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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 433 records · Page 24
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Systems and methods for thermal barrier coatings to modify engine component thermal characteristics

An engine component comprises one or more thermal barrier coatings applied to one or more areas of the engine component. The thermal barrier coatings reduce the temperature rate of change of the areas to which the thermal barrier coating is applied. Reducing the temperature rate of change can help reduce lattice structure damage caused by different temperatures in different areas of the engine component. The thermal barrier coating can be applied as a monolithic layer on a surface of the engine component or can be applied in different areas using patterns. The patterns allow for the tuning of the performance characteristics (temperature rate of change) of the areas of the engine component and can help reduce defect propagation, such as cracks, in the thermal barrier coating from one area of the thermal barrier coating to other areas of the thermal barrier coating.

Koci, Chad Palmer↗
DOE OSTI2024

Influence of Carboxymethyl Cellulose as a Thickening Agent for Glauber’s Salt-Based Low Temperature PCM

This work is focused on a novel, promising low temperature phase change material (PCM), based on the eutectic Glauber’s salt composition. To allow phase transition within the refrigeration range of temperatures of +5 °C to +12 °C, combined with a high repeatability of melting–freezing processes, and minimized subcooling, the application of three variants of sodium carboxymethyl cellulose (Na-CMC) with distinct molecular weights (700,000, 250,000, and 90,000) is considered. The primary objective is to optimize the stabilization of this eutectic PCM formulation, while maintaining the desired enthalpy level. Preparation methods are refined to ensure repeatability in mixing components, thereby optimizing performance and stability. Additionally, the influence of Na-CMC molecular weight on stabilization is examined through differential scanning calorimetry (DSC), T-history, and rheology tests. The PCM formulation of interest builds upon prior research in which borax, ammonium chloride, and potassium chloride were used as additives to sodium sulfate decahydrate (Glauber’s salt), prioritizing environmentally responsible materials. The results reveal that CMC with molecular weights of 250 kg/mol and 90 kg/mol effectively stabilize the PCM without phase separation issues, slowing crystallization kinetics. Conversely, CMC of 700 kg/mol proved ineffective due to the disruption of gel formation at its low gel point, hindering higher concentrations. Calculations of ionic concentration indicate higher Na ion content in PCM stabilized with 90 kg/mol CMC, suggesting increased ionic interactions and gel strength. A tradeoff is discovered between the faster crystallization in lower molecular weight CMC and the higher concentration required, which increases the amount of inert material that does not participate in the phase transition. After thermal cycling, the best formulation had a latent heat of 130 J/g with no supercooling, demonstrating excellent performance. This work advances PCM’s reliability as a thermal energy storage solution for diverse applications and highlights the complex relationship between Na-CMC molecular weight and PCM stabilization.

25 ENERGY STORAGE↗
DOE OSTI2021

Implementation of an Experimental Setup Based on the Three-Omega Method for Thermal Conductivity Measurements of Molten Salts

Molten salt reactors (MSRs) are one of the most promising next-generation nuclear reactor designs which use molten salts as the fuel and coolant. To design, model, predict, license, and operate MSRs, the behavior of the fuel and coolant must be understood as a function of temperature and irradiation, i.e., burnup. Of particular importance and complexity is the reliable and reproducible measurement of thermal conductivity of molten salts at high temperatures (> 500 °C). Thermal conductivity provides information on the rate at which heat passes through a specified material and is dependent on chemical composition. Currently, in the national laboratory complex, several methods for measuring thermal conductivity on molten salt systems are under development, however, to date, consistent data have not been produced. Typically, thermal conductivity measurements of high-temperature melts have been conducted by using the Transient Hot Wire (THW) method where thermal conductivity is determined by the change in temperature over time at a certain distance from a heating wire. Another time-dependent technique is the laser flash method, commonly used for solid samples. Laser flash requires prior measurements of density and heat capacity to calculate the thermal conductivity of the sample, introducing additional measurement errors. Steady state and time-dependent measurements such as THW and laser flash have errors from convection and ambient temperature fluctuations (heat radiation). In order to produce high fidelity thermal conductivity data, a measurement technique needs to be developed that will reduce the effect of convection at high temperatures by measuring in a very fast time window. In addition, to measure on actinide and irradiated salts the sample size should be small. Therefore, this project aims to develop a frequency-domain technique based on the three-omega (3?) method, previously proven to work on solids, nanofluids and low temperature solar salts (25 to 250 °C). If the 3?-device can be designed with materials that can withstand high temperatures (>500 °C) and can be configured to reduce errors due to convection, then it would prove to be a valuable technique for ensuring thermal conductivity on molten salt systems needed for MSR development. For this proposal, the 3? instrument will be designed, assembled, and tested on non-radioactive salts before being used on actinide bearing salts. In addition, a thermal model will be developed to determine the thermal conductivity of the sample from the measured thermal oscillation of the sensor. Because 3? is a direct method that requires a small volume of sample and works in a very fast time window, it will aid in suppressing the interference due to convection which is ideal when working with high temperature liquid samples.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

