Miracle-dz/UniFAR-FTUs huggingface dataset:
Crystal Structure, Spectroscopy and Crystal Field Analysis of Substituted 1,10-Phenanthroline-Europium Complexes

Crystal structures and vibrational and electronic spectroscopic data are reported for europium(III) complexes with 5(or 4)-R-1,10-phenanthroline (phen) ligands (R = chloro, methyl, nitro, amino). All complexes comprise a 10-coordinate Eu3+ ion with three chelating nitrato anions and two bidentate phen ligands. The crystal structures are of three distinct types with space groups C2/c, P21/n and P. The room-temperature emission spectra are dominated by the forced electric dipole 5D0 7F2 emission of Eu3+. The excitation spectra show that the triplet donor state of the nitro-substituted complex has a lower energy than the other complexes and the lower luminescence quantum efficiency of this complex is rationalized. The emission spectra recorded at 10 K have been compared with those of the corresponding Eu3+-doped yttrium complexes using different excitation lines as a criterion of sample purity. The spectrum of the unsubstituted phen complex is more clearly resolved than those of the other complexes and this has been attributed to disorder resulting in inhomogeneous broadening. A detailed crystal field analysis is given for the phen complex from the fitting of 24 crystal field energy levels. A comparison with other complexes has been made through derived second-rank crystal field strengths. No simple relationships have been derived from comparisons of energy levels, spectral line positions, or second-rank crystal field strengths with crystallographic data or Taft constants.
Effects of Clay Content on the Properties of Nanocomposite Hydrogels Composed of Poly(N-isopropylacrylamide) and Clay

For two different types of poly(N-isopropylacrylamide) (PNIPA) hydrogels, i.e., nanocomposite type PNIPA hydrogels (NC gel) and conventional chemically cross-linked PNIPA hydrogels (OR gel), the effects of cross-linker contents on various physical properties were investigated. In NC gels composed of a unique organic (PNIPA)/inorganic (clay) network, the inorganic clay acts as a multifunctional cross-linker in place of an organic cross-linker (BIS) as used in OR gels. In NC gels, which generally exhibit extraordinary mechanical toughness, the tensile moduli and tensile strengths are almost proportional to the clay content (Cclay), while the elongation at break tends to decrease slightly with increasing Cclay. On the other hand, in OR gels, which always exhibit weak and brittle natures, there was no detectable change in properties on altering the concentration of BIS (CBIS). The deswelling rate was affected markedly by the cross-linker content in both gels though in opposite directions. On increasing cross-.
Association and Surface Properties of Poly(ethylene oxide)−Poly(styrene oxide) Diblock Copolymers in Aqueous Solution

The association and surface properties of three oxyethylene/oxyphenylethylene (ES) diblock copolymers in aqueous solution have been studied. Copolymers E50S3.5, E50S5.1, and E51S6.5 were synthesized and characterized by gel permeation chromatography and 13C NMR spectroscopy. Surface tensiometry was used to determine critical micelle concentrations (cmc) at several temperatures, and thereby values of the enthalpy of micellization (ΔmicHo). The values of cmc and ΔmicHo were found to be low (e.g., 0.03 g dm-3 at 30 °C and 12 kJ mol-1 for E51S6.5), which is consistent with the high hydrophobicity of oxyphenylethylene block. Dynamic and static light scattering were used to characterize the micelles in dilute solution, yielding micellar association number, hydrodynamic and thermodynamic radius, and the related thermodynamic expansion factor. At higher concentrations, solution of copolymers E50S5.1 and E51S6.5 formed hard isotropic gels.
Shape factors for the analysis of diffusion in air drying of grains

Summary The shape factors (φ) of different varieties of wheat, corn (maize), rice, sorghum, sunflower seeds and soybean have been experimentally determined. Shape factor values ranged from 0.63 to 0.99. These values are useful for correcting literature moisture diffusion coefficients in grains of different shapes, obtained from the analysis of drying curves; this allows direct comparison of diffusivity in different grains.
Upward fluxes of particles over forests: when, where, why?

