Miracle-dz/UniFAR-FTUs huggingface dataset:
Ozonation of NSAID: A Biodegradability and Toxicity Study

This work deals with the biodegradability and toxicity of three non-steroidal anti-inflammatory drugs (NSAID) (diclofenac, ibuprofen and naproxen) treated by ozonation. The results show that the total removal of 200 mg L−1 of diclofenac and 100 mg L−1 of naproxen is possible using an ozone dose of 0.20 and 0.04 g L−1, respectively. For 200 mg L−1 of ibuprofen, 90% removal is achieved using an ozone dose of 2.3 g L−1. The BOD5/COD ratio, the Zahn-Wallens test and EC50 toxicity test (Microtox) are chosen as biological and toxicity indicators of NSAID intermediates. The evolution of BOD5/COD ratio during 1 hour of treatment is evaluated and the results show that ozonation improves the biodegradability for the three NSAID treated solution. The Zahn-Wellens test for diclofenac and ibuprofen solutions shows that biological mineralization, after 28 days, is higher for diclofenac than for ibuprofen solution. According to the Microtox test, the treatment with ozone removes the toxicity of the naproxen solution. Taking into account the results obtained with the biocompatibility tests it could be assumed that ozonation is an adequate treatment for removal NSAID in aquatic medium, and the ozonated effluents could be post-treated in a biological wastewater facility.
Refractive Index and Lorentz—Lorenz Function for Saturated Argon, Methane, and Carbon Tetrafluoride

By means of the principle of minimum deviation, the refractive index was determined for argon, methane, and carbon tetrafluoride as saturated liquids from the triple point to the critical point. For argon, some measurements were also made on the saturated gas. For argon and methane, known values of the densities were used to compute the Lorentz—Lorenz function over the entire range of the saturation curve. For carbon tetrafluoride these computations were made only up to 0.7 of the critical temperature due to the lack of density data at higher values. The Lorentz—Lorenz function varies little with density and temperature for the three liquid phases. The argon measurements indicate definite increases in the Lorentz—Lorenz function on isothermal condensation.
One-pot synthesis of gold trisoctahedra with high-index facets

There have been many efforts on the generating metal nanocrystals enclosed by high-index facets for the use as highly active catalysts. This paper describes a facile synthesis of Au trisoctahedra with high-index facets. In brief, the Au trisoctahdra were prepared by reduction of in N,N-dimethylformamide (DMF) containing poly (vinyl pyrrolidone) (PVP) and trace amount of . The Ag ions in the reaction solution played a critical role in controlling the trisoctahedral shape of the final product by underpotential deposition (UPD) on the Au surfaces. The as-prepared Au trisoctahedra were single crystal and enclosed by high-index {441}, {773} and {331} facets.
Uncertainty-Guided Active Reinforcement Learning with Bayesian Neural Networks

Recent advances in Reinforcement Learning (RL) have made significant contributions in past years by offering intelligent solutions to solve robotic tasks. However, most RL algorithms, especially the model-free RL, are plagued by low learning efficiency and safety problems. In this paper, we propose using the Bayesian Neural Networks (BNNs) to guide the agent exploring actively to enhance the learning efficiency in RL and investigate the potential of recognizing safety risks in working environments with uncertainty information. We compare two types of uncertainty quantification methods in both action and state spaces. To validate our method, we visualize the quantified uncertainty in robot environments with or without safety hazards. Moreover, we evaluate the learning efficiency and safety performance of the RL agents learned with BNNs on different robotic tasks.
Azobenzene based multistimuli responsive supramolecular hydrogels

Multistimuli responsive supramolecular aqueous gelators (C4-Azo-C5-D230, C4-Azo-C5-D400, C4-Azo-C5-ED900), composed of alkyl chains, an azobenzene unit, and an amine terminated polyether were prepared. We studied their reversible hydrogelation into three-dimensional entangled supramolecular gels upon changes in temperature, light exposure, pH, and shear. Upon irradiation with UV light, the trans isomer of the C4-Azo-C5-D400 photoisomerized to the cis isomer, which goes to a new steady state between both isomers, resulting in disruption of the gel. Rheological measurements of the hydrogel of C4-Azo-C5-D400 suggested that the non-covalent interactions were disrupted. Likewise, high temperature also caused a reversible disruption to the gel. While the binary mixture of C4-Azo-C5-D400 and water formed gels from a solution under neutral and basic conditions, under the acidic conditions the molecules aggregated and precipitated. After intense shaking of the hydrogel, a solution separated from the gel, resulting in a rapid drop in both modulus and complex viscosity. This photoresponsive gelator can also form lyotropic liquid crystal (LLC) mesophases above 70 °C. Through rational design, multistimuli responsive hydrogelators were successful devised, potentially providing an impetus to the ‘design’ of new gelators through the incorporation of other stimuli responsive features.
Influence of Olive Ripeness on the Concentration of Green Aroma Compounds in Virgin Olive Oil