Phase Transitions and Thermal Equation of State of Fe‐9wt.%Si Applied to the Moon and Mercury

Abstract Accurate knowledge of the phase transitions and thermoelastic properties of candidate iron alloys, such as Fe‐Si alloys, is essential for understanding the nature and dynamics of planetary cores. The phase diagrams of some Fe‐Si alloys between 1 atm and 16 GPa have been back‐extrapolated from higher pressures, but the resulting phase diagram of Fe 83.6 Si 16.4 (9 wt.% Si) is inconsistent with temperature‐induced changes in its electrical resistivity between 6 and 8 GPa. This study reports in situ synchrotron X‐ray diffraction (XRD) measurements on pre‐melted and powder Fe 83.6 Si 16.4 samples from ambient conditions to 60 GPa and 900 K using an externally heated diamond‐anvil cell. Upon compression at 300 K, the bcc phase persisted up to ∼38 GPa. The hcp phase appeared near 8 GPa in the pre‐melted sample, and near 17 GPa in the powder sample. The appearance of the hcp phase in the pre‐melted sample reconciles the reported changes in electrical resistivity of a similar sample, thus resolving the low‐pressure region of the phase diagram. The resulting high‐temperature Birch‐Murnaghan equation of state (EoS) and thermal EoS based on the Mie‐Gruneisen‐Debye model of the bcc and hcp structures are consistent with, and complement the literature data at higher pressures. The calculated densities based on the thermal EoS of Fe‐9wt.%Si indicate that both bcc and hcp phases agree with the reported core density estimates for the Moon and Mercury.

Berrada, Meryem↗
DOE OSTI2020

Morphology and reactivity of size-selected titanium oxide nanoclusters on Au(111)

The morphology and reactivity of mass-selected titania clusters, Ti 3 O 6 and Ti 3 O 5 , deposited onto Au(111) were studied by scanning tunneling microscopy (STM) and temperature programmed desorption (TPD). Despite differing by only one oxygen atom, the stoichiometric Ti 3 O 6 and the sub-stoichiometric (“reduced”) Ti 3 O 5 clusters exhibit very different structures and preferred binding sites. The Ti 3 O 6 clusters preferentially bind at step edges and form small assemblies (2-4 clusters) on Au terraces, while the “reduced” Ti 3 O 5 clusters form much larger fractal-like assemblies that can extend across step boundaries. Annealing the Ti 3 O 5,6 /Au(111) systems to higher temperatures causes changes in the size-distributions of cluster assemblies but does not lead to the formation of TiO x nanoislands for temperatures ≤ 700 K. Reactivity studies show that the reduced Ti 3 O 5 cluster has higher activity than Ti 3 O 6 for 2-propanol dehydration, although both clusters exhibit substantial activity for dehydrogenation to acetone. Calculations using DFT+U suggest that the differences in aggregate morphology and reactivity are associated with the number of undercoordinated Ti 3c sites in the supported clusters.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Plant‐Induced Changes Mediate Belowground Carbon Cycling in an Experimentally Warmed Peatland