Of the 60% of particle number fluxes over two forests that exceed the associated uncertainty bounds, approximately one-third are upward. These ‘apparent emission’ fluxes are not solely observed during periods when other micrometeorological fluxes are ill-defined, which implies they derive from a/multiple physical cause/s. Upward fluxes are slightly more frequent at night over the Danish beech forest but do not depend on wind direction or speed. Data from the pine forest in Finland indicate no diurnal cycle in the frequency with which upward fluxes are observed, although as in data from the beech forest the magnitude of upward fluxes is higher during the day. At the pine forest local emissions may account for some of the upward fluxes but other mechanisms appear also to play a role. Entrainment of particle depleted air from above the boundary layer, analysed via use of quadrant analysis and scalar correlations, appears to be important in the occurrence of upward fluxes at both sites. The rate of upward fluxes scales with prevailing geometric mean diameter (GMD) and consistent with the hypothesis of entrainment of relatively particle-depleted air upward fluxes appear to be associated with particle ensembles characterized by larger prevailing GMD.
Defining the Distribution Coefficient of Heavy Metals Introduced to Soils

The Langmuir equation has been widely used to describe the sorption of plant nutrients by soils. The maximum sorption capacity derived from the equation is indicative of the ability of soils to retain the nutrients. Problems may arise if the solute of interest is a contaminant rather than a nutrient. This is because at maximum sorption the contaminant concentration in the soil solution would greatly exceed the concentration that is relevant and appropriate to environmental protection. Here a concept of distribution coefficient is proposed to show the proportion of introduced heavy metals in the solid (sorbed) and solution phases in soils. This coefficient can be conveniently derived from the parameters of the Freundlich equation. It is a concentration-dependent indicator, affected by heavy metal species, organic matter content, cation exchange properties, and soil mineralogy. Potential applications of this distribution coefficient in non-agricultural land uses such as waste disposal are discussed.
Nuclear Magnetic Resonance in IB–III–VI2 Semiconductors

Nuclear magnetic resonance spectra of Cu63 and Al27, Ga69 and In115 have been recorded in ternary IB–III–VI2 semiconductors, which crystallize in the tetragonal chalcopyrite structure. Nuclear electric quadrupole coupling constants have been determined and are discussed in connection with the structural parameters of these compounds, which were determined by X-ray diffraction. Es wurden die Kernresonanzspektren von Cu63 und Al27, Ga69 und In115 in den ternaren IB-III-VI2-Halbleitern, die in der tetragonalen Chalkopyrit-Struktur kristallisieren, be- stimmt. Die elektrischen Kern-Quadrupol-Kopplungskonstanten wurden bestimmt und werden in Verbindung mit den Strukturparametern dieser Verbindungen diskutiert, die durch Rontgenbeugung bestimmt wurden.
A rapid validated HPLC method for determination of sulforaphane and glucoraphanin in broccoli and red cabbage prepared by various cooking techniques

In this work, the effects of common cooking practices such as boiling, microwaving, steaming, and oven cooking and their influence on the amount and release of glucoraphanin (GCP) and sulforaphane (SFP) in broccoli and red cabbage were investigated using HPLC. These vegetables are approved for their beneficial effects and have preventing effects particularly against colon, lung, breast, and prostate cancers due to their glucosinolate content, therefore, development of an analytical method for determination of their glucosinolate profile is an important step in clinical studies. The HPLC method that is introduced in this study is fully validated and proved to be fast and effective. On the other hand, the importance of the methods of cooking these vegetables has been investigated and compared with each other that resulted in detecting SFP in all samples studied except in samples where whole broccoli was directly added into the boiled water.
Should we reconsider the use of deionized water as control vase solution

In Bouvardia ‘Van Zijverden’ flowers held in deionized water leaf wilting started from day 6 of vase life, while flowers placed in tap water did not show any leaf wilting for the 14 days of the experiment. Fresh weight of chrysanthemum ‘Cassa’ flowers started to decrease after three days in deionized water. In a solution of major tap water components (0.7mM CaCl2 1.5mM NaHCO 3 0.005mM CuSO 4 ) fresh weight of the chrysanthemum flowers did not decrease within the 7 days of the experiment. CuSO 4 alone, or a mixture of CaCl2 NaHCO 3 did not have this positive effect on fresh weight. However, none of three rose cultivars (Madelon, First Red, Frisco) showed a difference in fresh weight during vase life between deionized water or the solution of CaCl2 NaHCO 3 CuSO 4 . When copper was replaced by AgNO 3 or DICA fresh weight of chrysanthemum did not decrease within the 7 days of the experiment, while it decreased from day 2 when only CaCl2 NaHCO 3 were present in the vase solution. Bouvardia flowers in AgNO 3 dissolved in deionized water did not show any leaf wilting, while all stems of flowers placed in NaNO 3 or deionized water did. The relevance of deionized water as control treatment in vase life experiments was questioned. It is proposed to use a solution of CaCl2 NaHCO 3 CuSO 4 as ‘standardized tap water’.
Saturated Pressure Measurements of 2,3,3,3-Tetrafluoroprop-1-ene (HFO-1234yf)

