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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 1,135 records · Page 63
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Flash Graphene Morphologies

Flash Joule heating (FJH) can convert almost any carbon-based precursor into bulk quantities of graphene. This work explores the morphologies and properties of flash graphene (FG) generated from carbon black. It is shown that FG is partially comprised of sheets of turbostratic FG (tFG) that have a rotational mismatch between neighboring layers. The remainder of the FG is wrinkled graphene sheets that resemble non-graphitizing carbon. To generate high quality tFG sheets, a FJH duration of 30 – 100 ms is employed. Beyond 100 ms, the turbostratic sheets have time to AB-stack and form bulk graphite. Atomistic simulations reveal that generic thermal annealing yields predominantly wrinkled graphene which displays minimal to no alignment of graphitic planes, as opposed to the high-quality tFG that might be formed under the direct influence of current conducted through the material. As a result, the tFG was easily exfoliated via shear, hence the FJH process has the potential for bulk production of tFG without the need for pre-exfoliation using chemicals or high energy mechanical shear.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2024

Unveiling the effect of composition on nuclear waste immobilization glasses’ durability by nonparametric machine learning

Abstract Ensuring the long-term chemical durability of glasses is critical for nuclear waste immobilization operations. Durable glasses usually undergo qualification for disposal based on their response to standardized tests such as the product consistency test or the vapor hydration test (VHT). The VHT uses elevated temperature and water vapor to accelerate glass alteration and the formation of secondary phases. Understanding the relationship between glass composition and VHT response is of fundamental and practical interest. However, this relationship is complex, non-linear, and sometimes fairly variable, posing challenges in identifying the distinct effect of individual oxides on VHT response. Here, we leverage a dataset comprising 654 Hanford low-activity waste (LAW) glasses across a wide compositional envelope and employ various machine learning techniques to explore this relationship. We find that Gaussian process regression (GPR), a nonparametric regression method, yields the highest predictive accuracy. By utilizing the trained model, we discern the influence of each oxide on the glasses’ VHT response. Moreover, we discuss the trade-off between underfitting and overfitting for extrapolating the material performance in the context of sparse and heterogeneous datasets.

36 MATERIALS SCIENCE↗
DOE OSTI2022

[Fe 4 S 4 ] cubane in sulfite reductases: new insights into bonding properties and reactivity

The dissimilatory sulfite reductase enzyme has very characteristic active site where the substrate binds to an iron site, ligated by a siroheme macrocycle and a thiol directly connected to a [Fe 4 S 4 ] cluster. This arrangement gives the enzyme remarkable efficiency in reducing sulfite and nitrite all the way to hydrogen sulfide and ammonia. For the first time we present a theoretical study where substrate binding modalities and activation are elucidated using active site models containing proton supply side chains and the [Fe 4 S 4 ] cluster. Density functional theory (DFT) was deployed in conjunction with the energy decomposition scheme (as implemented in AMS), the quantum theory of atoms in molecules (QTAIM), and conceptual DFT (cDFT) descriptors. We quantified the role of the electrostatic interactions inside the active site created by the side chains as well as the influence of the [Fe4S4] cluster on the substrate binding. Furthermore, using conceptual DFT results we shed light of the activation process, thus, laying foundation for further mechanistic studies. We found that the bonding of the ligands to the iron complex is dominated by electrostatic interactions, but the presence of the [Fe 4 S 4 ] cubane leads to substantial changes in electronic interaction. The spin state of the cubane, however, affects the binding energy only marginally. The conceptual DFT results show that the presence of the [Fe 4 S 4 ] cubane affects the reactivity of the active site as it is involved in electron transfer. This is corroborated by an increase in the electrophilicity index, thus making the active site more prone to react with the ligands. The interaction energies between the ligand and the siroheme group are also increased upon the presence of the cubane group, thus, suggesting that the siroheme group is not an innocent spectator but plays an active role in the reactivity of the dSIR active site.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

On the mechanisms of ion adsorption to aqueous interfaces: air-water vs. oil-water

