Miracle-dz/UniFAR-FTUs huggingface dataset:
The role of noncollinear magnetic order and magnetic anisotropy for the transport properties through nanowires

The magnetic structure and the electronic transport properties of domain walls (DWs) in magnetic transition metal nanocontacts Ni, Co, and Fe are investigated from first principles. In particular, the shape of the DW pinned in a monatomic nanowire, which is suspended between two semi‐infinite leads, and the effect on the magnetotransport are discussed in detail. For the calculation, a modification of the Korringa–Kohn–Rostoker (KKR) method is used to treat noncollinear magnetic systems fully self‐consistently. It is shown that the DW profile differs from the known Bloch and Néel walls.
Determination of the different components of cadmium short‐term uptake by roots

As the various components of the cadmium (Cd) root sink have not been clearly described, there is a need to precisely measure the respective contributions of apoplast and symplast to short-term root Cd uptake and to explain the linear component of the absorption isotherms. A new method of fractionating Cd in roots was applied to two plant species with contrasting abilities to accumulate Cd: maize (Zea mays) and a Cd-hyperaccumulating ecotype of alpine pennycress (Noccaea caerulescens). Their roots were exposed for 1 h to increasing concentrations of labeled Cd. Series of desorption baths were used to obtain the root apoplastic Cd in combination with a brief freezing step in liquid nitrogen to separate the intracellular metal from the apoplastic one. The apoplastic uptake accounted for 15% to 82% and for 48% to 96% of the total Cd uptake of maize and of alpine pennycress roots, respectively. In the case of maize, the concentration-dependent symplastic net flux fitted a biphasic Michaelis-Menten function, while in the case of alpine pennycress, a Michaelis-Menten-plus-linear function proved a better fit. The second component of the symplastic net flux may reflect absorption through a low-affinity transport system. Short-term Cd uptake by roots is dominated by the high-affinity transport system for exposure concentrations below 1 μM for maize and 0.2 μM for alpine pennycress, while cell-wall binding prevailed for higher exposure concentrations.
Efficiency of ozone production by pulsed positive corona discharge in synthetic air

We have studied the efficiency of ozone production by pulsed positive corona discharge in coaxial wire-cylinder geometry at atmospheric pressure. A corona discharge was generated by short (~150 ns) high voltage pulses applied between a silver coated copper wire anode and stainless steel cylinder cathode in synthetic air. A pyrex probe and Teflon tube was used for collecting discharge products and an ozone concentration was monitored outside of the discharge chamber by a non-dispersive UV absorbtion technique. The production of ozone was investigated as a function of energy density (10-4-3×10-1 Wh l-1) delivered to the discharge volume by combining the discharge frequency (0.1-10 Hz) and airflow rate (1-32 l min-1). From ozone concentration measurements we have evaluated the ozone production, yield and production energy cost. The ozone production yield and cost vary in the range of 15-55 g kWh-1 and 35-110 eV/molecule.
Effect of phosphate fertilisers on the elemental composition of seed of wheat, lupin, and triticale

Abstract The effect of phosphorus (P) fertiliser applications applied to the soil on the composition of up to 15 elements (N, P, K, Ca, Mg, S, Cu, Zn, Mo, Mn, Ni, Co, Cd, Fe, and Se) in the seed of wheat (Triticum aestivum), lupin (Lupinus angustifolius), and triticale (x Triticosecale) was measured. The seed was grown in six field experiments in south‐western Australia, where P fertiliser was applied as single superphosphate, triple superphosphate or rock phosphate. Two of the experiments compared wheat and lupin, two were only wheat, one was lupin, and one was sown to triticale. The P fertiliser levels were applied either one to three years previously or while sowing the crops that produced the seed. Basal fertilisers (some or all of the following depending on the site: N, K, S, Ca, Mg, Cu, Zn, Mo, Mn, and Co) were applied before sowing the crops to ensure that P was the only element limiting yield. Increasing the levels of P fertilisers applied to all species increased the concentration of P and K in t.
Some New Observations on Methanol Oxidation Chemistry