Changes have been demonstrated in the concentration of those volatile compounds responsible for green sensory notes in virgin olive oils obtained from four different varieties at three stages of ripeness. The information corresponding to each volatile compound for each stage of ripeness, after fuzzy filtering of the quantitative data, has been established and the relationship between volatile compounds and green sensory attributes has also been demonstrated by means of principal components analysis, correlation and stepwise linear regression analysis.
Simulation of Leakage Current in Thin Films with Dead Layers

There is a long-standing debate on the interpretation of leakage current data in metal/insulator/metal capacitors with high permittivity or ferroelectric materials such as SrTiO 3 , (Ba,Sr)TiO 3 or Pb (Zr,Ti)O 3 , respectively: Is the leakage current density, j, interface or bulk limited? Many data sets have been interpreted as interface limited by thermionic emission over a barrier lowered by the combined effect of mirror potential and applied field ("Schottky-effect") as these data show linear behaviour in the dependencies on temperature, T, in an "Arrhenius plot" ln(j/T 2 ) vs. l/T and on the average field, , in a plot ln(j) vs. sqrt () ("Schottky-plot"). However, the absolute values of j are in many cases much smaller than the prediction (value of the effective "Richardson constant") and - much more serious - the optical dielectric constant deduced from the "Schottky-plot" is very often smaller than 1, an unphysical value. In order to correct the last much higher electrical fields at or near the interface, E 0 >> , would be necessary. One possibility is the introduction of interface layers with low dielectric constant, "dead" layers, supported by theoretical investigations and capacitance data measured at different thickness. We have performed computer simulations to calculate the "bulk limited" steady state leakage current density through thin insulating films (with "dead" layers) employing the "Finite Difference Method". Parameters, which have been varied, are external ones, such as temperature, applied voltage, film thickness and interfacial barrier height (electrode material), and internal ones, such as dielectric constant and defect concentration of the "bulk" film, thickness and dielectric constant of the "dead layers". The most important result is: For nearly all values of the parameter field the calculated "bulk limited" current density through the thin film shows nearly perfect "Schottky-" and "Arrhenius" plots which - interpreted by the simple "Schottky" model - have the same deficiencies as mentioned above: too small Richardson constant and unphysical dielectric constant.
Formation of Porous Gas Hydrates from Ice Powders: Diffraction Experiments and Multistage Model

Gas hydrates grown at gas−ice interfaces were examined by electron microscopy and found to have a submicron porous structure. In situ observations of the formation of porous CH4- and CO2-gas hydrates from deuterated ice Ih powders were made, using time-resolved neutron diffraction on the high-flux diffractometer D20 (ILL, Grenoble) at different pressures and temperatures. For the first time neutron diffraction experiments were also performed with methane in hydrogenated samples. The isotopic differences between H2O and D2O are found insignificant concerning the clathrate formation kinetics. At similar excess fugacities, the reaction of CO2 was distinctly faster than that of CH4. The transient formation of the CO2-hydrate crystal structure II was also observed in coexistence with the usual type-I hydrate reaching a maximum of 5% after 5 h of the reaction at 272 K. A phenomenological model for the kinetics of the gas hydrate formation from ice powders is developed with special account of sample consolidatio.
Efeito do processamento doméstico sobre o teor de nutrientes e de fatores antinutricionais de diferentes cultivares de feijão comum