The vapor pressure data of 2,3,3,3-tetrafluoroprop-1-ene (CF3CF═CH2, HFO-1234yf) were measured using a constant-volume apparatus. Measurements were carried out in a wide temperature range, from (224 to 366) K, and at pressures from (39 to 3218) kPa. A total of 35 experimental points were obtained. The measurements were fitted to the Wagner equation with an absolute deviation of 0.35 %. To our knowledge, no other experimental results have been published in the open literature on the properties studied here; for this reason, our experimental results were compared with a preliminary equation of state.
Crystallographic report: p-Bis(N-methylimidazolyl)xylylene tetra (selenocyanate)cadmium(II), [XylIm2][Cd(SeCN)4]

The title compound [XylIm2][Cd(SeCN)4] [XylIm2 = p-bis(N-methylimidazolyl)xylylene] comprises discrete p-bis(N-methylimidazolyl)xylylene cations and [Cd(SeCN)4]2− anions in which the cadmium atoms are tetrahedrally coordinated by four selenium atoms. Copyright © 2003 John Wiley & Sons, Ltd.
Microwave-assisted synthesis of hemin-graphene/poly(3,4-ethylenedioxythiophene) nanocomposite for a biomimetic hydrogen peroxide biosensor.

The large-scale synthesis of ternary nanocomposite hemin-graphene sheets/poly(3,4-ethylenedioxythiophene) (H-GNs/PEDOT) was achieved via a microwave-assisted method, in which PEDOT was polymerized with graphene oxide and induced with hemin on the H-GNs nanosheets without additional oxidants; meanwhile, graphene oxide was partially reduced simultaneously. The morphology and structure of the as-prepared nanocomposites were characterized by transmission electron microscopy, Fourier-transform infrared spectroscopy, and ultraviolet-visible absorption spectroscopy. The H-GNs/PEDOT nanocomposite combines the main excellent properties of the three components, maintaining the peroxidase-like activity of hemin, and displaying a high-speed electron transfer ascribed to the presence of PEDOT and the graphene sheets. The H-GNs/PEDOT exhibited remarkable electrocatalysis towards the reduction of H2O2 due to the direct electron-transfer between the hemin and the modified electrode. The excellent synergic effect enables an enhanced electrochemical performance of the H-GNs/PEDOT modified electrode with good biocompatibility and fast redox property. The novel biomimetic H2O2 biosensor based on the well-designed ternary hybrid H-GNs/PEDOT has a low detection limit (0.08 μM) with a high dynamic response range (10-7 to 10-5 M) and a high sensitivity (235 μA mM-1 cm-2). The sensor displays good selectivity, repeatability, reproducibility and stability.
Utilization of Activated Carbon Prepared from Industrial Solid Waste for the Removal of Chromium(VI) Ions from Synthetic Solution and Industrial Effluent

Activated carbon (AC) prepared from sago waste was characterized and used to remove chromium(VI) ions from aqueous solution and industrial effluent by adsorption methods using various conditions of agitation time, metal ion concentration, adsorbent dosage particle size and pH. Surface modification of the carbon adsorbent with a strong oxidizing agent like concentrated H2SO4 generates more active adsorption sites on the solid surface and pores for metal ion adsorption. Adsorption of the metal ion required a very short time and led to quantitative removal. Both the Langmuir and Freundlich isotherm models could describe the adsorption data. The calculated values of Q0 and b were 5.78 mg/g and 1.75 1/min, respectively. An effective adsorption capacity was noted for particle sizes in the range 125–250 μm at room temperature (30 ± 2°C) and an initial pH of 2.0 ± 0.2. The specific surface area of the activated carbon was determined and its properties studied by scanning electron microscopy (SEM) and Fourier-transform infrared spectroscopy (FT-IR). These studies revealed that AC prepared from sago waste is suitable for the removal of Cr(VI) ions from both synthetic and industrial effluents.
Synthesis and electrochemical performances of maricite-NaMPO4 (M = Ni, Co, Mn) electrodes for hybrid supercapacitors