Abstract New experiments conducted in a turbulent flow reactor show kinetic characteristics of methanol oxidation that have not been observed previously. Data are presented for methanol oxidation at equivalence ratios in the range of 0.6−1.6 and initial temperatures or 1025-1090 K at atmospheric pressure. At intermediate extents of reaction, a marked deceleration in chemical reaction rate is observed to cause a “plateau” in the energy release and species concentration profiles. This effect becomes considerably more pronounced with increasing equivalence ratio and is not predicted by the earlier comprehensive kinetic mechanism of Westbrook and Dryer. A revised mechanism incorporating numerous recent reaction rate and thermochemical data provides both a significant improvement in agreement with flow reactor data and an improved understanding of the important reactions involved in methanol oxidation. Reaction path flux analyses reveal the importance of HO2 chemistry, the decreasing role of chain-branching re.
Non-equilibrium intergranular segregation in ultra low carbon steel

Abstract Impurity segregation to grain boundaries in ultra low carbon steel was investigated by Auger electron spectroscopy and SEM during isothermal annealing at 900°C and continuous cooling. The results of isothermal annealing at 900°C show that a concentration peak appears at different times for phosphorus, sulphur, and boron, which is contrary to the equilibrium segregation theory of McLean. The phenomena could be satisfactorily explained by the non-equilibrium segregation theory based on the impurity–vacancy complex mechanism. Under continuous cooling, the segregation concentration at the grain boundary largely depends on the cooling rate. At a low cooling rate the concentration of phosphorus and boron at the grain boundary is higher than that of sulphur, while at the higher cooling rate the concentration of sulphur is higher.
Novel Proton-Conducting Polyelectrolyte Composed of an Aromatic Polyether Containing Main-Chain Pyridine Units for Fuel Cell Applications

A new high-molecular-weight, soluble, wholly aromatic polyether bearing polar pyridine and phosphinoxide groups along the main chain is presented. This easily processable polyether presents excellent film-forming properties, high glass-transition temperature (up to 260 °C), and thermal stability up to 500 °C, all together combined with an ability to form ionically conductive materials after doping with phosphoric acid. The polar groups throughout the polymeric chains enable high acid uptake and subsequent high ionic conductivity for the doped membranes in the range of 10-2 S/cm. Characterization of all polymeric materials prepared was performed using NMR, size exclusion chromatography, thermal and mechanical analysis, and conductivity measurements. The oxidative stability of the materials was studied using hydrogen peroxide, and the treated membranes were further characterized using dynamic mechanical analysis and FT−Raman spectroscopy. The conductivity of the doped membranes was determined as a function .
Constituents of the Leaf Oil of Cinnamomum pubescens Kochummen

Abstract The chemical composition of the leaf oil of Cinnamomum pubescens Kochummen was examined by GC with authentic samples on two columns of different polarity, GC/MS and retention indices. Oils hydrodistilled from samples collected from two different sites at different periods were found to possess minor compositional differences but considerable variation in the levels of some components. The oils were rich in benzyl benzoate (46.1–47.1%) and β-phellandrene (14.9–16.4%). The samples could be differentiated from each other in which one sample contained a signifcantly higher concentration of benzyl salicylate and relatively lower concentrations of pinenes and (E)-methyl cinnamate.
Degradation of PLA, PLGA homo‐ and copolymers in the presence of serum albumin: a spectroscopic investigation

Poly(D,L-lactide-co-glycolide) samples with different glycolide contents, ie 85:15, 75:25 and 50:50 mole ratios of lactide to glycolide, and poly(L-lactide) were obtained from a commercial source. Polymer films of 15 µm thickness were prepared by a solvent-casting method. Degradation studies were conducted at 37 °C in pH 7.4 phosphate buffered saline and in bovine serum albumin solution. The degradation behaviour of the films was followed by UV and FTIR spectrophotometry and viscometric and gravimetric measurements. Spectroscopic investigations showed that during the first month of degradation, both the chain length and the chain chemical structure changed, especially in the presence of bovine serum albumin. The short chains are attributed to the formation of new ester groups; however, the end-groups may be aldehyde- or ketone-like structures. While the intrinsic viscosities of all polymers decreased continuously after being exposed to the degradation media, insignificant mass loss occurred during the experimental investigation. © 2000 Society of Chemical Industry
Radiolytic Stability of N,N,N′,N′-Tetraoctyl Diglycolamide (TODGA) in the Presence of Phase Modifiers Dissolved in n-Dodecane