The adsorption of ions to water-hydrophobe interfaces influences a wide range of phenomena, including chemical reaction rates, ion transport across biological membranes, and electrochemical and many catalytic processes; hence, developing a detailed understanding of the behavior of ions at water-hydrophobe interfaces is of central interest. Here, we characterize the adsorption of the chaotropic thiocyanate anion (SCN − ) to two prototypical liquid hydrophobic surfaces, water-toluene and water-decane, by surface-sensitive nonlinear spectroscopy and compare the results against our previous studies of SCN − adsorption to the air-water interface. For these systems, we observe no spectral shift in the charge transfer to solvent spectrum of SCN − , and the Gibb’s free energies of adsorption for these three different interfaces all agree within error. We employed molecular dynamics simulations to develop a molecular-level understanding of the adsorption mechanism and found that the adsorption for SCN − to both water-toluene and water-decane interfaces is driven by an increase in entropy, with very little enthalpic contribution. This is a qualitatively different mechanism than reported for SCN − adsorption to the air-water and graphene-water interfaces, wherein a favorable enthalpy change was the main driving force, against an unfavorable entropy change.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Anthropogenic aerosols prolong fog lifetime in China

Investigation of aerosol effects on fog with long-term measurements has generally focused on fog occurrence frequency and intensity; here we examine the effects on fog lifetime, fog formation, and fog dissipation. From analysis of 52 years (1960–2011) of data collected at 404 stations in China, it is found that fog lifetime exhibits a clear increasing trend with time, and the increased lifetime is mainly attributable to delayed fog dissipation. Increased aerosol levels and global warming affect fog lifetime in opposite ways; increased aerosol levels serve to prolong fog lifetime by primarily delaying fog dissipation, whereas warming decreases fog lifetime by primarily delaying fog formation. The overall aerosol effect on fog lifetime in China is shown to predominate, especially in the highly polluted region of Eastern China. The observational findings are confirmed by a suite of WRF-Chem simulations that reveal the influences of both increased aerosol levels and temperatures through a complex chain of interactions among microphysical, dynamical, thermodynamic, and radiative processes.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Anthropogenically driven climate and landscape change effects on inland water carbon dynamics: What have we learned and where are we going?

Inland waters serve as important hydrological connections between the terrestrial landscape and oceans but are often overlooked in global carbon (C) budgets and Earth System Models. Terrestrially derived C entering inland waters from the watershed can be transported to oceans but over 83% is either buried in sediments or emitted to the atmosphere before reaching oceans. Anthropogenic pressures such as climate and landscape changes are altering the magnitude of these C fluxes in inland waters. Here, we synthesize the most recent estimates of C fluxes and the differential contributions across inland waterbody types (rivers, streams, lakes, reservoirs, and ponds), including recent measurements that incorporate improved sampling methods, small waterbodies, and dried areas. Across all inland waters, we report a global C emission estimate of 4.40 Pg C/year (95% confidence interval: 3.95–4.85 Pg C/year), representing a 13% increase from the most recent estimate. In this work, we also review the mechanisms by which the most globally widespread anthropogenically driven climate and landscape changes influence inland water C fluxes. The majority of these drivers are expected to influence terrestrial C inputs to inland waters due to alterations in terrestrial C quality and quantity, hydrological pathways, and biogeochemical processing. We recommend four research priorities for the future study of anthropogenic alterations to inland water C fluxes: (1) before-and-after measurements of C fluxes associated with climate change events and landscape changes, (2) better quantification of C input from land, (3) improved assessment of spatial coverage and contributions of small inland waterbodies to C fluxes, and (4) integration of dried and drawdown areas to global C flux estimates. Improved measurements of inland water C fluxes and quantification of uncertainty in these estimates will be vital to understanding both terrestrial C losses and the “moving target” of inland water C emissions in response to rapid and complex anthropogenic pressures.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Conversion kinetics of container glass batch melting

