Miracle-dz/UniFAR-FTUs huggingface dataset:
A unified model for point-defect formation in B2 intermetallic compounds

Abstract With the mean-field first-nearest-neighbour interaction approximation, we derived a unified model for point defect formation in B2-structured intermetallic compounds, which accounts for all kinds of defect structures including triple-defect (TRD) type, antistructure defect (ASD) type and hybrid type. This mathematically simple model clearly manifests the physics underlying the point-defect production and defect types in intermetallics, that is the competition between two entropy production processes (ASD formation and vacancy formation) determines the type of intermetallics and defect concentrations. This model yields excellent quantitative agreement with experimental results both on the composition dependence and on the temperature dependence of vacancy concentrations for three different types of intermetallic. Based on recent experimental results and present model, we conclude that there exist no constitutional vacancies in all intermetallics including the well known NiAl, and the abnormally high vacancy concentration in such TRD compounds can be easily understood in terms of the ASD—vacancy competition. The energy barrier between the forming vacancy configuration and the ASD configuration determines three apparently different types of B2 intermetallic, and there exists no fundamental difference between three apparently different types of intermetallic. Finally, we predict firstly that the vacancy concentration is asymmetric with respect to stoichiometry for all B2 intermetallics including the ASD type and secondly that the vacancy concentration at elevated temperatures may be quite high (0.5-1%) even in ASD-type B2 intermetallics, which have been believed to contain only a negligible amount of vacancies. The physical principle of point-defect formation established in the present study for B2 intermetallics may apply to intermetallics of other structures.
Adsorption of Ibuprofen and Atenolol at Trace Concentration on Activated Carbon

Abstract Adsorption isotherms of atenolol and ibuprofen onto activated carbon (AC) at trace concentration in water (initial concentration, 80 μg/L – equilibrium concentration as low as 0.13 μg/L) are presented in this paper. Their adsorption was studied considering two ACs (F400 and Picabiol) showing different textural and chemical characteristics. Experiments were performed in buffered ultrapure water with and without humic acids to evaluate their influence on adsorption. It was found that adsorption was not in agreement with expectations based either on the log Kow or log D values of the target compounds. Adsorption mechanisms were discussed and the experimental isotherms were modelled.
Crosslinking of Chitosan with a Trifunctional Crosslinker and the Adsorption of Acid Dyes and Metal Ions onto the Resulting Polymer

Novel chitosan-based adsorbent materials were synthesized using a trifunctional reagent as a crosslinker and the adsorption capability of the resulting polymers towards two acid dyes and several metal ions was evaluated. The crosslinked chitosan with the lowest degree of substitution showed a very high adsorption capability towards CI Acid Orange 7. Decreasing the degree of substitution and the pH of the dye solution led to an increase in the adsorption capability. The crosslinked chitosan with the lowest degree of substitution exhibited quite remarkable adsorption powers towards the Cu2+ ion. Such adsorption towards divalent metal ions decreased in the following sequence: Cu2+ » Ni2+ > Cd2+, Pb2+, Ca2+.
Enzymatic Treatments to Improve the Dyeability of Linen Fabrics: Optimization and Empirical Modeling using Experimental Design Techniques

Dyeing faults in linen fabrics are common owing to the presence of residual lignin and pectin. Their elimination is carried out, most commonly, using alkaline methods that can damage fibers. Here we report a new enzymatic pretreatment that is more selective and ecological. Accordingly, three enzymes were tested in several concentration combinations: Viscozyme L, a carbohydrate-enzyme; Pectinex Ultra S-PL, a pectolytic enzyme; and NovoSample NS51003, a laccase from Aspergillus sp. Runs were settled by a three-factor Central Composite Design. Afterwards, the samples were dyed using a direct dye (CI Direct Blue 86) to evaluate the dyeability of the treated fabrics. The lightness variation (ΔL) and color differences (ΔE) were selected as the design responses and were analyzed using the response surface methodology. The phloroglucinol assay was applied to confirm the lignin degradation. Moreover, the results showed that a one-step enzymatic treatment using the three selected enzymes lead to a higher dye uptake (ΔL = —2.20) and lower color differences (ΔE = 0.64), compared with the non-treated sample (control: ΔL = 0 and ΔE = 2.732), using a cocktail of the three enzymes in a proportion of 3.9 ml/l of Viscozyme L, 2.34 ml/l of Pectinex Ultra SPL and 4.35ml/l of NS51003 laccase. Under these conditions the linen fabrics showed an important improvement in color uniformity after dyeing with the selected direct dye.
Calculation of Neutron Nuclear Data on Molybdenum Isotopes for JENDL-4

