Miracle-dz/UniFAR-FTUs huggingface dataset:
Pressure-Induced Phase Transitions of Proton-Ordered Ices at the Low Temperature Limit

The Gibbs free energies of proton-ordered ices were estimated by molecular dynamics simulations. The ordered structures were obtained using NTV ensemble molecular dynamics of cells with small numbers of molecules, where the cut off distance for short range interaction was 1.4×10-9 m. The internal energy and volume were obtained by NTp molecular dynamics simulations at T = 1 K for each type of ice, where the cut off distance for short range interaction was half of the unit cell and the Ewald method was used to determine coulombic interaction. The infinite number limits in the internal energies of each ice type at T = 1 K were estimated. The enthalpy temperature dependence was calculated and the low temperature limit was estimated to obtain the Gibbs free energy at low temperatures. Phase transition pressures obtained were satisfactory when compared with the experimental results, at least qualitatively.
Application of the local Markov approximation method for the analysis of information processes processing algorithms with unknown discontinuous parameters under violation of the consistency property of their estimates

We considered the local Markov approximation method for the definition of the precision characteristics of statistical analysis algorithms of information processes 6268 O. V. Chernoyarov et al. under inconsistent estimate of their unknown discontinuous parameters and in the presence of Gaussian distortions. By two visual examples we illustrated the use of the stated approach in practical applications for the analysis of operating efficiency of detectors and measurers of the quasi-deterministic and random signals.
Characterization of the Residence Time Distribution in Spray Dryers

Abstract In this work it is presented a study on the residence time distribution (RTD) of particles in a co-current pilot-plant spray dryer operated with a rotary atomization system. A nuclear technique is applied to investigate the RTD responses of spray dryers. The methodology is based on the injection of a radioisotope tracer in the feed stream followed by the monitoring of its concentration at the outlet stream. The experiments were performed during the drying of aqueous suspensions of gadolinium oxide. The RTD responses obtained experimentally presented good reproducibility, indicating that the technique applied is well suited to investigating fluid-dynamics of spray dryers. In addition to the experimental investigation, a mathematical model was used to describe the RTD experimental curves.
Changes of Micronutrients, Dry Weight, and Chlorophyll Contents in Strawberry Plants Under Salt Stress Conditions

Abstract Various concentrations of NaCl (0, 500, 1000, and 2000 mg/L) were applied to plants of the “Camarosa” and “Tioga” strawberry varieties for 10 weeks. At the end of the experiment, it was determined that the leaf dry weight increased especially at 500 and 1000 mg/L NaCl treatments when compared to control treatment. However, salt applications did not change total chlorophyll content. With the salt applications, iron (Fe) and manganese (Mn) content increased, while copper (Cu) content did not change in the aerial part of plants in both varieties. On the other hand, zinc (Zn) content increased in the “Tioga” strawberry variety. In the root part of plants, Fe, Zn, Mn and contents did not change according to salt applications in both strawberry varieties. However, 2000 mg/L NaCl of salt applications increased Cu content in the “Camarosa” strawberry variety significantly. *This study is part of the Ph.D. thesis project supported by Uludag University Research Foundation as project no. 2000/24.
Poly(vinyl chloride) (PVC) Coated Idea Revisited: Influence of Carbonization Procedures on PVC-Coated Natural Graphite as Anode Materials for Lithium Ion Batteries

[Zhang, Hong-Li; Li, Feng; Liu, Chang; Cheng, Hui-Ming] Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Peoples R China. ;Cheng, HM (reprint author), Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, 72 Wenhua Rd, Shenyang 110016, Peoples R China;cheng@imr.ac. cn
The use of liquid chromatography in the study of cadmium speciation in soil solutions from polluted soils

Summary Chromatographic methods were used in an attempt to identify the various species of cadmium in soil solution. Exclusion and reverse-phase chromatography using HPLC showed that cadmium existed in the form of low-molecular weight, highly polar species. Ion-exchange chromatography was used to divide soil solution cadmium into cationic, anionic and neutral species. Cadmium was found to be mainly in the form of inorganic cationic species, including the free ionic form, Cd2+, and some as neutral species, possibly organic as well as inorganic, especially in soils of higher pH. Anionic species were relatively unimportant. These results showed general agreement with those of other authors using computer models to predict cadmium speciation in soil solution.
A New Method for Estimating the EFV Distillation Curve