Sodium metal phosphates, NaMPO4 (M = Mn, Co and Ni) were successfully synthesized by a solution combustion synthesis (SCS) method using glycine-nitrate as a precursor. An XRD Rietveld refinement method revealed the crystal structure and lattice parameters of NaMPO4 (M = Mn, Co and Ni). For the first time, the crystal structure parameters of the orthorhombic NaNiPO4 maricite-type phase were evaluated. Similarly, it was identified that the NaCoPO4 and NaMnPO4 have high temperature hexagonal and maricite phases, respectively. The calculated BET specific surface areas (SBET) of NaMnPO4, NaCoPO4 and NaNiPO4 were 17.7, 22.6 and 18.7 m2 g−1, respectively. The NaMPO4 (M = Mn, Co and Ni) electrode exhibits good specific capacitance in 1 M NaOH electrolyte, when compared with 1 M Na2SO4, 1 M NaNO3 and 1 M NaCl. This difference in specific capacitance was analysed based on the influence of electrolyte anions (Cl−, SO42−, OH− and NO3−) and pH conditions of the electrolyte solution. Overall, maricite-NaNiPO4 nanoparticles provided a high specific capacitance of 368 F g−1 compared to NaMnPO4 (163 F g−1) and NaCoPO4 (249 F g−1) in 1 M NaOH electrolyte. Subsequently, a hybrid supercapacitor (AC‖NaNiPO4) was fabricated and it delivered a good specific capacitance and cyclic stability compared to the commercially available device.
Determination of Some Essential Elements and Composition of the Essential Oils of Achillea grandifolia Friv. (Asteraceae) from Different Localities

Abstract The chemical composition essential oils of Achillea grandifolia natively grown from different localities in Turkey and their total contents of major, minor and trace elements (Al, Mn, Zn, B, Cu, Fe, Co, Se, Cd, Pb) were studied. Piperitone (34.0 %), carvacrol (7.0 %) and p-cymene, (5.0 %) were the main components in the oil of Achillea grandifolia collected from Izmir. The oil of Achillea grandifolia collected from Aydin contained 1,8-cineole (32.0 %), piperitone (18.7 %), and p-cymene, (10.0 %) as main constituents. The determination of mineral and trace elements in Achillea grandifolia samples leaves was carried out by flame and graphite furnace atomic absorption spectrometry. The accuracy of method was ensured by using standard reference material (NIST-SRM 1515 Apple leaves). Results presented here clearly show that the examined herbal remedies play a meaningful role in human nutrition as micro-nutrients sources. Their recommended daily dose consumption is not harmful.
Attributing and quantifying carbon monoxide sources affecting the Eastern Mediterranean: a combined satellite, modelling, and synoptic analysis study

Abstract. Pollutants from global sources are known to affect the Eastern Mediterranean Shore (EMS). However, there has been no previous study explicitly locating the European sources, characterizing their transport pathways, and quantifying their contribution to local concentrations in the EMS. In the current study, spatially tagged carbon monoxide was used as a tracer for pollutant transport from Europe to the EMS over five consecutive years (2003–2007) using the global chemical transport model MOZART-4. The model results were compared against NOAA/GMD ground station data and remotely sensed data from the Terra/MOPITT satellite and found to agree well on monthly basis but do not agree on daily basis. On synoptic scale, there is agreement between MOZART and GMD during July to August. A budget analysis reveals the role of CO from hydrocarbon oxidation on CO concentration during summer. European anthropogenic emissions were found to significantly influence EM surface concentrations, while European biomass burning (BB) emissions were found to have only a small impact on EM surface concentrations. Over the five simulated years, only two European biomass burning episodes contributed more than 10 ppb to surface CO concentrations in the EM. CO enhancement in the EM during the summer was attributed to synoptic conditions prone to favorable transport from Turkey and Eastern Europe towards the EM rather than increased emissions. We attribute the apparently misleading association between CO emitted from European BB and CO enhancements over the EM to typical summer synoptic conditions caused by the lingering of an anticyclone positioned over the Western and Central Mediterranean Basin that lead to forest fires in the area. Combined with a barometric trough over the eastern part of the Mediterranean Basin, this generates a prevailing transport of air masses from Eastern Europe to the EMS. Synoptic scale variations are shown to change the transport pathways from Europe towards the EMS having an overall small affect. CO concentration over the EMS can be describe as having 3 components: the seasonal cycle, the cycle of CO produced from hydrocarbon oxidation and a synoptic variation.
Polyurethanes with pendant hydroxy groups: polycondensation of D-mannitol-1,2:5,6-dicarbonate with diamines

