Ionic conductivity of calcium and strontium fluorides
Ionic conductivity of single crystals of calcium and strontium fluorides
IONIC CONDUCTION↗
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High Conductivity and Electron-Transfer Validation in an n-Type Fluoride-Anion-Doped Polymer for Thermoelectrics in Air
Air-stable and soluble tetrabutylammonium fluoride (TBAF) is demonstrated as an efficient n-type dopant for the conjugated polymer ClBDPPV. Electron transfer from F - anions to the π-electron-deficient ClBDPPV through anion–π electronic interactions is strongly corroborated by the combined results of electron spin resonance, UV–vis–NIR, and ultraviolet photoelectron spectroscopy. Doping of ClBDPPV with 25 mol% TBAF boosts electrical conductivity to up to 0.62 S cm -1 , among the highest conductivities that have been reported for solution-processed n-type conjugated polymers, with a thermoelectric power factor of 0.63 µW m -1 K -2 in air. Importantly, the Seebeck coefficient agrees with recently published correlations to conductivity. Moreover, the F - -doped ClBDPPV shows significant air stability, maintaining the conductivity of over 0.1 S cm -1 in a thick film after exposure to air for one week, to the best of our knowledge the first report of an air-stable solution-processable n-doped conductive polymer with this level of conductivity. The result shows that using solution-processable small-anion salts such as TBAF as an n-dopant of organic conjugated polymers possessing lower LUMO (lowest unoccupied molecular orbital), less than -4.2 eV) can open new opportunities toward high-performance air-stable solution-processable n-type thermoelectric (TE) conjugated polymers.
36 MATERIALS SCIENCE↗
Fluoride-Catalyzed Siloxane Exchange as a Robust Dynamic Chemistry for High-Performance Vitrimers
Sustainable development of new technologies requires materials having advanced physical and chemical properties while maintaining reprocessability and recyclability. Vitrimers are designed for this purpose; however, their dynamic covalent chemistries often have drawbacks or are limited to specialized polymers. Here, fluoride-catalyzed siloxane exchange is reported as an exceptionally robust chemistry for scalable production of high-performance vitrimers through industrial processing of commodity polymers such as poly(methyl methacrylate), polyethylene, and polypropylene. The vitrimers show improved resistance to creep, heat, oxidation, and hydrolysis, while maintaining excellent melt flow for processing and recycling. Furthermore, the siloxane exchange between different vitrimers during mechanical blending results in self-compatibilized blends without any compatibilizers. In conclusion, this offers a general, scalable method for producing sustainable high-performance vitrimers and a new strategy for recycling mixed plastic wastes.
36 MATERIALS SCIENCE↗
Measurement of the Kinematic Viscosity of Melted Mixtures of Sodium, Lithium, and Beryllium Fluorides and the Effect of the Eutectic Additive Cerium Trifluoride on the Viscosity
Experimental data on the kinematic viscosity and liquidus temperature of certain fused mixtures of sodium, lithium, and beryllium fluorides were obtained, by the method of damping of torsional oscillations of a cylinder with the experimental melt, in validation of the concept of molten-salt incinerator reactors for incinerating transuranium elements from spent nuclear fuel from light-water reactors. The measurements were conducted from the liquidus temperature to 800°C. The effect of the addition of cerium trifluoride on the viscosity of the eutectic melt 58NaF–15LiF–27BeF{sub 2} was studied. It was shown that the additive appreciably reduces the viscosity at low temperature and also lowers the liquidus temperature. The parameters characterizing the temperature dependence of viscosity were determined for the experimental melts.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
New Colorimetric and Fluorometric Fluoride Ion Probe Based on Anthra[1,9-cd]pyrazol-6(2H)-one
New colorimetric and fluorometric fluoride ion probe, anthra[1,9-cd]pyrazol- 6(2H)-one (1), was synthesized by one-step condensation. The probe 1 shows F{sup −}-selective color change from colorless to pink and appearance of red fluorescence. The fluorescence quantum yield of free probe 1 in DMSO was calculated to be 0.03. After addition of 15 equiv. of F{sup −}, its fluorescence quantum yield can be increased to 0.37. The analytical detection limit for F{sup −} was 2.8 × 10{sup − 7} M. {sup 1}H NMR analysis and DFT calculation show that the F{sup −}-induced colorimetric and fluorometric responses of 1 are driven by deprotonation process. .