Abstract This work presents a new method to estimate the equilibrium flash vaporization (EFV) distillation curve from standard laboratory analytical assay procedures. In this method, experimental data are utilized by a chemical process simulator to obtain the EFV curve. Any simulator able to model petroleum can be used for this task. To evaluate the performance of the proposed method, several types of petroleum were analyzed experimentally in this work. The obtained curves were compared with those produced by other methods showing a good match. The main advantage of the proposed method is its non-dependence on experimental data.
Corrigendum: Fabrication of polymeric nanoparticles of poly(ethylene‐co‐vinyl acetate) coated with chitosan for pulmonary delivery of carvedilol

Carvedilol is a drug with low oral bioavailability due to its high first-pass metabolism. The purpose of the present study was to prepare a mucoadhesive dry powder inhaler of this drug loaded in poly(ethylene-co-vinyl acetate)(PEVA) nanoparticles for pulmonary delivery. PEVA nanoparticles were prepared by an O/W solvent evaporation method and coated with different concentrations of chitosan as a mucoadhesive polymer. Encapsulation efficiency, particle size, zeta potential, release efficiency, and mucoadhesive properties of the different formulations were evaluated on mucin substrate. The optimized formulation of nanoparticles was spray dried using lactose and mannitol as carrier powders. The flowability of the obtained powders was checked by Carr's Index and Hausner ratio and the in vitro deposition of the aerosolized drug was investigated using a Next Generation Impactor. Increasing in the particle size and zeta potential of nanoparticles confirmed the settling of the chitosan coating layer on the surface of nanoparticles. The in vitro drug release from coated nanoparticles decreased with increasing of chitosan concentration. Mucoadhesive property of chitosan-coated PEVA nanoparticles was higher than noncoated ones. Spray-dried powders had different aerosilization behavior. Mannitol-based formulation was found to have low density, better flow ability, smaller aerodynamic diameter (daer) and higher fine powder fraction. The results of the present study allow concluding that mannitol spray dried, mucoadhesive nanoparticles of PEVA are suitable inhaler powder for pulmonary delivery of carvedilol. © 2013 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2014, 131, 39694.
Effects of Zinc and Nitrogen on Growth, Yield, and Nutrient Composition of Spinach Grown in Calcareous Soil

A greenhouse pot experiment was performed to determine the interactive effects of zinc (Zn) and nitrogen (N) application on growth, yield, and nutrient status in spinach. Two rates of Zn (150 and 500 mg Zn kg−1 dry soil) and five rates of N (0, 0.10, 0.20, 0.30, and 0.40 g N kg−1 dry soil) were arranged in a randomized complete block design with four replications. Phosphorus and K were applied at the rate of 0.20 g kg−1 dry soil in all treatment combinations. Main soil properties, concentrations of total and available Zn and N in soil, plant growth, yield, and nutrient status in shoots and roots were determined. The results showed that the greatest yields were achieved with the treatment combination of 150 mg Zn kg−1 and 0.20 g N kg−1. Nitrogen application had significant and positive effects on height and fresh- and dry-matter accumulation in spinach, whereas Zn application did not have significant influence. Soil total N concentration was significantly increased by the greatest N rate (0.40 g N kg−1) compared to other treatments, whereas that of leaves was not affected. Both nitrate levels in soil and leaves were significantly and positively affected by N application; however, they did not reach high levels. Although diethylenetriaminepentaacetic acid (DTPA)–extracted Zn was not significantly affected by applied N, total Zn concentration was significantly enhanced by the lower rate of N (0.10 g kg−1) in comparison to the control.
Hydrothermal synthesis of hydroxyapatite from octacalcium phosphate: Effect of hydrothermal temperature