The bis(ethylene carbonate) monomers 3,4-O-isopropylidene-D-mannitol-1,2:5,6-dicarbonate (2) and D-mannitol-1,2:5,6-dicarbonate (1) were prepared fromD-mannitol in yields of 81 and 74%, respectively. These AA-type monomers were reacted with α, ω-diamines (H2N—(CH2) x –NH2; x = 2–10 and 12) as BB-type monomers in the sense of a polycondensation reaction. The molecular weights of the polyurethanes with pendant hydroxy groups obtained were determined by means of gel permeation chromatography in dimethylacetamide/LiCl and are in the range of 20 × 103 to 87 × 103 with polydispersity indices of ca. 1.6. The polyurethanes show primary and secondary hydroxy groups with a ratio of ca. 15:85. This is a consequence of the different direction of opening of the substituted ethylene carbonate ring which results in structurally isomeric repeating units. The polyurethanes obtained from 2 and diamines with two free hydroxy groups and two protected hydroxy groups in the repeating unit are semicrystalline materials with melting points between 160 and 190°C and glass transition temperatures of 64 to 79°C. The polyurethanes derived from 1 and diamines with four free hydroxy groups in the repeating unit show glass transition temperatures of 50 to 70°C; no melting transition is observed before decomposition starts at ca. 200°C. Polymer analogous esterification reactions were successfully performed with acyl chlorides; the properties of the acylated polyurethanes differ from those of the starting polymers and depend on the acyl chloride used.
Preparation of N‐(4‐Methylpentane‐2‐yl)‐N′‐[2‐(2‐phenylpropane‐2‐yl)]‐benzene‐1,4‐diamine

Abstract Synthesis of N‐(4‐methylpentane‐2‐yl)‐N′‐[2‐(2‐phenylpropane‐2‐yl)]‐benzene1,4‐diamine in four steps starting from methyl 2‐bromobenzoate is described. Chromatographically homogeneous product was prepared in 25% overall yield.
Longitudinal and Transverse Dispersion in Porous Media

In the present work, we have analysed the experimental data presented in literature to characterize dispersion in porous media, at different dispersion regimes. The vast amount of data obtained by our group, together with the extensive data available from other sources, mostly for air and water at room temperature, provide a very detailed representation of the functions PeT ¼ f1 (Pem, Sc) and PeL ¼ f2 (Pem, Sc). Empirical correlations are presented for the predic- tion of the dispersion coefficients (DT and DL) over the entire range of practical values of Schmidt number and Peclet number. The simple mathematical expressions represent the data available, in literature, with good accuracy and they are shown to be a significant improvement over previous correlations.
Synthesis of Hexagonal‐Phase NaYF4:Yb,Er and NaYF4:Yb,Tm Nanocrystals with Efficient Up‐Conversion Fluorescence

IR‐to‐visible up‐conversion fluorescent nanocrystals of hexagonal‐phase NaYF4:20 %Yb,2 %Er and NaYF4:20 %Yb,2 %Tm have been synthesized by decomposition of multiprecursors of CF3COONa, (CF3COO)3Y, (CF3COO)3Yb, and (CF3COO)3Er/(CF3COO)3Tm in oleylamine at 330 °C. The average particle size is 10.5 ± 0.7 nm (from random measurements of 200 particles from five transmission electron microscopy images) and 11.1 ± 1.3 nm (from dynamic‐light‐scattering measurements). The up‐conversion fluorescence intensity of the hexagonal nanocrystals in this work is much higher than that of other cubic‐phase NaYF4:Yb,Er nanocrystals, including the ones in this work (by a factor of 7.5). Mechanisms for nucleation and growth of the hexagonal‐phase nanoparticles are proposed. These nanocrystals are easily dispersed in organic solvents, producing a transparent colloidal solution. The hydrophobic surfaces of the particles are made hydrophilic using a bipolar surfactant. These nanoparticles and their dispersions in various media have potential applications in optical nanodevices and bioprobes.
A density‐matrix divide‐and‐conquer approach for electronic structure calculations of large molecules

A density matrix divide‐and‐conquer method is proposed for electronic structure calculation of large molecules. It is based on partition of density matrix and thus applicable to both density‐functional and Hartree–Fock method. Compared to the original formulation with electron density, the present method is more efficient and as accurate.