Neutron nuclear data on 92,94,95,96,97,98,99,100 Mo have been calculated for the evaluated nuclear data library JENDL-4. Simultaneously calculated are the total, elastic and inelastic scattering, (n, p), (n, d), (n, t), (n, 3He), (n, α), (n, np), (n, nd), (n; nα), (n, 2n), (n, 3n) reaction cross sections, the angular distributions of emitted particles, and the energy distributions of emitted particles and γrays. The statistical model was applied to calculate these quantities. Coupled-channel optical model parameters were used for neutrons. Preequilibrium and direct-reaction processes were taken into account in addition to the compound process. The present calculations are almost consistent with available experimental data. The calculated results are compiled into JENDL-4.
Siderophore Production and Iron Reduction by Pseudomonas mendocina in Response to Iron Deprivation

In aerobic environments microorganisms are faced with a discrepancy of ~10 orders of magnitude between the available Fe (~10-17M) and their metabolic requirement for it (~10-7M). In contrast to facultative anaerobic environments, where dissimilatory iron-reducing bacteria (DIRB) are often abundant, few studies have detailed microbial interactions with Fe(III) (hydr)oxides in aerobic environments. To better understand acquisition of Fe from Fe(III) (hydr)oxides, we investigated the production of siderophore and Fe(III) reduction by a strict aerobe in the presence of synthetic hematite as a source of Fe. Pseudomonas mendocina grew best when Fewas supplied as FeEDTA (~1.8x108 colony-forming units [CFU] ml-1), grew abundantly when Fe was supplied as hematite (~1.2x108 CFU ml-1), and grew poorly when Fe was withheld from the medium (~5.5x107 CFU ml-1). As expected, negligible siderophore was produced per cell when Fe was supplied as FeEDTA and more siderophore was produced in the hematite flasks than in the co.
The mystery of birefringent garnet: is the symmetry lower than cubic?

The cause of birefringence in several garnet-group minerals with general chemical formula, [8]X3 [6]Y2 [4]Z3 [4]O12, which was observed over 100 years ago, is unknown, although many different reasons were proposed, including symmetry lower than cubic. In this study, electron microprobe analyses (EMPA) were obtained for a Ti-rich andradite, ideally Ca3(Fe2 3+)Si3O12, from Magnet Cove, Arkansas, USA, and the results show that the sample is inhomogeneous with two distinct compositions. The crystal structure was refined by the Rietveld method, cubic space group $Ia\overline 3 d$ , and monochromatic synchrotron high-resolution powder X-ray diffraction (HRPXRD) data, which shows a mixture of three distinct cubic phases that are intergrown together and cause birefringence because of strain arising from small structural mismatch. This mixture of three cubic phases was not observed by any other experimental technique. These results have many implications, including garnet phase transitions from cubic to lower symmetry in the mantle, which has important geophysical consequences.
In SituFourier Transform Infrared Measurements of Sulfate Adsorption on Hematite in Aqueous Solutions

Anin situattenuated total reflection (ATR)–Fourier transform infrared (FTIR) method, in which the ATR element is coated with hematite particle layers in direct contact with the aqueous phase, was used to measure sulfate adsorption as a function of aqueous sulfate concentration and pH. Between pH 3 and 6, monitoring the spectral region 900–1300 cm−1, an IR spectrum with three bands between 950 and 1150 cm−1, indicative ofC3vsymmetry and monodentate sulfate coordination, was observed. The spectral amplitudes varied with sulfate concentration and solution pH in agreement with independent measurements and as described by quantitative surface complexation models. Previous studies on dried samples found a spectrum with a fourth maximum (consistent withC2vsymmetry) at >1200 cm−1, which has been interpreted as evidence of bidentate coordination. In the present study, a fourth band at 1200 cm−1appeared only on drying of the sulfated hematite layer or with an aqueous phase pH <2. Based on these observations and on a comparison with various reported IR measurements, it is suggested that in the presence of an aqueous phase between pH 3 and 5, predominantly monodentate sulfate surface complexes are formed on hematite. Spectral changes on removal of the solvent indicate formation of monodentate bisulfate or of bidentate sulfate on dry hematite.
MICRONUTRIENT COMPOSITION OF PAPAVER SOMNIFERUM L. GROWN UNDER LOW CADMIUM STRESS CONDITION

