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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 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

siRNA high throughput screening identifies regulators of chloropicrin and hydrogen fluoride injury in human corneal epithelial cell models

Corneal injuries induced by various toxicants result in similar clinical presentations such as corneal opacity and neovascularization. Many studies suggest that several weeks post-exposure a convergence of the molecular mechanisms drives these progressive pathologies. However, chemical agents vary in toxicological properties, and early molecular responses are anticipated to be somewhat dissimilar for different toxicants. In this report we chose 3120 targets from the Dharmacon Human Druggable genome to screen for chloropicrin (CP) and hydrogen fluoride (HF) corneal injury as we hypothesized that targets identified in vitro may be effective as therapeutic targets in future studies. Human immortalized corneal epithelial cells (SV40-HCEC) were used for screening. Cell viability and IL-8 were analyzed to down-select hits into validation studies, where multiplex cytokine analysis and high content analysis were performed to understand toxicant effect and target function. Some endpoints were also evaluated in a second human immortalized corneal epithelial cell line, TCEpi. Over 20 targets entered validation studies for CP and HF; of these, only three targets were shared: NR3C1, RELA, and KMT5A. These findings suggest that early molecular responses to different toxicants may be somewhat distinctive and present dissimilar targets for possible early intervention.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2022

Infrared laser ablation of poly(vinylidene fluoride): The Loss of HF

The mechanism and kinetics of infrared laser ablation of poly(vinylidene fluoride) (PVDF) in vacuum have been investigated to understand how this can be used as a polymer processing technology. The laser heats the surface and initiates decomposition of macromolecules in the molten polymer layer which rapidly leads to production of an ablative flow of polymer decomposition products. There is only a short induction period of up to 2 s before ablation begins. After the initial period, the rate of mass loss increases linearly with the time of laser exposure. Spherical particles with an average diameter of about 100 nm are formed on the surface of the powder coating obtained by laser ablation. Here, the particle distribution ranges from 50 nm to 300 nm. The main gaseous product of ablation is HF from dehydrofluorination. A second important ablation process is the formation of gaseous carbenes generated during secondary reactions. Proposed ablation reactions due to laser-induced thermal dehydrofluorination occur in two stages. In the first stage, a double bond appears in PVDF due to direct loss of HF. Subsequent detachment of HF leads to the appearance of both triple bonds and cumulene bonds.

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

Compression behavior of lithium fluoride up to 80 GPa and 2300 K

Here, the high-temperature compression behavior of lithium fluoride (LiF) has been determined to ∼80 GPa and 2300 K by means of high-resolution synchrotron-based x-ray diffraction in a laser-heated diamond-anvil cell. The room-temperature Vinet equation of state (EOS) for LiF yields an isothermal room-temperature, ambient-pressure lattice parameter a 0 = 4.028 (±0.003) Å, volume V 0 = 65.35 (±0.03) Å 3 , bulk modulus K 0 = 67.57 (±0.34) GPa, and its pressure derivative K 0 ’ = 4.64 (±0.03). This expanded experimental dataset is in good agreement with the LiF thermal equation of state by Myint et al. (2019) up to ∼2300 K and 25 GPa. At higher pressures and temperatures our data shows reduced thermal expansion compared to the prediction and may be particularly important for experiments at more extreme conditions.

High-pressure behavior↗
DOE OSTI2021

CFD analysis of a solid pin-fueled small modular fluoride salt-cooled reactor

A computational fluid dynamics (CFD) study is performed for the pre-conceptual solid pin-fueled small modular fluoride salt-cooled reactor developed by the Oak Ridge National Laboratory (ORNL). The solid and fluid regions in a 1/12th section of a fuel assembly are modeled. The solid region includes fuel and non-fuel pins, with heat generation in the active region of the fuel pins. Two different power profiles, uniform and center-peaked, are considered. The FLiBe coolant flows from the bottom to the top of the core, parallel to the bank of fuel and non-fuel pins. The k-ω shear-stress transport (SST) model is chosen as the baseline turbulence model. The effects of grid refinement, inlet turbulence specification, and turbulence models on the temperature and pressure drop predictions are studied. Turbulence model sensitivity is investigated by comparing the results from the k-ω SST model with other two-equation models (k-ω baseline or BSL and k-ε realizable) as well as with anisotropic Reynolds stress transport models (linear pressure-strain and stress-BSL). Here the results show that the choice of turbulence model has a significant impact on the pin temperature and bundle pressure drop predictions. The results from the baseline turbulence model show good agreement between the fuel pin temperatures and bundle pressure drop values predicted using a subchannel model previously developed by the authors of the present study.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2022