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Evanescent absorption based fluoride fiber sensing enhancement led by doped graphene’s thermo-optic dispersion in NIR
Evanescent wave absorption based fiber optic sensor with fluoride core, doped silica clad, amorphous silicon layer, and graphene monolayer is studied in near infrared for highly sensitive and precise recognition of melanoma in liver tissues. The findings reveal that by carefully tuning the graphene’s dispersive behavior through doping and operating at slightly increased temperature (above room temperature) can lead to significantly high sensitivity and fine resolution. An optimum combination ‘1550 nm wavelength, 0.6 eV chemical potential (of graphene), and 311.1 K temperature’ leads to 112.211 mW/RIU sensitivity and 8.91 × 10{sup −10} RIU resolution. An ultrathin silicon layer leads to better performance along with improved stability against possible oxidation and thermal issues. A detailed survey finds that the above performance (resolution, in particular) is largely superior than the fiber sensors based on different techniques. The proposed sensor can be amended accordingly for biomedical applications needing high precision of tissue/process monitoring.
77 NANOSCIENCE AND NANOTECHNOLOGY↗
Flotation of Metallurgical Grade Silicon and Silicon Metal from Slag by Selective Hydrogen Fluoride-Assisted Flotation
Flotation experiments performed on metallurgical grade silicon have demonstrated that silicon (Si) can be floated in diluted solutions of hydrogen fluoride (HF) and a frother. The recovery was found to depend on HF conditioning time, frother type, and the concentration of both HF and frother. Although Brij 58 produced the highest recoveries of the frothers that was tested, good recoveries were also obtained for Flotanol C07. Chemical analyses showed that the flotation products were purer than the corresponding feed materials, and that most impurity elements were concentrated in the tailings. A case study on cleaning of slag containing 36 pct metallurgical silicon showed promising results concerning the recovery of silicon by flotation.
36 MATERIALS SCIENCE↗
Effect of MgO on Crystallization and Heat Transfer of Fluoride-Free Mold Fluxes
The effect of MgO on crystallization and heat transfer of fluoride-free mold fluxes was studied using single/double-hot thermocouple technique (SHTT/DHTT) and infrared emitter technique (IET), respectively. SHTT experiments demonstrated that the increase of MgO concentration promoted the crystallization tendency of mold fluxes. XRD analysis showed that the dominant phases changed from CaSiO{sub 3} to CaSiO{sub 3}/Ca{sub 2}MgSi{sub 2}O{sub 7}/Ca{sub 11}Si{sub 4}B{sub 2}O{sub 22}, and to Ca{sub 2}MgSi{sub 2}O{sub 7} as the MgO content was increased. The heat flux across mold flux disks was reduced from 671 to 615 kW/m{sup 2} in IET experiments when MgO concentration was increased from 0.9 to 4.9 mass pct.
36 MATERIALS SCIENCE↗
Corrosion and Mechanical Degradation of Ni-Ti Superelastic Alloy in Neutral Fluoride Solution
The corrosion behavior and mechanical degradation of Ni-Ti superelastic alloy in neutral fluoride solution were investigated with a focus on the effect of temperature during immersion. Corrosion was accelerated by increasing the temperature, and mass loss increased with immersion time. Furthermore, Ti ions (Ni ions) preferentially dissolved in the early (later) stage of immersion. The tensile strength of the immersed specimen decreased when the mass loss was approximately 0.040-0.050 mg/mm{sup 3}. The fracture mechanisms of specimens immersed in 2.0% NaF solution were active path corrosion at room temperature and presumably hydrogen embrittlement at 80 °C. For long-term (e.g., 180 days) immersions at 80 °C, hydrogen embrittlement did not occur, because the absorbed hydrogen diffused to the center of the immersed specimens, rendering the hydrogen distribution comparatively uniform. These findings suggest that the fracture mechanism of immersed specimens can change as a result of the temperature during immersion.