Abstract Understanding the batch‐to‐glass conversion process is fundamental to optimizing the performance of glass‐melting furnaces and ensuring that furnace modeling can correctly predict the observed outcome when batch materials or furnace conditions change. To investigate the kinetics of silica dissolution, gas evolution, and primary foam formation and collapse, we performed X‐ray diffraction, thermal gravimetry, feed expansion tests, and evolved gas analysis of batch samples heated at several constant heating rates. We found that gas evolving reactions, foaming, and silica dissolution depend on the thermal history of the batch in a similar manner: the kinetic parameters of each process were linear functions of the square root of the heating rate. This kinetic similarity reflects the stronger‐than‐expected interdependence of these processes. On the basis of our results, we suggest that changes in furnace operating conditions, such as firing or boosting, influence the melting rate less than what one would expect without consideration of batch conversion kinetics.

Ueda, Nanako↗
DOE OSTI2023

Fungal Hyphosphere Microbiomes Are Distinct from Surrounding Substrates and Show Consistent Association Patterns

Fungi and bacteria are the most abundant and diverse organisms in soils (perhaps more so than any other habitat on earth), and together these microorganisms contribute to broad soil ecosystem processes. There is a suite of bacteria that appears consistently within the physical space called the hyphosphere, the area of influence surrounding fungal hyphae.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Cumulonimbus Clouds Convert a Smaller Fraction of CAPE into Kinetic Energy in a Warmer Atmosphere

Abstract This study investigates how entrainment’s diluting effect on cumulonimbus updraft buoyancy is affected by the temperature of the troposphere, which is expected to increase by the end of the century. A parcel model framework is constructed that allows for independent variations in the temperature ( T ), the entrainment rate ε , the free-tropospheric relative humidity (RH), and the convective available potential energy (CAPE). Using this framework, dilution of buoyancy is evaluated with T and RH independently varied and with CAPE either held constant or increased with temperature. When CAPE is held constant, buoyancy decreases as T increases, with parcels in warmer environments realizing substantially smaller fractions of their CAPE as kinetic energy (KE). This occurs because the increased moisture difference between an updraft and its surroundings at warmer temperatures drives greater updraft dilution. Similar results are found in midlatitude and tropical conditions when CAPE is increased with temperature. With the expected 6%–7% increase in CAPE per kelvin of warming, KE only increases at 2%–4% K −1 in narrow updrafts but tracks more closely with CAPE at 4%–6% in wider updrafts. Interestingly, the rate of increase in the KE with T becomes larger than that of CAPE when the later quantity increases at more than 10% K −1 . These findings emphasize the importance of considering entrainment in studies of moist convection’s response to climate change, as the entrainment-driven dilution of buoyancy may partially counteract the influence of increases in CAPE on updraft intensity. Significance Statement Cumulonimbus clouds mix air with their surrounding environment through a process called entrainment, which controls how efficiently environmental energy is converted into upward speed in thunderstorm updrafts. Our research shows that warmer temperatures will exacerbate the moisture difference between cumulonimbus updrafts and their surroundings, leading to greater mixing and less efficient conversion of environmental energy into updraft speeds. This effect should be considered in future research that investigates how climate change will affect cumulonimbus clouds.

Peters, John M.↗
DOE OSTI2025

Investigating Aerosol and Meteorological Influences on Convective Clouds in Houston, Texas, during the TRACER/ESCAPE Field Campaigns

Aerosols serve as cloud condensation nuclei, shaping the microphysical properties of cloud droplets. Aerosol effects on convective clouds are complex and remain controversial. The debate centers around the process of aerosol-induced invigoration of deep convection, a phenomenon that could significantly affect convective cloud properties but lacks robust evidence due to methodological limitations in observational approaches and questions about the robustness of modeling studies. Resolving these discrepancies is crucial for understanding how aerosols affect the atmosphere. Here, this study examines the effects of meteorological and aerosol parameters in a weakly synoptic-driven convective environment, where the influence of aerosols may be more pronounced and observable. Daily atmospheric soundings and aerosol concentrations from several ground instruments collected during the summer of 2022 in Houston, Texas, as part of the Tracking Aerosol Convection interactions Experiment (TRACER) and Experiment of Sea Breeze Convection, Aerosols, Precipitation, and Environment (ESCAPE) field campaigns are analyzed. Statistical learning methods are applied to uncover the complex relationships between aerosols, meteorology, and convective cloud characteristics, such as cell area and echo-top height. The findings reveal that higher aerosol concentrations are associated with narrower convective cells, which we argue contradicts the idea of stronger convection with increased aerosol loading. However, once the data are clustered by the synoptic environment, the relationship between aerosol loading and convective cell area diminishes, indicating that the covariablity between synoptic-scale weather patterns, local thermodynamics, and aerosol loading makes it challenging to draw definitive conclusions about the specific impacts of aerosols on convective cloud properties.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Understanding the tool influence function during sub-aperture belt-on-wheel glass polishing