A whole-core steady-state thermal-hydraulic model for annular fuel type fluoride-salt-cooled reactors

A whole-core, steady-state thermal-hydraulic model is developed for the fluoride-salt-cooled small modular advanced high-temperature reactor (SmAHTR) that employs an annular fuel configuration. This pre-conceptual reactor design by Oak Ridge National Laboratory (ORNL) has the annular fuel and moderator pins arranged in a hexagonal layout. The FLiBe coolant flows from the bottom to the top of the core, parallel to the hexagonal bundle. The fuel and moderator pins in the core are discretized into finite volumes and the 3-D heat conduction equation is solved to obtain the temperature profile. Inter-fuel assembly conduction is also addressed. For this fuel assembly configuration, the coolant flows through two distinct regions – the hexagonal pin bundle and the annulus between the fuel pin and the tie rod. The fluid flow through the hexagonal bundles is modeled using the subchannel approach, in which the coolant region is discretized into corner, edge and interior subchannels and the resulting conservation equations are systematically solved. The 1-D mass, momentum and energy equations are solved for the annulus channels between the fuel pin and the tie rod. Pertinent closure models from the literature are employed to close the system of equations. We also performed a preliminary code-to-code comparison between the present model and a CFD model.. The resulting thermal-hydraulic model can provide temperature, flow rate and pressure drop profiles for the different solid and fluid regions throughout the entire core. Whole-core thermal-hydraulic results for a representative power profile are presented and discussed.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2025

A hybrid surrogate modeling framework for the Digital Twin of a Fluoride-salt-cooled High-temperature Reactor (FHR)

While nuclear energy is a non-greenhouse-gas emitting energy source, expensive operational costs due to the high-level of safety requirements decreases their competitiveness in the sustainable energy market. Advanced reactor concepts paired with Digital Twins aim to increase the commercialization gains of nuclear energy by reducing operational costs, increasing reactor reliability and enhancing power generation. To support Digital Twin tasks such as real-time autonomous control, proactive maintenance monitoring or optimizing power demand operations, a fast and accurate virtual representation of the Nuclear Power Plant (NPP) is required. The computational cost of high-fidelity, physics-based models are unsuitable for real-time analysis or scalability. Here, in this work, a hybrid surrogate modeling framework is developed fora Fluoride-salt-cooled High-temperature Reactor (FHR) that leverages physics-inspired models for key reactor components and uses data-driven methods for rapid system state space prediction. The Xenon reactivity feedback model is integrated to inform the surrogate model about the reactor core and the homologous pump theory model is the basis for representing pump degradation. Using a detailed, two dimensional thermal hydraulics model to generate data on the FHR, we train a network of Vectorized Autoregressive Moving-Average with eXogenous input (VARMAX) models to predict the remaining state values. The result is a surrogate model that provides a detailed reactor state representation of 41 system states and a pump degradation analysis. The framework is applied to Load Follows profiles, yielding high accuracy and a speedup that is more than 4000x faster compared to the higher- fidelity thermal hydraulics model, enabling real-time operational intelligence and applications in long horizon predictions. While the surrogate model framework is demonstrated for the particular case of FHR, the hybrid physical/data-driven modeling approach including the network of surrogates and the underlying modularity has the potential to be applied to other physical asset systems.

Digital Twins↗
DOE OSTI2025

Crystallization Mechanisms of Poly(vinylidene Fluoride- co -chlorotrifluoroethylene): Nucleation Transitions, Growth Kinetics, and Microstructure Evolution

