chip in a plane-strain cutting framework, with high-speed in situ imaging and image analysis of material flow; and force measurements. The smaller-scale folding is shown to develop in the primary deformation zone while the larger-scale folding occurs as the chip traverses the rake face of the tool. The resulting chip is composed of irregularly-spaced large folds, superimposed onto which are the quasi periodic small folds. The representative wavelengths of the two folds differ on average by an order of magnitude, 0.1 mm vs. 2 mm. The observations reveal a direct coupling between the material flow and chip morphology, and how specific attributes of the dual-scale folded chip arise from the flow mechanism. Plastic buckling is found to play a key role in the folding at both length scales. The small-scale folds are characteristic of a sinuous plastic flow mode, while the large-scale folding is characterized by buckling and stick-slip along the tool rake face, triggered by adhesive pinning of the chip to the tool. Important consequences of the dualscale folding are very large cutting forces, and force oscillations of large amplitude, despite the alloys being very soft, only ~ 25 HV. Here, the dual-scale folding is why many of these alloys are classified as “gummy” to machine. Since the dual-scale folded chip is associated with large cutting forces and poor surface quality, there is much to be gained by disrupting this flow type in practical machining applications. Methods for controlling the folding to improve machining performance with the gummy alloys are briefly discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Measuring Economy-Wide Circularity of the United States: An Input-Output Model in Mass Units

The ideal of creating closed material cycles by transforming the way we make, use and repurpose goods has become known as the circular economy. Besides its visionary appeal, material efficiency strategies central to circular economy can allow us to meet decarbonization goals that are otherwise out of reach. Production of basic materials such as cement, iron and steel and petrochemicals is one of the largest drivers of greenhouse gas emissions. Measuring circularity, and understanding its relationship with other sustainability metrics, however, is still difficult due to lack of data in mass units covering the entire economic system. Input-output (I-O) tables were originally created as a means of tracking the monetary flows that represent exchanges of goods and services within an economy, but have found additional uses in life cycle assessment and material flow accounts. In the traditional approach of environmentally extended I-O tables, emissions and energy data augment monetary flows. This approach can lead to price effects that distort physical quantities. Also, circular economy strategies and their goals relate to mass, not monetary flows. Therefore, it is best to simulate them using physical quantities. With these issues in mind, we have developed I-O tables in mass units to measure the flow of goods in the U.S. economy. This allows us to better measure how circular the economy really is, and how policy changes to affect this circularity may also affect decarbonization goals. Improving knowledge of these linkages could allow manufacturers to make changes in their production to achieve their sustainability and decarbonization targets. Our tool also provides a standard approach and public repository for data in physical units, making such data more available, useful, and meaningful. Following an established set of material flow metrics used by the European Union, we have used our tool to calculate material footprints over time differentiated by oil and gas versus other extractive industries. This approach also shows the relative trade balances of the U.S. in materials. We have developed a case study for the iron and steel sector, showing how different decarbonization scenarios affect not only economy-wide greenhouse gas emissions, but also total material use.

circular economy↗
DOE OSTI2026

MFC 5.0: An exascale many-physics flow solver

Many problems of interest in engineering, medicine, and the fundamental sciences rely on high-fidelity flow simulation, making performant computational fluid dynamics solvers a mainstay of the open-source software community. Previous work MFC 3.0 was made a published, documented, and open-source solver via Bryngelson et al. Comp. Phys. Comm. (2021) with numerous physical features, numerical methods, and scalable infrastructure. MFC 5.0 is a significant update to MFC 3.0, featuring a broad set of well-established and novel physical models and numerical methods, as well as the introduction of GPU and APU (or superchip) acceleration. Here, we exhibit state-of-the-art performance and ideal scaling on the first two exascale supercomputers, OLCF Frontier and LLNL El Capitan. Combined with MFC’s single-accelerator performance, MFC achieves exascale computation in practice, and achieved the largest-to-date public CFD simulation at 200 trillion grid points as a 2025 ACM Gordon Bell Prize finalist. New physical features include the immersed boundary method, N-fluid phase change, Euler–Euler and Euler–Lagrange sub-grid bubble models, fluid-structure interaction, hypo- and hyper-elastic materials, chemically reacting flow, two-material surface tension, magnetohydrodynamics (MHD), and more. Numerical techniques now represent the current state-of-the-art, including general relaxation characteristic boundary conditions, WENO variants, Strang splitting for stiff sub-grid flow features, and low Mach number treatments. Weak scaling to tens of thousands of GPUs on OLCF Summit and Frontier and LLNL El Capitan achieves efficiencies within 5% of ideal to over 90% of their respective system sizes. Strong scaling results for a 16-times increase in device count show parallel efficiencies over 90% on OLCF Frontier. MFC’s software stack has undergone further improvements, including continuous integration, which ensures code resilience and correctness through over 300 regression tests; metaprogramming, which reduces code length while maintaining performance portability; and code generation for computing chemical reactions

Computational fluid dynamics↗