The tool influence function (TIF) during sub-aperture belt-on-wheel polishing has been evaluated as a function of various process conditions (belt use/wear, dwell time, displacement, belt velocity, and wheel modulus and diameter) on fused silica glass workpieces using C e O 2 polishing media. TIF spots are circular or elliptical in shape with a largely flat bottom character. Furthermore, the volumetric removal rate varies significantly with belt use (or wear), stabilizing after ~<!-- ~ --> 15 m i n of use. A modified Preston model, where the pressure dependence is adjusted using a different scaling of the wheel modulus ( E w 0.5 ), largely predicts the volumetric removal rate over the range of process conditions evaluated. The relatively high volumetric removal rate of 30 -<!-- - --> 60 m m 3 / h using a fixed C e O 2 -in-resin-host belt offers a rapid, and hence, more economical, initial polish of aspheric and freeform optics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Deterministic and Statistical Modeling of a New Thermal Breakout Technology for Measuring the Maximum Horizontal In-Situ Stress

The current state-of-the-art technology for in-situ stress measurements involves an integrated approach that combines borehole breakout observations, drilling-induced tensile fractures, and hydraulic fracturing tests (i.e., “mini-fracs”). This methodology has achieved wide application in the oil and gas industry but has several limitations that often prevent successful in-situ stress measurements. One major limitation is that breakouts do not appear in all boreholes and are generally only a natural occurrence that cannot easily be controlled. Because borehole breakouts are used to directly measure the maximum horizontal in-situ stress magnitude, the absence of borehole breakouts presents a major data gap for in-situ stress measurements. In response to this data gap, a new US Department of Energy (US DOE)-sponsored thermal breakout technology that will provide a method for thermally inducing borehole breakouts and allow the consistent measurement of the maximum horizontal stress magnitude is currently in development. This thermal breakout technology involves heating the borehole and increasing the thermoelastic compressive stress in the rock until a breakout develops, which can be directly correlated to the maximum horizontal stress magnitude. The first step in this project was an analytical modeling study of the thermal breakout process. Based on the Kirsch solution (Kirsch 1898), a deterministic and statistical analysis was performed on the pertinent parameters that influence the maximum horizontal stress calculation. As a result of the analysis, the findings indicate that the thermal breakout technology is feasible and provides improved accuracy and/or an enhanced ability to measure the maximum horizontal stress. Future work as part of this US DOE-sponsored project includes additional validation through more detailed numerical modeling, laboratory testing, and field testing of the thermal breakout technology.

58 GEOSCIENCES↗
DOE OSTI2021

Development of Enabling Technologies for Chemical Looping Combustion and Chemical Looping with Oxygen Uncoupling (Final Report)