Warming and elevated atmospheric CO 2 profoundly impact peatland ecosystems, particularly through changes in plant species composition. Plants regulate the initial input of organic compounds to peatland belowground systems, controlling the availability of electron donors and electron acceptors that fuel microbially mediated organic matter decomposition to CO 2 and CH 4 . However, explicit links between porewater CO 2 and CH 4 dynamics and plant-derived chemical compounds remain relatively undefined. In a whole ecosystem warming experiment, we investigated how warming affects plant leaf chemical composition and species assemblages, and how the alteration of leaf-derived organic compounds supplied to the subsurface impacts belowground CO 2 and CH 4 production. While earlier studies at our site found no temperature-dependent changes in CH 4 production pathways, our extended timeseries has revealed increased acetoclastic methanogenesis at higher temperatures in certain peat depths, correlated with elevated porewater phenolics. These changes appear driven by the observed increased plant productivity and altered vegetation inputs, which accelerate decomposition and fuel CH 4 production through enhanced substrate availability. In conclusion, we observed warming-induced changes in molecular composition both between and within plant species, suggesting that plant-mediated controls on belowground carbon processing are more complex than previously recognized.

Wilson, Rachel M. [Florida State Univ., Tallahasse↗
DOE OSTI2024

A machine learning approach for determining temperature-dependent bandgap of metal oxides utilizing Allen–Heine–Cardona theory and O’Donnell model parameterization

To evaluate the high temperature sensing properties of metal oxide and perovskite materials suitable for use in combustion environments, it is necessary to understand the temperature dependence of their bandgaps. Although such temperature-driven changes can be calculated via the Allen–Heine–Cardona (AHC) theory, which assesses electron–phonon coupling for the bandgap correction at given temperatures, this approach is computationally demanding. Another approach to predict bandgap temperature-dependence is the O’Donnell model, which uses analytical expressions with multiple fitting parameters that require bandgap information at 0 K. This work employs data-driven Gaussian process regression (GPR) to predict the parameters employed in the O’Donnell model from a set of physical features. We use a sample of 54 metal oxides for which density functional theory has been performed to calculate the bandgap at 0 K, and the AHC calculations have been carried out to determine the shift in the bandgap at non-zero temperatures. As the AHC calculations are impractical for high-throughput screening of materials, the developed GPR model attempts to alleviate this issue by predicting the O'Donnell parameters purely from physical features. To mitigate the reliability issues arising from the very small size of the dataset, we apply a Bayesian technique to improve the generalizability of the data-driven models as well as quantify the uncertainty associated with the predictions. The method captures well the overall trend of the O’Donnell parameters with respect to a reduced feature set obtained by transforming the available physical features. Quantifying the associated uncertainty helps us understand the reliability of the predictions of the O’Donnell parameters and, therefore, the bandgap as a function of temperature for any novel material.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Room-temperature valence transition in a strain-tuned perovskite oxide

Abstract Cobalt oxides have long been understood to display intriguing phenomena known as spin-state crossovers, where the cobalt ion spin changes vs. temperature, pressure, etc. A very different situation was recently uncovered in praseodymium-containing cobalt oxides, where a first-order coupled spin-state/structural/metal-insulator transition occurs, driven by a remarkable praseodymium valence transition. Such valence transitions, particularly when triggering spin-state and metal-insulator transitions, offer highly appealing functionality, but have thus far been confined to cryogenic temperatures in bulk materials (e.g., 90 K in Pr 1- x Ca x CoO 3 ). Here, we show that in thin films of the complex perovskite (Pr 1- y Y y ) 1- x Ca x CoO 3-δ , heteroepitaxial strain tuning enables stabilization of valence-driven spin-state/structural/metal-insulator transitions to at least 291 K, i.e., around room temperature. The technological implications of this result are accompanied by fundamental prospects, as complete strain control of the electronic ground state is demonstrated, from ferromagnetic metal under tension to nonmagnetic insulator under compression, thereby exposing a potential novel quantum critical point.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Designing Thermomechanically Stable Nanocrystalline Alloys for Low Friction and Wear: A Perspective