36 MATERIALS SCIENCE↗
Evaluation of mitigation strategies for radioactive fission gases in fluoride-salt-cooled high-temperature reactors
Here, the Fluoride-salt-cooled High-temperature Reactor (FHR) is a promising Generation IV nuclear reactor due to its improved safety design, near atmospheric working pressure, and high electric power conversion efficiency. However, control of radioactive fission gases, such as tritium, is a critical issue in FHRs due to the significantly larger production rate and potentially larger leakage rate of tritium compared to those in Light Water Reactors (LWRs). Therefore, this study proposes two mitigation strategies for tritium in FHRs: Double-Wall Heat eXchanger with a Tritium Carrier (DWHX-TC) option and Single-Wall Heat eXchanger with a Tritium Barrier (SWHX-TB) option. For the DWHX-TC option, two tube surface configurations, i.e., plain and fluted tubes, and four tritium carriers, i.e., helium, FLiBe, FLiNaK, and KF-ZrF 4 , are initially considered, among which the best tube configuration and promising tritium carrier are then selected and used for design optimization of the DWHX. For the SWHX-TB option, two cases, tritium barriers with and without cracks, are investigated in this study. In addition, the two mitigation strategies are evaluated by an in-house, one-dimensional, coupled HEat and MAss Transfer (HEMAT) code developed to predict the leakage rate of tritium in nuclear systems. Our analysis shows that (1) a double-wall configuration using fluted tubes as both the inner and outer tubes is better than other double-wall configurations investigated; (2) helium, as a tritium carrier, is superior to other candidates, including FLiBe, FLiNaK, and KF-ZrF 4 ; (3) the leakage rate of tritium (into the atmosphere) is reduced from 3400 Ci/day, taking the Advanced High-Temperature Reactor (AHTR) as a reference, to 4.0 Ci/day for an optimum design of the DWHX-TC option using helium as the tritium carrier and 1.7 Ci/day for an optimum design of the SWHX-TB option using 30-µm thick silicon carbide (SiC) as the tritium barrier (no cracks); and (4) potential cracks in tritium barriers may significantly deteriorate mass transfer performance of the SWHX-TB option. For example, a cracking rate of 0.1% leads to an increase of 694.1% in the leakage rate under the conditions investigated.
22 GENERAL STUDIES OF NUCLEAR REACTORS↗
The molten salt tritium transport experiment: A pumped fluoride salt loop for hydrogen isotope experimentation
Molten salt reactors (MSRs) and fusion reactors propose to use molten salts as coolants and breeder blanket materials, respectively. Tritium, however, poses safety concerns in both reactor types due to its ability to permeate through reactor materials and potential for environmental release. This manuscript addresses the tritium transport phenomena in molten salts and presents the design and analysis of the Molten Salt Tritium Transport Experiment (MSTTE). MSTTE is a forced-convection fluoride salt loop intended to measure hydrogen isotope permeation through structural materials in a flowing salt system. In the first phase, MSTTE will use FLiNaK salt and deuterium as surrogates for FLiBe and tritium, with future plans to utilize tritium and FLiBe. MSTTE couples a Copenhagen Atomics pumped salt loop with an external test section that introduces hydrogen isotopes into the loop and measures transport phenomena. The Hydrogen Injection System (HIS) controls hydrogen isotope introduction into the molten salt loop. Here, the permeation test section measures the permeation rate through stainless steel tubing in contact with flowing salt. Computational fluid dynamics (CFD) analysis ensures fully developed salt flow in the permeation test section. MSTTE is modeled with MELCOR-TMAP to predict the permeation rate as a function of experimental variables such as source term, salt flow rate, and salt temperature. Results indicate that the source term is the only parameter with a significant effect on the permeation rate. Pressure drop analysis suggests that the loop should operate below 200 LPM to maintain a pressure drop below 200 kPa. Additionally, finite-element analysis assesses thermal stress during loop operation to ensure the experiment's safe design. MSTTE will provide semi-integral data on tritium transport phenomena in molten salts and serve as a testbed for advancing molten salt technology.
11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
Electrochemical study of the dissolution of oxide films grown on type 316L stainless steel in molten fluoride salt
The corrosion behavior of oxide films grown on Type 316L stainless steel (SS) in molten FLiNaK (LiF-NaF-KF: 46.5−11.5−42 mol.%) salt was investigated. The results show that the oxide film formed on Type 316L SS is unstable and can only temporarily protect materials from corrosion in molten FLiNaK salt. Based on the electrochemical impedance spectroscopy, the oxide dissolution rate is calculated to be 0.85 nm/h at 700 °C in molten FLiNaK salt. Finally, after the oxide film dissolved, Cr and Fe are selective dealloyed from the steel, leading to intergranular corrosion of Type 316L SS in molten fluoride salt.
