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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 289 records · Page 16
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Temperature Dependence of Structural Relaxation in Glass-Forming Liquids and Polymers

Understanding the microscopic mechanism of the transition of glass remains one of the most challenging topics in Condensed Matter Physics. What controls the sharp slowing down of molecular motion upon approaching the glass transition temperature T g , whether there is an underlying thermodynamic transition at some finite temperature below T g , what the role of cooperativity and heterogeneity are, and many other questions continue to be topics of active discussions. This review focuses on the mechanisms that control the steepness of the temperature dependence of structural relaxation (fragility) in glass-forming liquids. We present a brief overview of the basic theoretical models and their experimental tests, analyzing their predictions for fragility and emphasizing the successes and failures of the models. Special attention is focused on the connection of fast dynamics on picosecond time scales to the behavior of structural relaxation on much longer time scales. A separate section discusses the specific case of polymeric glass-forming liquids, which usually have extremely high fragility. We emphasize the apparent difference between the glass transitions in polymers and small molecules. We also discuss the possible role of quantum effects in the glass transition of light molecules and highlight the recent discovery of the unusually low fragility of water. At the end, we formulate the major challenges and questions remaining in this field.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Review and Summary of Corrosion Behavior for Aluminum-Clad Spent Nuclear Fuel in Dry Storage

A description of the corrosion behavior of aluminum alloys used for cladding on aluminum-based, aluminum-clad nuclear fuel used in research reactors under potential dry storage conditions has been compiled. An evaluation is made of potential additional corrosion with water postulated to not be removed during drying. The relative humidity (RH) produced by typical dryness criteria for industrial spent nuclear fuel drying is expected to be low, particularly at high temperatures (17% RH at 20°C and lower at higher temperatures). Existing corrosion data suggests that negligible vapor-phase corrosion of aluminum is expected at such low humidity, even for nominally bare aluminum surfaces. That is, the predicted relative humidity from free water (e.g., 17% RH) is below the “critical” relative humidity (~40% RH at room temperature), below which no significant corrosion is observed for bare aluminum. Furthermore, reported room-temperature corrosion rates are very low even under saturated (100% RH) water vapor. Existing results showing significant vapor-phase corrosion corresponded specifically to conditions of high temper ed with high relative humidity. A relatively large reservoir of (chemically bound) water exists in the aluminum (oxy)hydroxide films on the SNF cladding surface. The estimated total could saturate the gas even at relatively high temperature if fully released; however, its release as molecular water is expected to only be plausible if the temperature during storage exceeds both the drying temperature and the threshold for thermal decomposition of the trihydroxides (~220°C). Therefore, the combination of high temperature and high relative humidity that could drive significant corrosion is considered implausible during sealed dry storage following an appropriate drying process, to include >220°C drying for canisters that may approach or exceed this temperature during storage. Vapor-phase testing of aluminum samples with an adherent (oxy)hydroxide layer, prepared in liquid water to resemble those on actual aluminum-clad spent nuclear fuel (ASNF), did not observe evidence of additional corrosion even at combined high-temperature (up to 180°C) and high-humidity (up to 100% RH) conditions. Instead, small net mass losses were observed for most specimens and attributed to dehydration of the samples, which had been air-dried only prior to testing. ASNF being moved to dry storage is expected to have an existing (oxy)hydroxide film, suggesting that the cladding will be less prone to additional corrosion than bare aluminum metal. If significant corrosion did occur during sealed storage, the overall extent and impact is expected to be small. Corrosion post-closure of a canister would not alter the total amount of hydrogen in the canister, so it would have no effect on the maximum H 2 release already assessed in existing bounding calculations. In addition, the total amount of water in a 25-µm dense bayerite film would consume a only ~8 µm additional aluminum metal on average, if fully consumed by oxidizing aluminum metal to Al 2 O 3 . These conclusions are consistent with ASNF-in-canister simulations to date, which included a reaction pathway for corrosion using kinetics from previous literature and believed to be conservative and predicted very low rates of corrosion.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

Computer Programs For Analysis Of Thermally Reactive Tracer Tests In Geothermal Reservoirs

The Tracer Analysis Toolbox (TAT) is a stand-alone executable software package that focuses on reservoir monitoring, using changes in concentration of thermally degrading tracers between and injection well and a production well to reflect the temperature-time histories along flow paths through the reservoir. By conducting such tests periodically, the thermal evolution of the flow paths connecting injection wells to production wells can be monitored. Because this approach is sensitive to temperature along the whole path, it can detect changes well before they occur at the distal end of the path (i.e., the production well). Thus, the thermally degrading tracer method provides early detection of thermal decline before it impacts that well. The goal of TAT is to simplify planning of a reactive tracer monitoring campaign and interpretation of results by providing: (1) tracer test planning and analysis tools to define the necessary kinetic parameters, injection concentrations, and other tracer parameters that are suitable for the expected reservoir residence time and temperature, (2) identification of tracers with suitable characteristics (defined by (1)) and (3) a suite of analysis programs to analyze tracer test results.