The crystallization kinetics of FK-800, a commercial semicrystalline copolymer of chlorotrifluoroethylene and vinylidene fluoride (poly(CTFE-co-VDF)), dictate its microstructure and functional performance. Crystallization occurs between the glass transition (T g ≈ 31 °C) and melting point (T m ≈ 110 °C), with grain boundaries playing a key role in applications such as memristors, where they regulate filament growth. This study integrates in situ atomic force microscopy (AFM), grazing-incidence wide-angle X-ray scattering (GIWAXS), and differential scanning calorimetry (DSC) to characterize nucleation, growth, and morphology across the full crystallization window. Hot-stage AFM reveals a transition from homogeneous to heterogeneous nucleation near 45 °C and a shift from reaction-limited to diffusion-limited growth above 60 °C. Kinetics are analyzed using Lauritzen–Hoffman, Turnbull–Fisher, and Avrami models to extract surface free energies and activation barriers. A multiscale modeling framework is developed in which nucleation densities and growth rates measured by AFM are used to reconstruct Avrami kinetics, which are then validated against coverage data, and extrapolated to predict bulk crystallization behavior observed by DSC. GIWAXS confirms a primarily flat-on chain orientation at all temperatures, linking orientation to domain morphology. This integrative approach quantitatively connects nanoscale crystallization dynamics with macroscopic phase evolution, establishing a quantitative framework for modeling crystallization across time, temperature, and length scales.

Crystallization↗
DOE OSTI2022

Room-Temperature Pseudo-Solid-State Iron Fluoride Conversion Battery with High Ionic Conductivity

Li-metal batteries (LMBs) employing conversion cathode materials (e.g., FeF 3 ) are a promising way to prepare inexpensive, environmentally friendly batteries with high energy density. Pseudo-solid-state ionogel separators harness the energy density and safety advantages of solid-state LMBs, while alleviating key drawbacks (e.g., poor ionic conductivity and high interfacial resistance). In this work, a pseudo-solid-state conversion battery (Li-FeF 3 ) is presented that achieves stable, high rate (1.0 mA cm –2 ) cycling at room temperature. The batteries described herein contain gel-infiltrated FeF 3 cathodes prepared by exchanging the ionic liquid in a polymer ionogel with a localized high-concentration electrolyte (LHCE). The LHCE gel merges the benefits of a flexible separator (e.g., adaptation to conversion-related volume changes) with the excellent chemical stability and high ionic conductivity (~2 mS cm –1 at 25 °C) of an LHCE. The latter property is in contrast to previous solid-state iron fluoride batteries, where poor ionic conductivities necessitated elevated temperatures to realize practical power levels. Importantly, the stable, room-temperature Li-FeF 3 cycling performance obtained with the LHCE gel at high current densities paves the way for exploring a range of architectures including flexible, three-dimensional, and custom shape batteries.

25 ENERGY STORAGE↗
DOE OSTI2023

Fluoride-Rich, Organic–Inorganic Gradient Interphase Enabled by Sacrificial Solvation Shells for Reversible Zinc Metal Batteries

Zinc metal batteries are strongly hindered by water corrosion, as solvated zinc ions would bring the active water molecules to the electrode/electrolyte interface constantly. Herein, we report a sacrificial solvation shell to repel active water molecules from the electrode/electrolyte interface and assist in forming a fluoride-rich, organic-inorganic gradient solid electrolyte interface (SEI) layer. Additionally, the simultaneous sacrificial process of methanol and Zn(CF 3 SO 3 ) 2 results in the gradient SEI layer with an organic-rich surface (CH 2 OC- and C 5 product) and an inorganic-rich (ZnF 2 ) bottom, which combines the merits of fast ion diffusion and high flexibility. As a result, the methanol additive enables corrosion-free zinc stripping/plating on copper foils for 300 cycles with an average coulombic efficiency of 99.5%, a record high cumulative plating capacity of 10 A h/cm 2 at 40 mA/cm 2 in Zn/Zn symmetrical batteries. More importantly, at an ultralow N/P ratio of 2, the practical VO 2 //20 mu m thick Zn plate full batteries with a high areal capacity of 4.7 mAh/cm 2 stably operate for over 250 cycles, establishing their promising application for grid-scale energy storage devices. Furthermore, directly utilizing the 20 μm thick Zn for the commercial-level areal capacity (4.7 mAh/cm 2 ) full zinc battery in our work would simplify the manufacturing process and boost the development of the commercial zinc battery for stationary storage.