Hydroxyapatite (HA) was synthesized by the hydrothermal treatment of octacalcium phosphate (OCP). Powder of OCP was hydrothermally treated with distilled water at 120–240°C for 3–24 h. Only diffraction lines assigned to HA were detected by X-ray diffraction (XRD) even after the treatment at 120°C for 3 h. The crystallinity of the formed HA increased with increasing the treatment temperature and period. Plate-shaped particles were split into small strip-shaped particles by the hydrothermal treatment and this phenomenon was obvious when the treatmen t temperature was high and the period was long. However, the plate-shape morphology was remained when OCP was transformed to HA at 120°C for 3 h. The hydrothermal treatment of OCP is useful to synthesize the plate-shaped HA particles in a short period.
Laser spectroscopy of the Ã 2Π–X̃ 2Σ+ transition of SrOH: Deperturbation analysis of K‐resonance in the v2=1 level of the Ã 2Π state

Doppler limited laser excitation and sub‐Doppler intermodulated fluorescence spectra of the (010)κ 2Σ(−), μ 2Σ(+), 2Δ3/2←(000)2Σ+ and (010)2Δ5/2←(010)2Π subbands of the A 2Π–X 2Σ+ system of SrOH have been recorded and rotationally analyzed. A strong perturbation due to a K‐resonance crossing of the μ 2Σ(+) and 2Δ3/2 vibronic components is observed. All measured line positions have been included in a complete deperturbation analysis of the v2=1 level of the A 2Π state that takes account explicitly of Renner–Teller, spin–orbit, Λ‐type doubling, and l‐type doubling interactions. The results include the first reliable estimate of the Renner–Teller parameter for SrOH (e=−0.0791). Dispersed fluorescence from the A 2Π state has been recorded using a digitally interfaced scanning monochromator. Strong intensity interference effects in the fluorescence from the A(010) and A(000)2Π3/2 levels are observed and give rise to branches with anomalous intensities or branches that are entirely absent.
Use of a watershed model to characterize the fate and transport of fluometuron, a soil-applied cotton herbicide, in surface water

The Soil and Water Assessment Tool (SWAT) was used to characterize the fate and transport of fluometuron (a herbicide used on cotton) in the Bogue Phalia Basin in northwestern Mississippi, USA. SWAT is a basin-scale watershed model, able to simulate hydrological, chemical, and sediment transport processes. After adjustments to a few parameters (specifically the SURLAG variable, the runoff curve number, Manning's N for overland flow, soil available water capacity, and the base-flow alpha factor) the SWAT model fit the observed streamflow well (the Coefficient of Efficiency and R 2 were greater than 60). The results from comparing observed fluometuron concentrations with simulated concentrations were reasonable. The simulated concentrations (which were daily averages) followed the pattern of observed concentrations (instantaneous values) closely, but could be off in magnitude at times. Further calibration might have improved the fit, but given the uncertainties in the input data, it was not clear that any improvement would be due to a better understanding of the input variables.
Tripropylarsane Complexes of Palladium(II) and Platinum(II) — Syntheses, Spectroscopy, and Structures