Plummer, MitchellAaron [Idaho National Laboratory ↗
DOE OSTI2024

Mini-99 Experiment Design and Target Assembly

Qualification of nuclear fuels requires an understanding of a myriad of fuel performance variables, which requires time-consuming irradiations in test reactors. Accelerating burnup accumulation to reduce the irradiation time has historically been accomplished by increasing the 235 U enrichment in integral fuel tests, which inherently couples the fuel’s temperature and fission heat generation. Separate effects irradiation testing of nuclear fuel, using the MiniFuel target in the Oak Ridge National Laboratory’s (ORNL’s) High Flux Isotope Reactor (HFIR), offers an approach for decoupling fuel temperature and fission rate by reducing the quantity of the fuel and relying primarily on gamma heating in the surrounding components to drive fuel temperatures. However, if the fission rate is high enough, the fuel temperature will still vary over time as the fission heating changes, primarily due to poor heat conduction between the fuel and the surrounding components. This work details the design, analysis, and fabrication of a MiniFuel target which utilizes sodium bonding to improve the heat rejection from the fuel specimen, enabling the testing of higher 235 U enrichments (~8wt.%) to further accelerate burnup accumulation without prohibitively large temperature variations throughout the course of the irradiation.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Room temperature doping of Ln 3+ in perovskite nanoparticles: a halide exchange mediated cation exchange approach

This study presents a halide exchange mediated cation exchange strategy for a room temperature doping of trivalent lanthanide cations (Ln 3+ ) in cesium lead halide (CsPbX 3 ) nanoparticles (NPs). Post-synthetic addition of LnCl 3 [Ln = Nd, Sm, Eu, Tb, Dy, and Yb] to a solution of CsPbBr 3 NPs generates the corresponding lanthanide doped NPs which display host sensitized Ln 3+ emission. Structural and spectroscopic characterizations indicate a successful halide exchange and substitutional displacement of Pb 2+ by Ln 3+ . The effect of halide identity in controlling the Ln 3+ sensitization was also evaluated. Here, a photophysical framework is presented that can be used to predict the Ln 3+ sensitization in perovskite NPs semiempirically, thereby removing the constraints of trial and error in designing a perovskite NP-Ln 3+ host–guest combination.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2021

Microwave-enhanced catalytic ammonia synthesis under moderate pressure and temperature

In this study, an alternative approach based on microwave-enhanced ammonia synthesis for Haber-Bosch process was carried out under moderate pressure of 0.1–0.65 MPa and temperature range of 280–400 °C over a stable CsRu/CeO 2 catalyst. The ammonia production rate is significantly improved under microwave conditions. At 0.65 MPa and 320 °C, maximum ammonia production rate was achieved at H 2 /N 2 ratio of 1/1. Stable performance was obtained in a 6-cycles of startup-shutdown operation for cumulative on-line time of 80 h. The work demonstrates the potential of microwave catalytic technology for the distributed ammonia synthesis using renewable power having intermittent nature of energy supply.

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

Ultrafast Annealing Improves SNR and Long-Term Stability of a Highly Multiplexed Line-by-Line FBG Array Inscribed by Femtosecond Laser in a Coreless Fiber for Extreme-Temperature Applications

This study reports the fabrication of a fourth-order line-by-line fiber Bragg grating (FBG) array using femtosecond laser inscription within a highly multimode coreless optical fiber, with a particular focus on achieving substantial multiplexing capabilities. An ultrafast annealing procedure is employed, resulting in an impressive enhancement of the FBG sensor’s fringe visibility by approximately 13 dB, signifying a notable improvement of approximately ~4 dB. This substantial enhancement contributes to the long-term stability and performance of the multiplexed FBG array in extreme-temperature conditions. The systematic fabrication approach employed for the multiplexed FBG array guarantees a high signal-to-noise ratio (SNR) for each individual FBG within the array. This FBG array is intended for extreme-temperature applications, addressing limitations associated with traditional FBGs based on doped optical fibers, including SNR degradation and temperature-induced fringe drift. Testing at temperatures up to 1120 °C demonstrates the FBG array’s stability without fluctuations in readings. Furthermore, it endures seven heat cycles, spanning from 500 °C to 1120 °C, over 60 h, exhibiting outstanding thermal stability. Furthermore, this highly multiplexed FBG array with an ultrafast annealing approach holds promise for extreme-temperature environments, such as steelmaking, where precise and reliable distributed temperature monitoring is imperative.