This report summarizes results from the project, “Development of Enabling Technologies for Chemical Looping Combustion and Chemical Looping with Oxygen Uncoupling,” which evaluated several aspects of dual fluidized bed chemical looping combustion and chemical looping with oxygen uncoupling (CLOU). The objective was to provide tools and enabling technologies to help advance fluidized bed chemical looping technology to pilot, demonstration and commercial scale. One focus area is oxygen carriers, which are key to chemical looping combustion. The copper oxygen carrier-coal ash system was systematically evaluated through a combination of thermodynamic modeling and lab-scale experiments, taking into consideration different oxygen carrier support materials and coal types. A method of mapping “safe” and “risk” zones for different combinations was established, and recommendations for target conditions are provided. In addition, a simple solution for limiting negative influence of some coal ashes, namely adding small amounts of calcium to the system, is proposed. In addition, a novel process for recovering and recycling copper from spent oxygen carriers is proposed. A new approach for design and operation of loop seals in a CLOU system was developed, and involves distinct gas injection points and a short horizontal section to help control the fate of the fluidizing gases. For the air-to-fuel reactor loop seal, the upstream side is fluidized with air, ideally input into the side rather than into the bottom, which prevents uncoupling (reduction) of the oxygen carrier before entering the fuel reactor. Also, alternative for separating oxygen carrier particles and gas in circulating fluidized bed-based chemical looping system is proposed. A new reduced reaction scheme for conversion of coal in copper-based CLOU was developed and implemented into CPFD Software’s Barracuda VR package. The resulting model provides higher fidelity than the baseline, especially when it comes to minor reactions that are part of the overall combustion environment. For in-reactor heat extraction, it was determined in this project that the best way to do that in a dual circulating fluidized-bed system is through heat exchange low in the air reactor. The air reactor is the hotter of the two and for a fast-fluidized circulating bed, the lower, more dense section has a higher heat transfer coefficient and offers more consistent particle-wall contact since it doesn’t have the splashing behavior the top of the bed does. It was determined that just the wall surface area in the lower quarter to third of the air reactor is sufficient to control temperatures in both reactors. Finally, consideration was given to a new concept for CLC, which involves a staged fuel reactor with a different type of oxygen carrier in each stage.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2023

Future Response of Coastal Wetlands to Environmental Stresses: Algorithm Comparison of Numerical Models

Coastal wetlands are a critical component of the earth system that strongly influence the global water and biogeochemical cycles. They are also likely important sentinel of climate change. Because eco-geomorphological processes have long been recognized to be important for coastal wetland survival under accelerated sea-level rise (SLR), many eco-geomorphology models have been developed to assess the impact of climate change on coastal wetlands. Although these models differ substantially in complexity and numerical methods, few studies have investigated the algorithm-level uncertainties in these models. In this study, we developed a multiple-algorithm model framework of coastal wetlands that represents coastal hydrodynamics (such as water level, significant wave height and bottom shear stress) and four eco-geomorphological processes: mineral accretion, organic matter accretion, storm surge erosion and landward migration. We validated the model at three representative coastal wetland sites (Venice Lagoon, Plum Island Estuary and Hunter Estuary) for hydrodynamics, mineral accretion and organic matter accretion. Through model-data comparison, we showed that the model can well capture the dynamics of hydrodynamical and eco-geomorphological conditions in the study sites. Importantly, analysis of the multiple-algorithm simulations suggests that differences in the process representation of mineral and organic matter accretion may contribute to the recent contradicting predictions of coastal wetland evolution under accelerated SLR.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Phase-field modeling for restructuring in the dark zone of high burnup UO 2

This report summarizes the mesoscale modeling work performed in fiscal year 2024 under the Nuclear Energy Advanced Modeling and Simulation (NEAMS) program to capture the microstructural evolution and restructuring observed in the dark regions of high burnup UO 2 nuclear fuel. This is the first attempt to realistically simulate the restructuring behavior observed in different region of a high burnup fuel. We employ a grand-potential based phase-field model to concurrently evaluate the formation of subgrains and growth of fission bubbles within the fuel. A energy-based subgrain formation criteria is introduced to simulate the restructuring process. Effect of different initial conditions and different modeling parameters are studies systematically to capture how each of these parameters influence the characteristics of the restructured fuel. It is observed that the subgrain formation begins around existing fission gas bubbles and then proceeds towards triple junctions, grain boundaries and grain interiors. It is demonstrated that restructuring is influenced by a combination of initial dislocation densities, subgrain formation rate, and temperature. Rate of restructuring increases with increase in fuel temperature. A restructuring bias is observed within the microstructure due to variation in defect accumulation among different grains. Furthermore, bubble sizes and distribution does not have a significant effect on rate of restructuring. The predicted microstructures resembles the characteristics of the restructured regions as observed in experiments. Finally, a correlation is presented that demonstrates the evolution of the restructuring volume fraction as a function of local effective burnup. This work provides a first of its kind restructuring model for darkzone that can be used by BISON for performance prediction of high burnup UO 2 fuel.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