Micronutrient uptake and distribution within poppy plants (Papaver somniferum L.) were studied in two pot experiments using a loamy garden soil as substrate. In the first experiment a supplement of increasing cadmium (Cd) concentrations to the substrate and in the second the influence of cultivars and harvest time were studied. At the stage of seed ripening the taproots were already decaying, and the Cd concentration in the shoot reflected the Cd supply in the substrate. In the shoot the highest Cd concentrations were found in seeds. With 24 mg Cd per pot (6 mg kg−1), Cd concentration reached 1.7 mg kg−1. The four poppy varieties (Edel-Weiss, Marianne, Soma, White Poppy) differed clearly in seed production but reached comparable Cd concentrations of about 1.3 mg kg−1 in the seeds at the second harvest. Seeds made up 2.5 to 12.9% of shoot biomass, but stored 15 to 42% of total Cd in the shoot, which indicates a preferential translocation of Cd into seeds in this plant species. In addition, Cd supply had a marginal effect on the concentration of micronutrients in seeds and stems + leaves. At the highest Cd supply of 6 mg Cd kg−1 soil a growth reduction of about 25% could be observed.
NaCl-Induced Atmospheric Corrosion of the MgAl Alloy AM50-The Influence of CO2

The NaCl-induced atmospheric corrosion of the MgAl alloy AM50 has been investigated using 99.97% Mg as reference. Polished samples were exposed up to 672 h in 95.0% RH air with 400 ppm or 0 ppm CO2 at 22.00°C. Samples were analyzed gravimetrically and by SEM/EDX, XRD and XPS. CO2 inhibited atmospheric corrosion with alloy AM50 corroding 6–7 times faster in the absence of CO2. Brucite and meixnerite (Mg6Al2(OH)18 × 4.5H2O) formed in the absence of CO2. In the presence of CO2 and NaCl three magnesium-hydroxy-carbonates, giorgiosite, hydromagnesite and Mg5(CO3)4(OH)2 × 8H2O formed. The influence of CO2 on the electrochemical corrosion process is discussed.
Investigation of Nylon `texture' by X-ray diffraction

The manner in which minor changes in the molecular and crystalline arrangement are mirrored by corresponding changes in the X-ray diffraction pattern has been used as a method of following the effects of a number of treatments and modifications in the structure and composition of the Nylons. The crystalline diffraction pattern was taken from the branches of spherulites. Ageing after spinning from the melt, caused by the dissipation of strains (a fairly rapid process for the first two days) and uptake of water from the atmosphere (a process completed in 50 min), shows as increased distortion and crystallinity. The effect of swelling agents is to relieve strain and convert to the more stable α form. Phenol acts as a swelling agent in concentrations greater than 2%. The effect of introducing side-chains is to decrease the probability of links between main molecular chains (e.g. hydrogen bonds) and at the same time decrease the probability of plastic flow, so that greater reversible extensibility (i.e. rubber-like elasticity) results. The diffraction pattern of 11 Nylon, [(CH2)10-NH.CO-]n, is consistent with the unit cell a = 9.6 ± 0.5 A α = 72 ± 2° b = 4.2 ± 0.2 A β = 90 c = 15.0 ± 0.2 A γ = 63½ ± 1°
Ion-exchange kinetic studies for Cd(II), Co(II), Cu(II), and Pb(II) metal ions over a composite cation exchanger

AbstractExplicit Nernst–Planck approximation is used to study the kinetics of H(I)-metal ion-exchange processes for ions having different effective diffusion coefficients, that is, for non-isotopic exchange process. Kinetic studies of four heavy metal ions (Cd2+, Co2+, Cu2+, and Pb2+) of environmental importance on the surface of acetonitrile stannic(IV) selenite composite cation exchanger were carried out successfully. On the basis of kinetic studies, various physical parameters, that is, fractional attainment of equilibrium U(τ), self-diffusion coefficients (Do), energy of activation (Ea), and entropy of activation (ΔS*) are estimated to evaluate the mechanism of ion exchange on the surface of composite ion-exchange material. The activation entropy and energy revealed that the greater degree and minimum energy was achieved during forward ion-exchange process. The results revealed that the kinetic studies are very important for the economic and industrial applications of ion-exchange materials.
Are stabilized biosolids a eutrophication risk?