The common bean (Phaseolus vulgaris, L.) is an important source of nutrients, however, the presence of antinutrient factors limits its nutritional value. The effect of the domestic processing was evaluated on the content of nutrients and antinutrient factors in five cultivars of beans: White (Ouro Branco), Black (Diamante Negro) and Brown (BRS Radiante, Perola and Talisma). The centesimal composition and the content of minerals, tannins and phytate were evaluated in flours made by raw beans as well as in beans cooked without soaking; cooked with the soaking water or cooked without the soaking water. The content of total, soluble and insoluble dietary fiber and the amino acid profile were analyzed in beans cooked with the soaking water. All the parameters analyzed varied with the bean cultivar. The cooking process affected only the content of tannins and phytate, which were both reduced to a higher extent by cooking without the soaking water. The cooking process increased the content of insoluble dietary fiber and decreased the soluble dietary fiber when compared to the raw samples. Based on the protein digestibility corrected amino acid score (PDCAAS), Perola was the cultivar with lowest protein quality and Talisma the highest one.
CRYSTAL STRUCTURE AND SPECTROSCOPIC STUDIES OF TRIS(2-AMINOETHYL)AMINE COPPER(II) COMPLEXES WITH 4-AMINOPYRIDINE

Abstract A tris (2-aminoethyl)amine (tren) copper(II) complex with a coordinated 4-aminopyridine (4-APy) ligand was synthesized and characterized. Single crystal X-ray diffraction study reveals that there are two slightly different cations and four perchlorate anions present in an asymmetric unit. The coordination geometry of both Cu(II) centers are nearly identical and close to trigonal bipyramidal with three terminal amine nitrogen atoms forming the equatorial plane, while the tertiary nitrogen atom and the pyridine nitrogen atom from 4-APy occupy the apical positions. Of the two different cations, one shows an outer-sphere, bridged copper dimer with the nitrogen atom N(6) from 4-APy and the terminal amino nitrogen atom N(3) linked together by hydrogen bonds N(6)−H.N(3a) and N(3). H−N(6a) (1 − x − y, 1 − z). Magnetic and spectroscopic data support the outer-sphere, bridged dimeric structure. The title complex, Cu(tren)(4-Apy)](ClO4)2, crystallizes in the monoclinic space group P21/n with cell parameters .
EFFECT OF POTASSIUM NITRATE ON BREAKING BUD DORMANCY IN STRAWBERRY (FRAGARIA ANANASSA DUCH.) PLANTS

Strawberry (Fragaria ananassa Duch.) plants cv. ‘Selva’ were grown in soilless culture under greenhouse conditions to investigate the effectiveness of potassium nitrate (KNO3) alone or accompanied with chilling treatments on vegetative growth of plants. Treatments included: 1) control plants, which did not receive treatment with any material (C2, C3, and C4) and/or chilling (C1): [C]; 2) plants, treated only with 1.5% KNO3 (A1) or accompanied with chilling (A2, A3, and A4): [A] and 3) plants treated with 3% KNO3 (B1) or accompanied with chilling (B2, B3, and B4): [B]. These treatments were applied continuously for four weeks. In each week, chilling hours increased. The highest and lowest leaf area resulted from the A1 and A4 treatments, respectively. The highest and lowest chlorophyll content were obtained by the C3 and C1 treatments, respectively. The highest and lowest petiole lengths resulted from the B4 and A2 treatments, respectively. The highest and lowest pedicel lengths were obtained with the B1 and C3 plants, respectively. These results showed that KNO3 influences the growth rate of strawberry plants.
Long-Range Diffusion Coefficients in Two-Dimensional Fluid Media Measured by the Pyrene Excimer Reaction†

Diffusion-controlled bimolecular reactions in two-dimensional or quasi two-dimensional space are important in both surface and membrane reaction kinetics. A model reaction that has been extensively used to study the dynamics and structure of phospholipid membranes is the formation of the excimer of pyrene. We present experimental evidence that in multilamellar liposomes of 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine, in the fluid phase at temperatures above phase transition, TL, and for a probe/phospholipid ratio of 1:75, or lower, the fluorescence decay of 1-palmitoyl-2-(1-pyrenodecanoyl)-sn-glycero-3-phosphocholine and the time-resolved emission of the excimer follow a kinetic law specific for two-dimensional diffusion-controlled reactions. The parameters obtained from the application of this law to the experimental results, either from steady-state or from time-dependent fluorescence, give diffusion coefficients, e.g., D(25 °C) = 3.1 × 10-8 cm2 s-1 and an activation energy for diffusion, Ea = 35 k.
Monitoring Ternary Systems of C12E5/Water/Tetradecane via the Fluorescence of Solvatochromic Probes