47 OTHER INSTRUMENTATION↗
DOE OSTI2020

Quantification of High-Temperature Transition Al2O3 and Their Phase Transformations

High temperature exposure of ?-Al2O3 can lead to a series of polymorphic transformations, including the formation of ?-Al2O3 and ?-Al2O3. Quantification of the microstructure in the ?/?-Al2O3 formation range represents a formidable challenge as both phases accommodate a high degree of structural disorder. In this work, we explore the use of XRD recursive stacking formalism for quantification of high temperature transition aluminas. We formulate the recursive stacking methodology for modelling of disorder in ?-Al2O3 and twinning in ?-Al2O3 and show that explicitly accounting for the disorder is necessary to reliably model the XRD patterns of high temperature transition alumina. In the second part, we use the recursive stacking approach to study phase transformation during high temperature (1050 ºC) treatment. We show that the two different intergrowth modes of ?-Al2O3 have different transformation characteristics, and that a significant portion of ?-Al2O3 is stabilized with ?-Al2O3 even after prolonged high-temperature exposures. In discussions, we outline the limitation of the current XRD approach and discuss a possible multimodal XRD and NMR approach which can improve analysis of complex transition aluminas. This work was performed in the Wiley Environmental Molecular Sciences Laboratory (EMSL), a national scientific user facility sponsored by DOEs Office of Biological and Environmental Research and located at PNNL. The work was supported by the U.S. Department of Energy (DOE), Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences.

Kovarik, Libor↗
DOE OSTI2021

Developing Practical Models of Complex Salts for Molten Salt Reactors

Molten salt reactors (MSRs) utilize salts as coolant or as the fuel and coolant together with fissile isotopes dissolved in the salt. It is necessary to therefore understand the behavior of the salts to effectively design, operate, and regulate such reactors, and thus there is a need for thermodynamic models for the salt systems. Molten salts, however, are difficult to represent as they exhibit short-range order that is dependent on both composition and temperature. A widely useful approach is the modified quasichemical model in the quadruplet approximation that provides for consideration of first- and second-nearest-neighbor coordination and interactions. Its use in the CALPHAD approach to system modeling requires fitting parameters using standard thermodynamic data such as phase equilibria, heat capacity, and others. A shortcoming of the model is its inability to directly vary coordination numbers with composition or temperature. Another issue is the difficulty in fitting model parameters using regression methods without already having very good initial values. The proposed paper will discuss these issues and note some practical methods for the effective generation of useful models.

Besmann, Theodore M. (ORCID:0000000155980550)↗
DOE OSTI2022

Generalized quasiharmonic approximation via space group irreducible derivatives

The quasiharmonic approximation (QHA) is the simplest nontrivial approximation for interacting phonons under constant pressure, bringing the effects of anharmonicity into temperature-dependent observables. Nonetheless, the QHA is often implemented with additional approximations due to the complexity of computing phonons under arbitrary strains, and the generalized QHA, which employs constant stress boundary conditions, has not been completely developed. In this work we formulate the generalized QHA, providing a practical algorithm for computing the strain state and other observables as a function of temperature and true stress. We circumvent the complexity of computing phonons under arbitrary strains by employing irreducible second-order displacement derivatives of the Born-Oppenheimer potential and their strain dependence, which are efficiently and precisely computed using the lone irreducible derivative approach. We formulate two complementary strain parametrizations: a discretized strain grid interpolation and a Taylor series expansion in symmetrized strain. We illustrate our approach by evaluating the temperature and pressure dependence of select elastic constants and the thermal expansion in thoria (ThO 2 ) using density functional theory with three exchange-correlation functionals. The QHA results are compared to our measurements of the elastic constant tensor using time-domain Brillouin scattering and inelastic neutron scattering. Our irreducible derivative approach simplifies the implementation of the generalized QHA, which will facilitate reproducible, data-driven applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Thermal / structural analysis of the HB 650 thermal shield