Several palladium(II) and platinum(II) complexes of tripropylarsanes (AsR3; R = Pr, iPr) with the formulae, [MCl2(AsR3)2], [M2Cl2(μ-Cl)2(AsR3)2], [Pd2Me2(μ-Cl)2(AsR3)2], [Pd2X2(μ-Pz)2(AsR3)2] (X = Cl or Me, Pz = pyrazolate), [Pd2Cl2(μ-Y)2(AsR3)2] (Y = OAc or SPh), [MCl(S2CNEt2)(AsR3)] and [PdCp(Cl)(AsiPr3)] (M = Pd or Pt) have been prepared. All the complexes have been characterised by elemental analyses, IR and 1H NMR spectroscopy. The stereochemistry of the complexes has been deduced from the spectroscopic data. The structures of [Pd2Me2(μ-X)2(AsiPr3)2] (X = Cl or Pz) have been established by single crystal X-ray diffraction analyses. Both of the complexes have sym-trans configuration. Strong trans influence of the methyl group is reflected on the Pd—X bond distances. Tripropylarsan-Komplexe von Palladium(II) und Platin(II) — Synthesen, Spektroskopie und Strukturen Eine Reihe von Komplexen des Palladium(II) und Platin(II) mit den Tripropylarsanen AsR3 (R = Pr, iPr) in den Zusammensetzungen [MCl2(AsR3)2], [M2Cl2(μ-Cl)2(AsR3)2], [Pd2Me2(μ-Cl)2(AsR3)2], [Pd2X2(μ-Pz)2(AsR3)2] (X = Cl oder Me, Pz = Pyrazolat), [Pd2Cl2(μ-Y)2(AsR3)2] (Y = OAc oder SPh), [MCl(S2CNEt2)(AsR3)] und [PdCp(Cl)(AsiPr3)] (M = Pd oder Pt) wurde hergestellt und elementaranalytisch sowie IR- und 1H-NMR-spektroskopisch charakterisiert. Die Stereochemie der Komplexe konnte den spektroskopischen Daten entnommen werden. Die Strukturen von [Pd2Me2(μ-X)2(AsiPr3)2] (X = Cl oder Pz) wurden kristallstrukturanalytisch bestimmt. Beide Komplexe weisen eine sym-trans-Konfiguration auf. Der starke trans-Einflus der Methylgruppen spiegelt sich in den Pd-X-Bindungslangen wider.
Electronic structure of neutral tryptophan radicals in ribonucleotide reductase studied by EPR and ENDOR spectroscopy

Two different tryptophan radicals (Wa• and Wb•) with lifetimes of several minutes at room temperature are formed during the reconstitution of the diiron center in the Escherichia coli ribonucleotide reductase mutant protein R2 Y122F. Detailed hyperfine parameters are for the first time determined for protein-linked oxidized neutral tryptophan radicals. Wa• is freeze-trapped and investigated by EPR and ENDOR in protonated and selectively deuterated proteins at 20 K. Two hyperfine couplings from the β-methylene protons, hyperfine tensors of two α-protons, and the complete nitrogen hyperfine tensor are determined. Based on the absence of a large hyperfine coupling from the N−H proton, which would be expected for a cation radical, and on comparison of the experimental data with theoretical spin densities from density functional calculations, Wa• is assigned to an oxidized neutral tryptophan radical. A small anisotropic hyperfine coupling detected in selectively deuterated Wa• is tentatively assigned to a prot.
Morphology and Rheology of SIS and SEPS Triblock Copolymers in the Presence of a Midblock-Selective Solvent

While numerous fundamental studies have sought to elucidate the effect of a parent homopolymer on the morphological characteristics and mechanical properties of microphase-ordered block copolymer blends, few comparable efforts have extended such studies to concentrated copolymer solutions in the presence of a low-molar-mass block-selective solvent. In this work, we investigate the microstructures that form in blends of a poly(styrene-block-isoprene-block-styrene) (SIS) triblock copolymer with a midblock-selective aliphatic mineral oil. To discern the influence of midblock/oil compatibility on blend morphology and properties, identical blends with a poly[styrene-block-(ethylene-alt-propylene)-block-styrene] (SEPS) copolymer, the hydrogenated variant of the SIS copolymer, have likewise been examined. The saturated midblock of the SEPS copolymer is responsible for the observed shifts in morphology stability limits and higher dynamic elastic shear moduli relative to the SIS analogue. These results reveal that.
(18‐Crown‐6)potassium chloro­chromate

The crystal structure of the title compound, (1,4,7,10,13,16-hexaoxacyclo­octadecane-κ6O)potassium chloro­chromate(VI), [K(C12H24O6)][CrClO3], contains a K+ cation, complexed with one crown ether molecule, and a chloro­chromate anion. The cation is located within the mean plane of the ether O atoms, approximately in the centre of the macrocyclic cavity, and bonded to them with K—O distances in the range 2.785 (5)–2.836 (5) A. In the crystal structure, polymeric chains of the type K+–CrO{}_{3}^{\,- }–K+ are formed.
Low-Temperature Annealing Combined with Laser Crystallization for Polycrystalline Silicon TFTs on Polymeric Substrate