EIS↗
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↗
Effect of X-ray beam on the molecular–topological structure of the surface of kynar® polyvinylidene fluoride resin
Thermomechanical analysis of poly(vinylidene fluoride) (PVDF) film shows that, unlike the completely amorphous structure of the native polymer, after irradiation with X-rays, the weight fraction of the crystalline modification in the polymer is 0.5. The initial PVDF film had a linear thermal expansion coefficient of α 1 = 11.33х10 5 K -1 and a glass transition temperature of T g =256 K. An efficient conversion of the amorphous structures of the polymer pseudo-network into crystalline networks occurs under X-ray irradiation. The irradiated polymer exhibits amorphous ( T g =239 K) and crystalline topological blocks ( T m =385 K). The presence of polyenyl and alkyl radicals is found in the electron paramagnetic resonance (EPR) spectra of the irradiated polymer. Lines with a splitting of 3.3 m T can be observed at the edges of the EPR spectra, consistent with radical centers like -CF 2 -C • H-CF 2 - . At high doses of radiolysis, polyenyl radicals are the main observed radicals. The macromolecular chains contain all three (α, β, γ) morphologies of the polymer. The Raman spectra show that X-ray irradiation can lead to carbonization and the formation of unsaturated bonds. Electronic structure calculations were used to aid in the analysis of the observed spectra.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
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↗
Recent trends in binary and ternary rare-earth fluoride nanophosphors: How structural and physical properties influence optical behaviour
Rare-earth (RE) doped binary and ternary fluoride nanomaterials are currently receiving the highest attention as phosphor materials due to their potential for a wide range of photonic and biophotonic applications. This review article aims providing and introduction to the field and giving a critical overview about the latest developments in this fast evolving field. First, the underlying photoluminescence mechanisms like up- and downconversion (UC and DC), charge transfer (CT) and energy transfer (ET) between optically active trivalent RE ions are explained. Then, the influence of particle size and surface, shape and lattice strain, as well as the crystal phase of the host materials on the optical properties of rare earth based nanomaterias are illustrated. In addition, the effect of surface plasmon resonance (SPR) on the rare earth luminescence is discussed. In the following, different synthesis strategies which have been developed for tuning the crystal phase, shape, size, and morphology of the host nanomaterial are presented. The role of surface modification and functionalization for improving the luminescence intensity, stability, aqueous dispersity/dispersibility and biocompatibility of the materials is discussed. Lastly, photonic applications of RE-doped nanofluorides for energy efficient lighting, improved solar cells and biophotonic applications like photodynamic therapy, and biological detection techniques including in vivo and in vitro bioimaging are presented.
36 MATERIALS SCIENCE↗
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↗
Structural, electronic and optical properties of novel carbonate fluorides ABCO{sub 3}F (A=K, Rb, Cs; B=Ca, Sr)
In the present study, we performed first principles calculations on the electronic and optical properties of layered alkali–alkaline earth carbonate fluorides which attract attention in the domain of nonlinear optics. The calculated lattice parameters and volumes with and without inclusion of van der Waals (vdW) correction methods to standard density functional methods were compared with experiments. We observed that vdW interactions are predominant in RbCaCO{sub 3}F and CsCaCO{sub 3}F as compared with other computed compounds. The calculated bulk modulus from single crystal elastic constants reveals that these materials are all relatively harder than the KH{sub 2}PO{sub 4} (KDP) crystal. We also found that these materials are wide band gap insulators as obtained from Tran–Blaha modified Becke–Johnson potential. The linear optical properties such as dielectric function, refractive indices, birefringence and absorption spectra are presented. Finally, the calculated birefringence values indicate that these crystals could be promising for producing phase matching in the deep ultra-violet region. - Graphical abstract: The co- and anti-parallel alignment of CO{sub 3} groups leads to larger and smaller SHG coefficients in (a) KCaCO{sub 3}F, (b) KSrCO{sub 3}F, (c) RbSrCO{sub 3}F, (d) RbCaCO{sub 3}F, and (e) CsCaCO{sub 3}F. - Highlights: • Effect of van der Waals interactions on structural properties. • Single-crystalline elastic constants and mechanical stability. • Electronic properties. • Linear optical properties. • Comparison of present computed compounds with other well known materials in non-linear optical materials.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