Fermilab’s PIP-II project’s superconducting linear accelerator will drive the next generation of particle accelerators through a revolution in beam intensity. Key to beam intensification are the high efficiencies of niobium-tin superconducting radiofrequency (SRF) cavities operating at cryogenic temperatures near 5 Kelvin. A multifaceted approach is employed to achieve and maintain the extreme temperature. Vacuum provides the first barrier to thermal convection. Physical thermal intercept zones further isolate the exterior shell vacuum vessel at 300 Kelvin from the supercooled beamline. The first thermal intercept lies just inside the exterior vacuum vessel forming the 40 Kelvin zone. This 40K thermal shield is the focus of this investigation. In preparation for operation, the thermal shield is cooled from 300K to 40K in a slow process over 2-1/2 days. The factors limiting the cooling rate are a high thermal gradient which produces thermal strain and high mechanical stress. D ecreasing the time required to reach operational temperatures is the desired research goal. Physical testing data and finite element method (FEM) computer models from the Single Spoke Resonator – 1 (SSR1) and Linac Coherent Light Source (LCLS-II) cryomodules will be evaluated to determine needed design changes. The thermal shield design for the High Beta 650 MHz (HB650) will be modified and analyzed using FEM computer models to determine maximum cooling rate with a target of 50 thermal cycles of life. Maximum allowable stress will be determined through low cycle fatigue calculations.

43 PARTICLE ACCELERATORS↗
DOE OSTI2022

Iron isotope evidence of an impact origin for main-group pallasites

Despite decades of work, the origin of pallasite meteorites has remained enigmatic. Long thought to be samples of the core-mantle boundary of differentiated asteroids, more recent studies have suggested a range of mechanisms for pallasite formation. These include olivine-metal mixing during a planetesimal collision and the intrusion of over-pressured core liquids into a planetesimal mantle. Establishing if the olivine and metal that comprise pallasites were once equilibrated at high temperature remains key to discriminating between these hypotheses. We determined the iron isotope compositions of olivine and metal in eleven main-group pallasites and found, in all cases, that olivine is isotopically lighter than metal. To interpret these data, we constrained the olivine-metal equilibrium Fe isotope fractionation with ab initio calculations and high temperature experiments. These independent approaches show that olivine preferentially incorporates the heavy isotopes of iron relative to metal. Our results demonstrate that pallasitic olivine and metal never achieved isotopic equilibrium with respect to iron. This precludes extended cooling at high temperature and is best reconciled with an impact origin for the main-group pallasites.

58 GEOSCIENCES↗
DOE OSTI2020

Recent accelerated diversification in rosids occurred outside the tropics

Conflicting relationships have been found between diversification rate and temperature across disparate clades of life. Here, we use a supermatrix comprising nearly 20,000 species of rosids—a clade of ~25% of all angiosperm species—to understand global patterns of diversification and its climatic association. Our approach incorporates historical global temperature, assessment of species’ temperature niche, and two broad-scale characterizations of tropical versus non-tropical niche occupancy. We find the diversification rates of most subclades dramatically increased over the last 15 million years (Myr) during cooling associated with global expansion of temperate habitats. Climatic niche is negatively associated with diversification rates, with tropical rosids forming older communities and experiencing speciation rates ~2-fold below rosids in cooler climates. Our results suggest long-term cooling had a disproportionate effect on non-tropical diversification rates, leading to dynamic young communities outside of the tropics, while relative stability in tropical climes led to older, slower-evolving but still species-rich communities.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

The Use of Acoustic Cavitation to Recovery High-Assay Low-Enriched Uranium (HALEU) form TRISO Fuel Particles