Regular application of phosphorus (P)‐rich biosolids to limited land areas poses a potential eutrophication risk because of rapid soil P accumulation and increased transport of P in land runoff to receiving waterbodies. To assess the effect of biosolid‐P on eutrophication risk, we tested the effect of a range of stabilized biosolids on soil test P (STP) accumulation (measured by Olsen‐P), and resulting increases in the potential release of soluble P to runoff (measured by soil water‐extractable P (WEP)), for five major UK soil types in a 90‐day incubation study. Rates of Olsen‐P increase (range 1–18% of total P applied) were greatest for lime‐stabilized biosolids and least for Fe‐rich and thermally dried biosolids. Increases in Olsen‐P were not always accompanied by increases in WEP. Biosolids which contained large amounts of P‐binding elements (e.g. Ca and Fe) actually reduced WEP concentrations on poorly buffered soils. There was less effect of biosolid type on highly buffered soils, which continued to release low amounts of soluble P even at high Olsen‐P concentrations (up to 57 mg/kg). Soil WEP concentrations tended to increase more rapidly above ca. 20% soil P saturation, when the P sorption index was >6, and for biosolids with a molar Fe:P ratio of >1.2, but these potential thresholds require further verification under field conditions. Our results suggest the eutrophication risk associated with biosolids application can be overestimated, and they support the more widespread use of this valuable and renewable nutrient resource on some UK soils.
A robust method to measure metastable and resonant state densities from emission spectra in argon and argon-diluted low pressure plasmas

A simple robust method is presented to determine the densities of metastable and resonant species in low temperature, low pressure argon and argon-diluted plasmas. The ratios of spectral lines which correspond to transitions from common upper states to resonant or metastable lower states are measured with low resolution optical spectrographs. Photon reabsorption makes these ratios sensitive to the population densities of the lower states. The concept of escape factors is used to develop a set of nonlinear equations for the line ratios, which does not depend on the densities of the upper states. By means of a least squares method, the equations can be solved for metastable and resonant state population densities. The method does not depend on the nature of the excitation process, which makes it superior to other spectroscopic techniques in situations where the electron energy distribution is not known.
Application of LES for Analysis of Unsteady Effects on Combustion Processes and Misfires in DISI Engine

Cycle-to-cycle variations of combustion processes strongly affect the emissions, specific fuel consumption and work output. Internal combustion engines such as Direct Injection Spark-Ignition (DISI) are very sensitive to the cyclic fluctuations of the flow, mixing and combustion processes. Multi-cycle Large Eddy Simulation (LES) analysis has been used in order to characterize unsteady effects of combustion processes and misfires in realistic DISI engine. A qualitative analysis of the intensity of cyclic variations of in-cylinder pressure, temperature and fuel mass fraction is presented. The effect of ignition probability and analysis of misfires are pointed out. Finally, the fuel history effects along with the effect of residual gas on in-cylinder pressure and temperature as well as misfires are discussed.
A LiF Nanoparticle‐Modified Graphene Electrode for High‐Power and High‐Energy Lithium Ion Batteries

Surface modification of carbon materials plays an important role in tailoring carbon surface chemistry to specify their electrochemical performance. Here, a surface modification strategy for graphene is proposed to produce LiF‐nanoparticle‐modified graphene as a high‐rate, large‐capacity pre‐lithiated electrode for high‐power and high‐energy lithium ion batteries. The LiF nanoparticles covering the active sites of the graphene surface provide an extra Li source and act as an effective solid electrolyte interphase (SEI) inhibiter to suppress LiFP6 electrolyte decomposition reactions, affect SEI components, and reduce their thickness. Consequently, the Li‐ion diffusion is greatly sped up and the thermodynamic stability of the electrode is significantly improved. This modified graphene electrode shows excellent rate capability and improved first‐cycle coulombic efficiency, cycling stability, and ultrahigh power and energy densities accessible during fast charge/discharge processes.
Flux growth and characterization of Ti‐ and Ni‐doped forsterite single crystals