Enhancements to Lab-on-a-Fish Technology: Final Report for I3T Project 81245

PNNL has engaged in discussions with several organizations regarding potential future collaborations. PNNL has developed the Lab-on-a-Fish prototypes and produced video instructions for an organization conducting research on shark eggs. Several organizations have expressed interest in using the Lab-on-a-Fish for their studies. We’ve also updated two versions of the Lab-on-a-Fish to expand its applications to a wider range of animal studies and accelerate its commercialization. The new design of the Lab-on-a-Fish, which incorporates PCB-based electrodes, has demonstrated the ability to capture clear ECG signals without the need for additional needle-shaped electrodes. This innovation eliminates the need for implanting electrodes beneath the fish's skin at specific locations, which is required with the current version of Lab-on-a-Fish. This change significantly simplifies the manufacturing and implantation process. For the Lab-on-a-Fish design that uses an optical pulse oximeter, the measurement results were primarily influenced by respiratory activity rather than heart rate. This occurred because the oximeter was placed beneath the operculum. Further research and development are needed to explore more suitable locations and methods for accurate pulse oximeter measurements.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Conjugate Heat Transfer Modeling of Salt-Filled Fuel Pins for Stable Salt Reactor Safety Analysis

The Stable Salt Reactor (SSR) combines the proven structural design of light water reactor fuel assemblies with the inherent safety and fuel-cycle advantages of molten salt technology. In its fast reactor configuration, the SSR utilizes recycled nuclear waste as fuel, sealed within narrow salt-filled fuel pins and cooled by a surrounding liquid salt coolant. Reliable transfer of heat from the molten fuel salt through the cladding to the external coolant is essential for both reactor safety and performance. This work investigates conjugate heat transfer (CHT) in the SSR’s salt-filled fuel pins using NekRS, a high-fidelity spectral element computational fluid dynamics (CFD) solver. The analyses capture internal natural convection within the molten fuel salt and external forced convection in the coolant, under steady-state and transient operating conditions. Parametric studies evaluate how variations in reactor power and coolant flow rate influence heat transfer distributions and system response. The high-fidelity CFD results are time-averaged and post-processed for direct comparison with moderate-fidelity Reynolds-averaged Navier–Stokes (RANS) models, and for the development of reduced-order models within the SAM system code. These validated models support fast-running safety analyses of normal and off-normal transients, improving predictive capability for key safety margins. By integrating advanced CFD with system-level safety tools, this study strengthens the modeling framework for SSR design, reduces uncertainty in molten salt CHT simulations, and accelerates the engineering and licensing of next-generation nuclear reactors.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2021

Recent Trends and Innovation in Additive Manufacturing of Soft Functional Materials

The growing demand for wearable devices, soft robotics, and tissue engineering in recent years has led to an increased effort in the field of soft materials. With the advent of personalized devices, the one-shape-fits-all manufacturing methods may soon no longer be the standard for the rapidly increasing market of soft devices. Recent findings have pushed technology and materials in the area of additive manufacturing (AM) as an alternative fabrication method for soft functional devices, taking geometrical designs and functionality to greater heights. For this reason, this review aims to highlights recent development and advances in AM processable soft materials with self-healing, shape memory, electronic, chromic or any combination of these functional properties. Furthermore, the influence of AM on the mechanical and physical properties on the functionality of these materials is expanded upon. Additionally, advances in soft devices in the fields of soft robotics, biomaterials, sensors, energy harvesters, and optoelectronics are discussed. Lastly, current challenges in AM for soft functional materials and future trends are discussed.

36 MATERIALS SCIENCE↗