In this Perspective, we discuss recent work and future trends on the usage of thermomechanically stable and selflubricating nanocrystalline (NC) alloys for low friction and wear applications. The theoretical underpinnings and mechanistic framework for attaining and maintaining low friction and wear in metal contacts are presented. Initial work on stress, time, and temperature-dependent changes in friction and wear in NC alloys validates the models, demonstrating lower friction from decreased interfacial strength, contact pressure, sliding speed, and temperature and increased roughness and material hardness. Subsequent work reveals that NC Pt−Au, metal nitrides, complex-concentrated, and high-entropy alloys come with additional stabilization factors such as low-friction carbon tribofilms and oxide/amorphous−crystalline layers but are still susceptible to destabilization factors including irradiation and adverse environmental conditions.

alloys↗
DOE OSTI2022

Metal–ceramic composite structures for fabrication of high power density plasmonic devices

The recent decade brought many advances to plasmonics, but high power density plasmonic antennas designed to behave as heaters or operate in high temperature environments are still facing material stability challenges preventing their ultimate use. Gold has been the optimal choice among plasmonic materials but experiences morphology changes at temperature that result in device efficiency reduction and failure. Bulk titanium nitride has been explored as a solution but has deal-breaking tradeoffs in device quality factor. In this paper, we explore via proof-of-concept the use of a metal–ceramic composite structure to determine whether a bulk Au nanorod can provide strong plasmonic resonances while coated with an ultrathin conformal layer of titanium nitride or silica to provide morphological stability and sufficient plasmonic activity without excessive resonance quality degradation. We show SEM-level morphological stability for temperatures up to 500 °C with coatings below 4 nm. Computer modeling suggests the ultrathin titanium nitride has detrimental effects on the strong plasmonic resonances of a Au nanorod. Here, we then looked into other possible coatings for solutions to stabilize high power density plasmonic antennas including plasmonic oxides, metal adhesion layers, and silica, the latter appearing to be the best option while lowering the overall peak electric field intensity, the silica increases the electric field intensity at its boundary.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Economic Valuation of Coccidioidomycosis (Valley Fever) Projections in the United States in Response to Climate Change

Coccidioidomycosis, or valley fever, is an infectious fungal disease currently endemic to the southwestern United States. Symptoms of valley fever range in severity from flu-like illness to severe morbidity and mortality. Warming temperatures and changes in precipitation patterns may cause the area of endemicity to expand northward throughout the western United States, putting more people at risk for contracting valley fever. This may increase the health and economic burdens from this disease. We developed an approach to describe the relationship between climate conditions and valley fever incidence using historical data and generated projections of future incidence in response to both climate change and population trends using the Climate Change Impacts and Risk Analysis (CIRA) framework developed by the U.S. Environmental Protection Agency. We also developed a method to estimate economic impacts of valley fever that is based on case counts. For our 2000–15 baseline time period, we estimated annual medical costs, lost income, and economic welfare losses for valley fever in the United States were 400,000 USD per case, and the annual average total cost was 3.9 billion USD per year. For a high greenhouse gas emission scenario and accounting for population growth, we found that total annual costs for valley fever may increase up to 164% by year 2050 and up to 380% by 2090. By the end of the twenty-first century, valley fever may cost 620,000 USD per case and the annual average total cost may reach $18.5 billion per year. This work contributes to the broader effort to monetize climate change–attributable damages in the United States.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Asymmetric daytime and nighttime surface temperature feedback induced by crop greening across Northeast China