The radiolytic stability of a promising extractant for actinide partitioning from high-level radioactive liquid waste, namely N,N,N',N'-tetraoctyl diglycolamide (TODGA) was investigated in the presence of several phase modifiers, viz. N,N-dihexyloctanamide (DHOA), tri-n-butyl phosphate (TBP), 1-decanol, and iso-decanol dissolved in n-dodecane. The distribution ratio of Am(III) decreased with increased radiation dose studied up to 1000 kGy. Nevertheless, all the compositions of extractants showed fairly high extraction of Am(III) up to 500 kGy (DAm: ≥ 50), beyond which significant decrease was observed. However, the DAm values were sufficiently high for process applications for the chosen compositions even at an absorbed dose of 1000 kGy. The stripping behavior of Am(III) with 0.2 M HNO3 was found to be favorable with increased absorbed dose by the solvent up to 1000 kGy. With an increased absorbed dose, the loading of Nd(III) in the organic phase decreased due to depletion of ligand/extractant concentration (TODGA) in the organic phase. There was marginal variation in the hydrodynamic parameters such as density, viscosity, and interfacial tension (IFT) of the irradiated solvents vis-a-vis fresh/unirradiated solvent.
Tuning the mesogenic properties of 5-alkoxy-2-(4-alkoxyphenyl)pyrimidine liquid crystals: the effect of a phenoxy end-group in two sterically equivalent series

Two sterically equivalent series of phenoxy-terminated 5-alkoxy-2-(4-alkoxyphenyl)pyrimidine liquid crystals were synthesised, and their mesogenic properties were characterised by polarised optical microscopy and differential scanning calorimetry (DSC). The phenoxy end-group causes a significant increase in melting point and inhibits – at least partially – the mesomorphism of these materials relative to the parent isomers; in most cases, the broad enantiotropic SmC phase formed by the parent isomers is suppressed by the addition of the phenoxy end-group. However, detailed analyses by small-angle X-ray scattering and monodomain 2D X-ray scattering suggest that these compounds form a SmA phase with a partially intercalated bilayer structure in which the phenoxy end-groups are nanosegregated. Such an intercalated bilayer structure might enable the tuning of smectogenic properties by appropriate substitution of the phenoxy end-groups.
Effect of nitrogen impurities on the Raman line width in diamonds

The dependence of the Raman line width in diamonds on the nitrogen impurity is experimentally studied. A linear relation between the nitrogen content and the width is found. It is demonstrated that the slope of the linear fit depends on the type of nitrogen defect. A relation between the Raman experiment and results from lattice parameter experiments is found and discussed.
Production of Alkaline Enzymes by Alkalophilic Microorganisms:Part II. Alkaline Amylase Produced by Bacillus No. A-40-2

Bacillus No. A–40–2 isolated from soil produced an alkaline amylase in alkaline media. The characteristic point of this microorganism was especially good growth in alkaline media, and no growth was detected in neutral media such as nutrient broth. The alkaline amylase of Bacillus No. A–40–2 was purified by DEAE-cellulose and hydroxyl apatite columns. The amylase was most active at pH 10.5 and stable pH was about 8.5. Calcium ion was effective to stabilize the enzyme especially at high temperatures. The sedimentation constant was about 3.8 S and molecular weight estimated by the Sephadex gel-filtration method was about 70,000. The enzyme was inactivated by urea, sodium laurylsulfate and sodium dodecylbenzene sulfonate. EDTA, PCMB and DFP did not show inhibitory effect. The enzyme hydrolyzed about 70% of starch and yielded glucose, maltose and maltotriose. If the enzyme is a single entity, this alkaline amylase is a type of saccharifying α-amylase.
Preparation and Ferroelectric Properties of K0.5Na0.5NbO3 Thin Films Derived from Non-alcohol Niobium Salt Sol-gel Process

Lead-free K0.5Na0. 5NbO3 (KNN) thin films were prepared on Pt (111) /Ti/SiO2/Si (100) substrates by a polyvinylpyrrolidone (PVP)-modified sol-gel method without any metal alkoxides. The effects of PVP on the crystallization, surface morphology and electrical properties were investigated. It was found that the introduction of PVP into the sol could reduce the annealing temperature, enhance the surface quality and improve the KNN film of (100) oriented growth. Compared with the pure non-PVP-modified KNN thin films, the dielectric and ferroelectric properties of the KNN films were significantly enhanced by adding PVP into the sol. In particular, the PVP-modified KNN films which were annealed at 550°C exhibited relatively saturated polarization-electric field (P-E) hysteresis loops with high remnant polarization Pr of 22 μC/cm2, dielectric constant of 280 and dielectric loss of 0.09, respectively, indicating promising lead-free piezoelectric film candidate for future applications.
Complex impedance, responsivity and noise of transition-edge sensors: Analytical solutions for two- and three-block thermal models