Forsterite monocrystals doped with Ti and Ni were grown by the flux growth technique. A suitable mixture of flux (MoO3, V2O5, Li2CO3) and nutrient was slowly cooled down to 750 °C from 1250 °C or 1350 °C. The crystals were then characterized by powder and single‐crystal X‐ray diffraction, scanning electron microscopy and differential scanning calorimetry (DSC). Variations observed in crystal size were attributed by both the varying experimental conditions in which they had been obtained, and to the amount of Ni substituted for Mg in the structure. High abundances of doped forsterite required a cooling rate of 1.8 K h‐1. These synthetic, well‐characterized Ti and Ni doped forsterite crystals may have potential for exploitation in industrial fields. (© 2009 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
Supercritical fluid extraction of seed oil from Chinese licorice Glycyrrhiza uralensis Fisch.) : chemical composition and antibacterial activity

Seed oil from G lycyrrhiza uralensis Fisch. was extracted by supercritical fluid (CO2) extraction. The oil was analysed by GC-MS after methylation. Compounds were identified according to their mass spectra (EI, 70 eV) by comparison with authentic reference substances and literature data. Five fatty acids were identified, with linoleic acid (24.3%) and α-linolenic acid (25.51%) being the main constituents. The effects of extraction time, pressure, temperature and CO2 flow rate on seed oil yield were investigated. Results showed that, under dynamic extraction time of 1.5 h, pressure 30MPa, temperature 50 °C and CO2 flux of 10 kg h –1 , the oil yield was 2.09% (m/m). The method was efficient for the extraction of this oil. Antibacterial activity of the oil was checked against Gram-negative and Gram-positive strains, evaluated by investigation of MIC and MBC. The seed oil of Glycyrrhiza uralensis did not exhibit an antibacterial effect against the tested strains in our test system. KEYWORDS : Fatty acid, methylation, GC-MS, SCFE-CO2, Glycyrrhiza uralensis Fisch. , antibacterial activity.
Dynamic Cadmium balances in arable soils and grassland soils in the EU: impact of revision of fertiliser regulation on accumulation rates and levels of Cd in soils – preliminary results as of June 14, 2017

Accumulation of Cadmium (Cd), in arable soils will lead to an increase in the metal content in soil which, in time, can lead to an impact on human health and ecosystem functioning if critical levels in soils are exceeded. According to EFSA (EFSA, 2009, 2012), exposure of children to Cd already exceeds the TDI which is partly due to transfer of Cd from soil into food and subsequent consumption thereof. This would urge the need to reduce Cd levels in soil but at present, an approach to quantify regionally explicit metal accumulation rates and subsequent changes of Cd in soil to evaluate measures that reduce Cd inputs to soil at the European scale is, however, lacking. Therefore a mass balance model operating at a 1x1 km scale was developed considering inputs to soil from inorganic fertilisers, atmospheric deposition, animal manure, compost, sludge as well as outputs including leaching and crop uptake. Inputs via fertiliser, biosolids and manure are based on downscaled regional or national data. Leaching and crop uptake were calculated at NCU level correcting for differences in soil metal content, pH, organic matter, and clay content using transfer models taking into account regional differences in water fluxes and crop type. The aim of this model approach is to present current metal balances at a regional, national an EU level as well to assess to what extent actual policy revisions, notably those addressing the maximum levels of contaminants in fertilisers (EU2003/2003), affect accumulation rates of Cd in arable and pasture soils. Here we present preliminary model results on the impact of different Cd levels in fertilisers, i.e. 20, 40 and 60 mg Cd kg-1 P2O5 as proposed. In addition the proposed limit of 80 mg Cd kg-1 P2O5 is included as well even though this is, at present not part of the current proposal of the EU. Both changes in the Cd load to soil and the resulting changes of Cd in soil after 100 years are discussed.
The Molecular Structure of Some Transition‐Metal Complexes with 1,2,3,4‐Tetrazole‐5‐thiolate Anions

The molecular structures of nine transition metal tetrazolethiolates have been determined by X-ray structure determinations. The ligand is invariably coordinated through its sulfur atom to the metal center [M = PdII, CuI, AgI, AuI, AuIII, and Hg]. The M−S−C bond angles vary considerably, but this cannot be correlated with variations in the C−S bond lengths. Intermolecular association occurs for Ph3PAu(SCN4Me) via Au−S contacts, leading to dimeric strands in the solid state. The copper compound (Ph3P)3Cu4(SCN4Me)4 (5), possesses a rather asymmetric structure: one Cu atom is tricoordinated by 3 sulfur atoms, the other three are tetracoordinated by P and N as well as by S atoms.