Recent interest in advanced nuclear reactor concepts such as small modular reactor (SMR), micro reactor or versatile test reactor (VTR) has increased the demand for high-assay, low-enriched uranium (HALEU). The sustainable management of this resource is integral to successful resurgence of nuclear energy in the United States. The High Temperature Gas-Cooled Reactor (HTGR) concept is a prime candidate for deployment of the new fleet of SMRs, and it will become very important to have a simple and cost-effective technology to recover HALEU from short-burned, defective, or off-specification TRISO fuel particles. We have attempted to harness the high energetics of sonochemistry to penetrate the TRISO fuel particles and recover HALEU via acidic leaching. While the TRISO fuel particle design is inherently “bulletproof,” (due to the silicon carbide (SiC) layer), ultrasonic irradiation may hold the key to convenient access to its valuable contents. Sonochemistry is a field of chemistry based on acoustic cavitation, which is the formation, growth, and collapse of bubbles in liquid media.1,2 The oscillating bubble formation is produced by irradiation of a liquid media with sound waves. Literature reports indicate that collapsing bubbles induced by cavitation produces intense local heating, high pressures, and short lifetimes.1 These localized hot spots reach temperatures of ˜5000 K, pressures approaching 500 atm, and heating and cooling rates exceeding 100 K/s.1 The large temperature and pressure differentials deliver high-energy heating and microscopic explosive shock waves to a liquid media or liquid/solid interface. Cavitation at the surface of a solid in solution induces a deformation in the bubble cavity upon collapse. This deformation reinforces the bubble structure and sends a fast-moving stream of liquid through the cavity at the surface with velocities greater than 100 m/s.3 These energetic impacts have demonstrated an ability to penetrate or simply destroy the SiC shell surrounding the uranium fuel kernel during prolonged exposures to the high-power acoustic waves. Some preliminary results demonstrating HALEU recovery using sonochemistry techniques will be reported.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Integrated Transpiration and Lattice Cooling Systems developed by Additive Manufacturing with Oxide-Dispersion-Strengthened (ODS) Alloys (Final Report)

The primary goal of this research was to develop an innovative approach to provide a significantly improved level of thermal protection for hot-section components, such as turbine airfoils, in modern and future gas turbines. Current and future designs for “air breathing” turbine systems are targeting turbine inlet temperatures of 1700°C or higher, which is well beyond the substrate melting temperature, and a combined cycle energy efficiency of 65%. Meanwhile, targeted cycle efficiency calls for a reduction of the amount of coolant air significantly below the current level. Hence the development of novel internal airfoil designs that provide a satisfactory level of component durability with affordable coolant management is critical to the further advances of today’s turbine technology. This project was a response to this grand challenge with the research efforts primarily focused on the development of integrating transpiration cooling with lattice enhanced internal cooling. The research on these advanced cooling technologies was accompanied with development of anti-oxidation material in the form of oxide dispersion strengthened (ODS) alloy which also possessed enhanced high temperature strength. A novel approach of fabricating the ODS alloy as powder with high compatibility with state-of-the-art additive manufacturing (AM) process was also developed.

03 NATURAL GAS↗
DOE OSTI2024

Machine Learning and IAST-Aided High-Throughput Screening of Cationic and Silica Zeolites for Alkane Capture, Storage, and Separations

We present an approach for quantitatively predicting the temperature-dependent single-component adsorption behavior of linear alkanes in silica and Na-exchanged cationic zeolites using machine learning (ML) models trained from extensive molecular simulations based on force fields with coupled cluster accuracy. A high-performing classification model was developed to distinguish between instances with negligible and non-negligible adsorption. Subsequently, two ML models were trained to predict the single-component adsorption loading and the heat of adsorption at any pressure at 300 K for any zeolite topology and silicon-to-aluminum ratio. The ML models were trained on International Zeolite Association (IZA) zeolites, and their transferability to hypothetical zeolites was successfully validated. We then expand the power of these predictions to adsorbed mixtures at arbitrary temperatures by integrating them with the Clausius–Clapeyron equation and ideal adsorbed solution theory (IAST). This approach was validated and then applied to a temperature swing adsorption separation process to demonstrate its practical utility. We demonstrate how predictions from this ML-enabled approach can allow the selection of high-performing materials that are then validated using detailed molecular simulations based on quantitatively accurate force fields.

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

Review of the second charged-particle transport coefficient code comparison workshop

We report the results of the second charged-particle transport coefficient code comparison workshop, which was held in Livermore, California on 24–27 July 2023. This workshop gathered theoretical, computational, and experimental scientists to assess the state of computational and experimental techniques for understanding charged-particle transport coefficients relevant to high-energy-density plasma science. Data for electronic and ionic transport coefficients, namely, the direct current electrical conductivity, electron thermal conductivity, ion shear viscosity, and ion thermal conductivity were computed and compared for multiple plasma conditions. Additional comparisons were carried out for electron–ion properties such as the electron–ion equilibration time and alpha particle stopping power. Overall, 39 participants submitted calculated results from 18 independent approaches, spanning methods from parameterized semi-empirical models to time-dependent density functional theory. In the cases studied here, we find significant differences—several orders of magnitude—between approaches, particularly at lower temperatures, and smaller differences—roughly a factor of five—among first-principles models. We investigate the origins of these differences through comparisons of underlying predictions of ionic and electronic structure. The results of this workshop help to identify plasma conditions where computationally inexpensive approaches are accurate, where computationally expensive models are required, and where experimental measurements will have high impact.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