Mid-high latitude Northeast China witnessed significant crop greening from 2001 to 2020, as evidenced by satellite records and field observations. The land surface temperature of croplands during the growing season showed a decreasing trend, suggesting negative surface temperature feedback to crop greening of agricultural ecosystems in mid-high latitude Northeast China. Here, using time-series remote sensing products and long-term scenario simulations, the present study highlights that crop greening can slow climate warming. Our study noted a stronger surface cooling effect induced by crop greening during the growing season in the day than at the night, which contributed to asymmetric diurnal temperature cycle changes in Northeast China. In addition, our biophysical mechanism analysis revealed aerodynamic and surface resistances as the major driving factors for the daytime land surface temperature (LST) cooling effect induced by crop greening, while the ground heat flux and ambient temperature feedback as the major attributes of the nighttime LST cooling impact due to crop greening.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

High-Temperature Gas Sensor Materials with Properties Predicted via First-Principles Calculations with Machine Learning Modeling and Experimental Corroboration

Understanding the temperature dependence of functional properties of sensing materials is vital for their applications in combustion environments. The electron-phonon coupling that derives the electronic structure change with temperatures is a key property of interest as it affects other sensing responses. Herein, we first assess the temperature dependence of band gap renormalization in sensing materials by employing Allen-Heine-Cardona (AHC) theory with density functional theory (DFT) simulations corroborated with experimental observation. As the AHC calculations are impractical for high-throughput screening of materials, we employ data-driven Gaussian process regression to predict the parameters employed in the O’Donnell empirical model from a set of physical features. To mitigate the reliability issues arising from the small size of the dataset, we apply a Bayesian technique to improve the generalizability of the data-driven models as well as to quantify the uncertainty associated with theoretical predictions. These models capture well the overall trend of the O’Donnell parameters with respect to a reduced feature set obtained by transforming the available physical features. Quantifying the associated uncertainty helps us understand the reliability of the predictions and, therefore, the variation of bandgap as a function of temperature for other novel materials. The predicted candidates from machine learning models are further validated by experiments and DFT calculations.

bandgap renormalization↗
DOE OSTI2023

Dynamic Thermal Performance Analysis of PCM Products Used for Energy Efficiency and Internal Climate Control in Buildings

PCMs are attractive for the future generation of buildings, where energy efficiency targets and thermal comfort expectations are increasingly prioritized. Experimental analysis of local thermal processes in these dynamic components and whole-building energy consumption predictions are essential for the proper implementation of PCMs in buildings. This paper discusses the experimental analysis of the thermophysical characteristics of both a latent heat storage material (PCM) and a product containing this PCM. The prototype product under investigation is a panelized PCM technology containing inorganic, salt-hydrate-based PCM. The thermal analysis includes studies of melting and freezing temperatures, enthalpy changes during phase change processes, nucleation intensity, sub-cooling effects, and PCM stability. The PCM’s stability is also investigated, as is the ability of PCM products to control local temperatures and peak load transmission times. Two inorganic PCM formulations based on calcium chloride hexahydrate (CaCl 2 .6H 2 O) were prepared and tested in laboratory conditions. Material-scale testing results were compared with outcomes from the system-scale analysis, using both laboratory test methods as well as field exposure in test huts. This work demonstrates that PCM technologies used in buildings can effectively control both the magnitude of thermal storage capacity as well as the time of the peak thermal load. It was found that commonly used material-scale testing methods may not always be beneficial in assessing the dynamic thermal performance characteristics of building technologies containing PCMs.

42 ENGINEERING↗
DOE OSTI2021

Gas phase protonated nicotine is a mixture of pyridine- and pyrrolidine-protonated conformers: implications for its native structure in the nicotinic acetylcholine receptor