The responsivity and noise of a voltage-biased superconducting transition-edge sensor depends strongly on the details of its thermal model, and the simplest theory for TES response assumes a single heat capacity connected to the heat bath. Here, analytical results are derived and discussed for the complex impedance, the responsivity and the noise of a transition-edge sensor, when the thermal model is not simple but consists of either two or three connected heat capacities. The implications of the differences of the models are discussed, as well.
Chemisorption of fluorine, chlorine, HF, and HCl on the diamond (100)2x1 surface. An ab initio study

This work addresses mechanistic issues in halogen assisted diamond growth via ab initio molecular orbital calculations on halogenated and hydrohalogenated carbon clusters as models of dimer-reconstructed diamond (100)2x1 surfaces. The bond lengths and the C-X and XCC-H bond energies have been found along with the effects of lattice constraints. The present results indicate that adsorbed F and Cl should be rather strongly bound to diamond surfaces, at least in the low coverage limit. A comparison of the C-X bond energies with experimental measurements of the stability of adsorbed F and Cl leads to the conclusion that the surface C-X bond strength is greatly reduced at monolayer coverage, due to steric and/or electronic repulsion effects that cannot be adequately included in small cluster models. 60 refs., 3 figs., 8 tabs.
The effect of excess atomic volume on He bubble formation at fcc–bcc interfaces

Atomistic modeling shows that Cu–Nb and Cu–V interfaces contain high excess atomic volume due to constitutional vacancy concentrations of ∼5 at. % and ∼0.8 at. %. , respectively. This finding is supported by experiments demonstrating that an approximately fivefold higher He concentration is required to observe He bubbles via through-focus transmission electron microscopy at Cu–Nb interfaces than in Cu–V interfaces. Interfaces with structures tailored to minimize precipitation and growth of He bubbles may be used to design damage-resistant composites for fusion reactors.
Structure, properties and application to water-soluble coatings of complex antimicrobial agent Ag-carboxymethyl chitosan-thiabendazole

The structure, properties and application to water-soluble coatings of a new complex antimicrobial agent Ag-carboxylmethyl citosan-thiabendazole (Ag-CMCTS-TBZ) prepared from different materiel ratios were reported. The silver ions were preferably coordinated with the free -NH2 groups and the -OH groups of secondary alcohol and carboxyl in CMCTS. TBZ preferably bonded to carboxyl group in CMCTS by electrostatic force and hydrogen bonding. Increase in silver ions content in the complex agent improved to some limited extent the antibacterial activity, but enhanced coloring and cost of the complex agent. Increase in TBZ content resulted in increase of antifungal activity, but decrease of water solubility of the complex agent. The antimicrobial MICs of the complex agent to Esherichia coli, Staphylococcus aureus, Candida albicans, Aspergillus niger, Mucor sp. were 20-80, 15-60, 20-55, 40-250, and 400-1 700 mg/kg, respectively. Addition of 0.1% of this complex agent to acrylic emulsion paint made the paint without substantial change in color, luster, viscosity, odor or pH value, but with an excellent and chronically persisting broad-spectra antimicrobial activity.
Effect of Heated Solutions on Decay Control and Residues of Imazalil in Lemons

Freshly harvested lemons [(Citrus limon (L.) Burm)] were dipped 3 min in water with and without imazalil (IMZ) at 50, 100, and 200 ppm at 50 °C and at 1000 ppm IMZ at 20 °C. Following treatments fr.
Diabetic macrophage small extracellular vesicles-associated miR-503/IGF1R axis regulates endothelial cell function and affects wound healing