In this work ternary systems of the nonionic surfactant C12E5 (C12H25(OCH2CH2)5OH), tetradecane, and water were probed by the use of steady state and time-resolved fluorescence. Microemulsions, which were rich in oil, rich in water, and also both continuous in oil and water, were monitored via the application of solvatochromic fluorescent probes. The hydrophobic laser dye Nile Red was used to report from the side of the oil−surfactant interface, while Prodan, which is soluble in each of the constituent solvents, was used to provide a global picture. To complement these, the hydrophilic dye 4-(2-(dimethylamino)phenyl)-1-methylpyridinium iodide was used to report from the side of the water−surfactant interface. The results show the partitioning of the probes into different environments within the ternary systems as evident from the solvatochromic shift in the emission spectra, uncovering similarities between the water-rich and bicontinuous regions in terms of polarity. Estimates for the polarity of the envi.
Raman Spectroscopic Identification of Fibrous Natural Zeolites

Laser Raman microprobe spectra of the natrolite group of zeolites (fibrous hydrous network aluminosilicates) can be used to unambiguously distinguish among the six members of this group, which is difficult by visual, microscopic, and X-ray diffraction methods. The natrolite group of zeolites includes the following minerals: natrolite (Na2Al2Si3O10·2H2O), scolecite (CaAl2Si3O10·3H2O), mesolite (Na2Ca2Al6Si9O30·8H2O), thomsonite (NaCa2Al5Si5O20·6H2O), gonnardite (Na2CaAl4Si6O20·7H2O), and edingtonite (BaAl2Si3O10·4H2O). Accurate locations of peak maxima are given, and complete Raman spectra (from 100 to 4000 Δcm−1) are shown for each mineral. The individual members of this structurally very similar group of minerals can be identified on the basis of the exact Raman peak positions of the two strongest bands near 440 and 535 Δcm−1, the number and positions of weaker bands, and the difference in the dependence of peak intensities upon beam polarization direction. However, the minerals can be especially easily identified on the basis of their strikingly different Raman spectral patterns in the O–H stretching region (3000–3700 Δcm−1). The number and width of peaks in this spectral region correlate with the three different types of framework structures that occur among the natrolite group minerals.
Electrically Induced Rapid Deformation of Nonionic Gel

Chemically crosslinked poly(vinyl alcohol) (PVA) gel swollen with dimethyl sulfoxide (DMSO), was first found to bend vividly in air by applying a DC electric field. A rapid and large bending motion was observed. As neither water nor an ionic component exists in the gel, no electrolysis occurs in the actuation process. It would be an advantage over polyelectrolyte gels for durability and efficiency in practical application as a soft actuator. We report here the observed results and propose a tentative mechanism for the reversible-and-large deformation.
Fate of airborne metal pollution in soils as related to agricultural management: 2. Assessing the role of biological activity in micro‐scale Zn and Pb distributions in A, B and C horizons

This work assesses relationships between characteristic aggregate microstructures related to biological activity in soils under different long‐term land use and the distribution and extractability of metal pollutants. We selected two neighbouring soils contaminated with comparable metal loads by past atmospheric deposition. Currently, these soils contain similar stocks, but different distributions of zinc (Zn) and lead (Pb) concentrations with depth. One century of continuous land use as permanent pasture (PP) and conventional arable (CA) land, has led to the development of two soils with different macro‐ and micro‐morphological characteristics. We studied distributions of organic matter, characteristic micro‐structures and earthworm‐worked soil by optical microscopy in thin sections from A, B and C horizons. Concentrations and amounts of total and EDTA‐extractable Zn and Pb were determined on bulk samples from soil horizons and on size‐fractions obtained by physical fractionation in water. Large amounts of Zn and Pb were found in 2–20‐µm fractions, ascribed to stable organo‐mineral micro‐aggregates influenced by root and microbial activity, present in both soils. Unimodal distribution patterns of Zn, Pb and organic C in size‐fractions were found in horizons of the CA soil. In contrast, bimodal patterns were observed in the PP soil, because large amounts of Zn and Pb were also demonstrated in stable larger micro‐aggregates (50–100‐µm fractions). Such differing distribution patterns characterized all those horizons markedly influenced by earthworm activity. Larger earthworm activity coincided with larger metal EDTA‐extractability, particularly of Pb. Hence, land use‐related biological activity leads to specific soil microstructures affecting metal distribution and extractability, both in surface and subsurface horizons.
QTL Analysis for Drought Tolerance Related to Root and Shoot Traits in Barley ( Hordeum vulgare L.)