The infrared (IR) spectra of gas phase protonated nicotine has been measured in the never-before probed N–H “fingerprint region” (3200–3500 cm -1 ). The protonated molecules generated by an electrospray source are thermalized in the first ion trap with water vapor and He gas at a pre-determined temperature prior to being probed by IR spectroscopy in the second ion trap at 4 K. The IR spectra exhibit two N–H stretching bands which are assigned to the pyridine and pyrrolidine protomers with the aid of high-level electronic structure calculations. This finding is in sharp contrast to previous spectroscopic studies that suggested a single population of the pyridine protomer. The relative populations of the two protomers vary by changing the temperature of the thermalizing trap from 180-300 K. The relative conformer populations at 240 K and 300 K are well reproduced by the theoretical calculations, unequivocally determining that gas phase nicotine is a 3 : 2 mixture of both pyridine and pyrrolidine protomers at room temperature. The thermalizing anhydrous vapor does not result in any population change. It rather demonstrates the catalytic role of water in achieving equilibrium between the two protomers. The combination of IR spectroscopy and electronic structure calculations establish the small energy difference between the pyridine and pyrrolidine protomers in nicotine. Finally, one of the gas phase nicotine pyrrolidine protomers has the closest conformational resemblance among all low-lying energy isomers with the X-ray structure of nicotine in the nicotinic acetylcholine receptor (nAChR).

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

Random copolymer of poly(polyethylene glycol methyl ether)methacrylate as tunable transition temperature solid-solid phase change material for thermal energy storage

Polymer based phase change materials (PCM) for thermal energy storage (TES) applications have gained some attention recently due to their high stability and potential solid to solid phase transition. In this work, we are the first to utilize a simple copolymerization strategy for static tunability transition temperature (T t ) of polymeric PCM. The copolymerization between short and long side chain polyethylene glycol based methacrylate polymers was designed to tune T t with minimum impact on their energy density. Polarized optical microscope and x-ray techniques were also used to understand the relationship between crystal structure and T t of different copolymer composition which was discussed in the context. The solid to solid transition polymeric PCM were successfully developed with tunable T t ranged from 18 °C to 35 °C which is suitable toward building envelop applications.

14 SOLAR ENERGY↗
DOE OSTI2021

Extraordinarily strong magneto-responsiveness in phase-separated LaFe 2 Si

Materials responding vigorously to minor variations of external stimuli with negligible hysteresis could revolutionize many of the energy technologies, including refrigeration, actuation, and sensing. Here, we report a combined experimental and theoretical study of a two-phase composite, naturally formed at the LaFe 2 Si stoichiometry, which exhibits a nearly anhysteretic, two-step first-order ferromagnetic-to-paramagnetic phase transformation with enhanced sensitivity to an external magnetic field. Other unusual properties include a large plateau-like positive magnetoresistance, magnetic-field-induced temperature and entropy changes occurring over a wide temperature range, and a Griffiths-like phase associated with short-range ferromagnetic clustering in the paramagnetic state. The heat capacity, magnetization, Mössbauer spectroscopy, and electrical resistivity, all exhibit characteristic, unusually sharp, first-order discontinuities even in magnetic fields as high as 100 kOe. We expect that similar phenomena could be designed in other mixed-phase systems, leading to novel functionalities, such as giant caloric effects in many yet undiscovered or/and underperforming intermetallic compounds.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Emergence of Fermi arcs due to magnetic splitting in an antiferromagnet

The Fermi surface plays an important role in controlling the electronic, transport and thermodynamic properties of materials. As the Fermi surface consists of closed contours in the momentum space for well-defined energy bands, disconnected sections known as Fermi arcs can be signatures of unusual electronic states, such as a pseudogap. Another way to obtain Fermi arcs is to break either the time-reversal symmetry or the inversion symmetry of a three-dimensional Dirac semimetal, which results in formation of pairs of Weyl nodes that have opposite chirality, and their projections are connected by Fermi arcs at the bulk boundary. Here, we present experimental evidence that pairs of hole- and electron-like Fermi arcs emerge below the Neel temperature (TN) in the antiferromagnetic state of cubic NdBi due to a new magnetic splitting effect. The observed magnetic splitting is unusual, as it creates bands of opposing curvature, which change with temperature and follow the antiferromagnetic order parameter. This is different from previous theoretically considered and experimentally reported cases of magnetic splitting, such as traditional Zeeman and Rashba, in which the curvature of the bands is preserved. Therefore, our findings demonstrate a type of magnetic band splitting in the presence of a long-range antiferromagnetic order that is not readily explained by existing theoretical ideas.

36 MATERIALS SCIENCE↗