25 ENERGY STORAGE↗
DOE OSTI2022

Hard-to-soft transition-enhanced piezoelectricity in poly(vinylidene fluoride) via relaxor-like secondary crystals activated by high-power ultrasonication

We report although high piezoelectric coefficients have recently been observed in poly(vinylidene fluoride-co-trifluoroethylene) [P(VDF-TrFE)] random copolymers, they have low Curie temperatures, which makes their piezoelectricity thermally unstable. It has been challenging to achieve high piezoelectric performance from the more thermally stable PVDF homopolymer. In this report, we describe how high-power ultrasonic processing was used to induce a hard-to-soft piezoelectric transition and improve the piezoelectric coefficient d 31 in neat PVDF. After high-power ultrasonication for 20 min, a uniaxially stretched and poled PVDF film exhibited a high d 31 of 50.2 ± 1.7 pm V -1 at room temperature. Upon heating to 65 °C, the d 31 increased to a maximum value of 76.2 ± 1.2 pm V -1 , and the high piezoelectric performance persisted up to 110 °C. The enhanced piezoelectricity was attributed to the relaxor-like secondary crystals in the oriented amorphous fraction, broken off from the primary crystals by ultrasonication, as suggested by differential scanning calorimetry and broadband dielectric spectroscopy studies.

relaxor-like secondary crystals↗
DOE OSTI2025

Morphological Characterization of Uranyl Fluoride Particles via Atomic Force Microscopy

Uranium hexafluoride (UF 6 ) undergoes a rapid hydrolysis reaction when exposed to atmospheric water. In addition to producing hazardous HF gas, the hydrolysis reaction produces uranyl fluoride (UO 2 F 2 ), a radioactive solid phase particulate material. Because of the technological utility of UF 6 in the nuclear fuel cycle, understanding the transport properties of UO 2 F 2 aerosol produced via UF 6 hydrolysis is important for accident scenarios. Moreover, the fundamental chemical and physical properties of the UF 6 hydrolysis reaction are not completely understood. Recently, several experiments on the aerosol phase properties of UO 2 F 2 produced in this way have shown that under most relevant conditions, the particle size distribution (PSD) of UO 2 F 2 can be extremely small, approximately 3 to 5 nm, which is well below the threshold that can be routinely observed via scanning electron microscopy (SEM). Although readily observable in the aerosol phase, observation of nanometer-sized particles in the condensed phase (i.e. deposited on surfaces) remains a challenge. Here, in this study, we have used atomic force microscopy (AFM) to study the PSD and morphological characteristics of UO 2 F 2 deposited at low and high concentrations under different humidity conditions, a primary variable in the hydrolysis reaction. Here, we find strong agreement between PSD measured in the aerosol phase via scanning mobility particle sizing and PSD measured via AFM, with particle sizes peaked below 4 nm for low-humidity conditions. At higher humidity, the distribution is centered around 5 to 10 nm but extends up to 20 nm. These results are in stark contrast to previous measurements using SEM that show PSD on the order of 300- to 1000-nm particle sizes; moreover, these are the first direct measurements of individual particles of UO 2 F 2 having been produced via UF 6 hydrolysis deposited on surfaces. These measurements, therefore, open a new avenue for collecting and detecting UO 2 F 2 in the condensed phase and further refine the PSD, which is critical for environmental transport determinations.

Uranium hexafluoride↗
DOE OSTI2024

Spatially Resolved Raman Spectroscopic Investigation of Uranyl Fluoride: A Case Study in the Importance of Instrument Optimization

Raman spectroscopy is an emerging technique for rapid and nondestructive analysis of nuclear materials for forensic and nonproliferation applications as it is a powerful tool for distinguishing multiple chemical forms of materials with similar stoichiometries. Recent developments in spectroscopic software have enabled rapid data collection with high-speed Raman spectroscopic mapping capabilities. However, some uranium-rich materials are susceptible to degradation in humid air and/or laser-induced phase transformations. To mitigate environmental or measurement-related sample degradation of potential samples of interest, we have taken a systematic approach to define optimized data collection parameters for high-throughput measurements of uranyl fluoride (UO 2 F 2 ), which is an important intermediate material in the nuclear fuel cycle. First, we systematically describe the influence of optical magnification (5× to 100×), laser power, and exposure time on obtained signal for identical particles of UO 2 F 2 and find that at low laser power and exposure times, comparable signal is obtained regardless of optical magnification. Second, we ensure sample integrity during data collection, and third, collect spectroscopic maps that employ optimized parameters to reduce the time required to obtain spatially resolved spectroscopic information. Reductions of 90% and 99% in measurement times are discussed as they relate to differences in resolving spectroscopic features of particles in identical mapping areas. Finally, during this work, we found that additional data processing options were needed and thus developed a customized Python script for importing, processing, analyzing, and visualizing Raman spectroscopic map data.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2022