Enhancement of drought tolerance of cultivated barley via identifying the potential and beneficial QTL alleles of wild species (H. vulgare ssp. spontaneum C. Koch) is a great target in barley breeding. Therefore, the overall objectives of the proposed study were: 1) to assess variations in shoot, root and physiological traits of BC2DH lines under control and drought stress conditions. 2) to localize and characterize the QTLs underlying drought tolerance related to shoot, root and physiological traits. Mapping was conducted using a combination of phenotypic data of three investigated years and 371 DNA markers. This investigation was done under control and drought stress conditions. Components of variance revealed a wide range of variability for majority of the investigated traits. In total, 79 putative QTLs for 15 studied traits were detected among 5,565 marker by trait combinations in the population S42 under study. They can be divided into 55 QTLs for shoot traits, 15 QTLs for root traits and 9 QTLs for physiological traits. Overall 27 (34.1 %) QTLs showed favorable effects derived from the presence of exotic alleles. Most of putative QTLs were located on chromosomes 1H, 2H, 4H and 5H. For instance, two QTLs (QWS.S42.1H and QWS.S42.4H) had favorable effects due to the presence of the exotic alleles (Hsp) that were responsible for decreasing plant wilting score by 17%. The SSR markers GMS3 [2H], HvNAM2 [2H] and M1o [4H] were associated with QTLs are likely to be dominating number of tillers/plant and number of spikes/plant and the introgressions from wild barley may increase both traits in S42 population. Also for root length, the vernalisation gene VrnH1[5H] was associated significantly with the QTL (QRL.S42.5H). The presence of exotic alleles at this marker locus led to increase root length by 9.17 % under drought conditions. For proline accumulation, the superior performance of exotic allele at marker locus MGB338 on chromosome 5H suggests a transgression effect of the exotic alleles and led to increase proline content in the BC2DH lines carrying Hsp alleles by 53% under drought conditions. The majority of the digenic epistatic interaction pairs which were detected in current study had favorable effects in enrich the phenotypic values of the studied traits. Interesting, these exotic QTL alleles responded favorably under drought conditions only that indicates the possibility of underlying a novel drought inducible gene. This study has highlighted the role of the exotic alleles for the detection of favorable leads for drought tolerance. Subsequently, a combinatory approach for the selection of favorable exotics alleles can be employed to develop a better shield against the adverse effects of drought.
Characterization of New Cocrystals by Raman Spectroscopy, Powder X-ray Diffraction, Differential Scanning Calorimetry, and Transmission Raman Spectroscopy

Cocrystals have been increasingly recognized as an attractive alternative delivery form for solids of drug products. In this work, salicylic acid was employed as a cocrystal former with the nicotinic acid, dl-phenylalanine, and 6-hydroxynicotinic acid (6HNA). Also, 3,4-dihydroxybenzoic acid with oxalic acid was studied. The cocrystals in all cases were prepared by slow evaporation from ethanol followed by characterization using Raman spectroscopy, powder X-ray diffraction, transmission Raman spectroscopy (TRS), and differential scanning calorimetry. Full understanding of the effects of formation on the vibrational modes of motion was obtained by the complete assignment of the spectra of the starting materials and of the cocrystal components. The results show that all the cocrystals, prepared in a 1:1 molar ratio, possess unique thermal, spectroscopic, and X-ray diffraction properties. Raman and TRS spectra showed that the vibrational modes of the cocrystal were different from those of the starting materials, suggesting that Raman spectroscopy and TRS are effective tools to evaluate cocrystal formation through interaction of their components. In addition, we have used a synthetic standard containing a 1:1:1 mixture of KNO 3 and raw material for which each sample was analyzed at seven random positions, with each point sampled twice. We have done the same with all cocrystals (1:1 KNO 3 and cocrystal), the ratios confirming that the cocrystal components (were in a 1:1 molar ratio). Â© 2010 American Chemical Society.