Diabetic foot ulcer (DFU) is a break in the skin of the foot caused by diabetes. It is one of the most serious and debilitating complications of diabetes. The previous study suggested that dominant M1 polarization during DFU could be the leading reason behind impaired wound healing. This study concluded that macrophage M1 polarization predominates in DFU skin tissue. iNOS was increased in HG-induced M1-polarized macrophages; conversely, Arg-1 was decreased. Macrophage pellets after HG stimulation can impair endothelial cell (EC) function by inhibiting cell viability, tube formation and cell migration, indicating M1 macrophage-derived small extracellular vesicles (sEVs) -mediated HUVEC dysfunction. sEVs miR-503 was significantly upregulated in response to HG stimulation, but inhibition of miR-503 in HG-stimulated macrophages attenuated M1 macrophage-induced HUVEC dysfunction. ACO1 interacted with miR-503 and mediated the miR-503 package into sEVs. Under HG stimulation, sEVs miR-503 taken in by HUVECs targeted IGF1R in HUVECs and inhibited IGF1R expression. In HUVECs, miR-503 inhibition improved HG-caused HUVEC dysfunction, whereas IGF1R knockdown aggravated HUVEC dysfunction; IGF1R knockdown partially attenuated miR-503 inhibition effects on HUVECs. In the skin wound model in control or STZ-induced diabetic mice, miR-503-inhibited sEVs improved, whereas IGF1R knockdown further hindered wound healing. Therefore, it can be inferred from the results that the M1 macrophage-derived sEVs miR-503 targets IGF1R in HUVECs, inhibits IGF1R expression, leads to HUVEC dysfunction, and impedes wound healing in diabetic patients, while packaging miR-503 as an M1 macrophage-derived sEVs may be mediated by ACO1.
Cycling conjugated polymers with different cations

The ions present in the electrolyte in which a conjugated polymer actuator is cycled are known to affect performance. Understanding how force, response time, and strain are affected by ion size and other ion characteristics is critical to applications, but is not yet well understood. In this paper, we present the effect of alkali cation size on transport velocity and volume change in polypyrrole doped with dodecylbenzenesulfonate, PPy(DBS), which is a cation- transporting material. Volume change measured by mechanical profilometry is greatest for Li+ and decreases in order of atomic mass: Li+ > Na+ > K+ > Rb+ > Cs+. Ion transport, measured by phase front propagation experiments, is also fastest for Li+, contradicting the expectation that larger species would move more slowly.
Morning ozone buildup during summer 2003 episodes and their links with some radiosonde data in Wrocław, South-Western Poland

High concentration of ozone, up to 400 μg/m, was observed in the air of an urban area during summer 2003 in Wroclaw, south-western Poland. In ozone episods, commonly lasting three days, its peak concentration increased from the first to the third day. This coincided with an increasing atmosphere instability near the ground after sunrise and a weaker nocturnal inversion in the following days. Four-hour averaged ozone concentration (09:00–13:00) showed positive association with the height of mixing layer and negative one with the environmental lapse rate in the surface layer at noon. These two independent variables explained 61% of a total variation with a standard error of 26 μg/m. It was not a local traffic activity that was responsible for high ozone concentration, but a positive feedback between the weakening of a high-pressure system and the increasing importance of vertical mixing (e.g., higher efficiency of ozone production, vertical transport of aged air masses from upper altitudes), which was supported by well-documented episodes and backward trajectory analysis.
Electrochemical route for accessing amorphous mixed-metal hydroxide nanospheres and magnetism

A series of amorphous mixed-metal hydroxide nanospheres with a homogeneous distribution of metals in compositions, including binary Fe–Co, Fe–Ni and Co–Ni hydroxides and ternary Ni–Co–Fe hydroxides, have been for the first time prepared via a simple, facile and green electrochemical technique. The morphology, structure and element distribution of the as-prepared amorphous nanophases were characterized in detail. The magnetic measurements showed that all the as-prepared amorphous nanophases exhibit similar magnetic behaviors for their clear magnetic hysteresis loops and well saturated magnetization, and the amorphous Fe–Co hydroxide nanospheres have the highest saturation magnetization (160.7 emu g−1) at room temperature among four amorphous nanophases. These findings pave a way for the applications of amorphous metal hydroxides nanomaterials as magnetic materials.
Proline-functionalized chitosan–palladium(II) complex, a novel nanocatalyst for C–C bond formation in water

An environmentally friendly palladium-based catalyst supported on proline-functionalized chitosan was successfully prepared and evaluated as a heterogeneous nanocatalyst in the Suzuki cross-coupling reaction of various aryl halides with phenylboronic acid. The catalyst was characterized by FT-IR, FE-SEM, TEM, XRD, SEM-EDX, ICP and TGA techniques and exhibited reasonable catalytic activity in the reaction system, producing substituted biaryls in good to excellent yields. In addition, the catalyst could be recovered in a facile manner from the reaction mixture and recycled several times.