Neutronics and thermal-hydraulics simulation of generic pebble-bed fluoride-salt-cooled high-temperature reactor (gFHR)

The fluoride-salt-cooled high-temperature reactor (FHR) is one type of the advanced reactors and has been attracting great interest from the research institutes and commercial companies in the recent years. However, currently the technology is relatively immature. To facilitate the design and safety analysis of FHRs, Kairos Power published the generic FHR (gFHR) benchmark. In this paper, a hybrid method combining the stochastic code and deterministic code is developed to simulate the gFHR benchmark. Serpent 2 is employed as a few-group cross section generator and the cross sections are applied to the finite difference neutron diffusion code AGREE. A good consistency with the gFHR benchmark is achieved. The agreement between the Serpent 2 results and the AGREE results shows that the hybrid method is applicable to FHRs. The thermal-hydraulics are coupled to neutronics for the steady-state calculations and good agreement between AGREE and SAM is achieved. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2023

Use of Nucleating Agent NA11 in the Preparation of Polyvinylidene Fluoride Dual-Layer Hollow Fiber Membranes

Polyvinylidene fluoride (PVDF) dual-layer hollow fiber membranes were simultaneously fabricated by thermally induced phase separation (TIPS) and non-solvent induced phase separation (NIPS) methods using a triple orifice spinneret (TOS) for water treatment application. The support layer was prepared from a TIPS dope solution, which was composed of PVDF, gamma-butyrolactone (GBL), and N-methyl-2-pyrrolidone (NMP). The coating layer was prepared from a NIPS dope solution, which was composed of PVDF, N,N-dimethylacetamide (DMAc), and polyvinylpyrrolidone (PVP). In order to improve the mechanical strength of the dual-layer hollow fiber, a nucleating agent, sodium 2,2'-methylene bis-(4,6-di-tert-butylphenyl) phosphate (NA11), was added to the TIPS dope solution. The performance of the membrane was evaluated by surface and cross-sectional morphology, water flux, mechanical strength, and thermal property. Our results demonstrate that NA11 improved the mechanical strength of the PVDF dual-layer hollow fiber membranes by up to 42%. In addition, the thickness of the coating layer affected the porosity of the membrane and mechanical performance to have high durability in enduring harsh processing conditions.

36 MATERIALS SCIENCE↗
NASA NTRS1962

LUBRICATING PROPERTIES OF CERAMIC-BONDED CALCIUM FLUORIDE COATINGS ON NICKEL-BASE ALLOYS FROM 75 DEG TO 1900 DEG F

The endurance life and the friction coefficient of ceramic-bonded calcium fluoride (CaF2) coatings on nickel-base alloys were determined at temperatures from 75° to 1900° F. The specimen configuration consisted of a hemispherical rider (3/16-in. rad.) sliding against the flat surface of a rotating disk. Increasing the ambient temperature (up to 1500° F) or the sliding velocity generally reduced the friction coefficient and improved coating life. Base-metal selection was critical above 1500° F. For instance, cast Inconel sliding against coated Inconel X was lubricated effectively to 1500° F, but at 1600° F severe blistering of the coatings occurred. However, good lubrication and adherence were obtained for René 41 sliding against coated René 41 at temperatures up to 1900° F; no blisters developed, coating wear life was fairly good, and the rider wear rate was significantly lower than for the unlubricated metals . Friction coefficients were 0.12 at 1500° F, 0.15 at 1700° F, and 0.17 at 1800° and 1900° F. Because of its ready availability, Inconel X appears to be the preferred substrate alloy for applications in which the temperature does not exceed 1500° F. René 41 would have to be used in applications involving higher temperatures. Improved coating life was derived by either preoxidizing the substrate metals prior to the coating application or by applying a very thin (<0.0002 in.) burnished and sintered overlay to the surface of the coating. Preoxidation did not affect the friction coefficient. The overlay generally resulted i n a higher friction coefficient than that obtained without the overlay. The combination of both modifications resulted in longer coating life and in friction coefficients intermediate between those obtained with either modification alone.

Nickel alloy↗