The formation of polycrystalline Si layers on flexible plastic substrates, through plasma enhanced chemical vapor deposition and excimer laser annealing, is investigated. Combining low-temperature (300°C) annealing with laser dehydrogenation/crystallization produces good-quality polycrystalline silicon with a reduced shot density. By using optimal crystallization conditions it is possible to achieve a superlateral growth crystallization regime, with a grain size up to 1 μm, and void-free material, as confirmed by the presented structural analysis. The beneficial effect of the low-temperature thermal annealing has been related to the removal of nonbound hydrogen, as supported by the elastic recoil detection analysis and IR analysis of the samples. To validate the process, we fabricated non-self-aligned polysilicon thin-film transistors (TFTs) directly on spin-coated polyimide substrates, with a maximum processing temperature of 300°C and with a relatively low shot density ( 10 6 , a field-effect mobility up to 65 cm 2 /V s, and a threshold voltage of 7 V. These results confirmed that the developed crystallization process is suitable to fabricate polysilicon TFTs on polymeric substrates, allowing an increased process throughput.
Basicities of Aquo + Alcoholic (Mono-ol) mixtures

Gibbs energies of transfer of H+ ion [ΔG0t(w→s)(H+)] from water (w) to different aquo + alcoholic mixtures (s) were calculated using no extrathermodynamic assumptions. ΔG0t(w→s)(H+) values with and without interactions are given. ΔG0t(w→s)(H+) values (without interaction terms) compare well with the selected values of ΔG0t(w→s)(H+) in different aquo + alcoholic mixtures recommended by Marcus from compilations of data reported by various workers using different extrathermodynamic assumptions. Suitable conversion was made to bring the data into the range of the TATB scale. ΔG0t(w→s)(H+) values in binary mixtures (without interaction terms) are lower and qualitatively to some extent close to the values reported in the literature at least at low percentages. The results show that ΔG0solv(H+) and ΔG0t(w→s)(H+) values are increasingly positive i.e. less basic as the mass% of organic solvents increases and the sequence of basicities are in the order i.e. the organic solvent and solvent mixtures are less basic than water contrary to the prevalent conceptions. The main factor appears to be the number of O-atoms with lone-pair of electrons responsible for H+ acceptance, H-bonding and other structural modifications of the solvent mixtures. Obviously, the lower the molar mass of the organic solvent, the greater will be the basicity of the solvent and solvent mixtures.
Effect of Supports on the Properties of Co-Mo Nitride Catalysts for Ammonia Decomposition

Supported Co–Mo nitride catalysts have been synthesized by incipient-wetness impregnation method and temperature-programmed reaction in N2-H2 mixed gases. The effect of support types, namely carbon nanotubes(CNTs), active carbon(AC), 5A zeolite and Al2O3 on the properties of the prepared catalysts for ammonia decomposition has been investigated by XRD, H2–TPR and SEM techniques. The results showed that CNTs was the optimum support for Co–Mo nitride catalyst. At 550 , NH3 conversions over CoMoNx/AC, CoMoNx/Al2O3 and CoMoNx/5A Zeolite catalysts were only 14.7%, 65.4% and 68.7%, respectively, while NH3 conversion over CoMoNx/CNTs catalyst was up to 84.4%. XRD and H2–TPR results indicated that the active species consist of CoMoO4, MoO3, γ-Mo2N and Co3Mo3N crystallites, which can be reduced at elevated temperatures at H2 atmosphere. The SEM characterization demonstrated that Co-Mo nitrides particles disperse uniformly on the CNTs.
Thermal Analytical Characteristics by TGA-DTA-DSC Analysis of Carica papaya Leaves from Kachchh

An experimental study on Carica papaya leaves was carried out in Thermo gravimetric analyzer (TGA), Differential Thermal Analyzer (DTA) and Differential Scanning Calorimetric (DSC) analyzer to investigate the effects of reaction atmosphere on thermal chemical characteristics. Experimental results show that In DSC curve, Endothermic peak at 101 °C is attributed to dehydration/Water loss from surface and pores of the powder sample. Step at 215 °C is associated with second order phase transition such as Glass Transition and it should be further confirmed in second heating (During heat- cool- heat cycle). Endothermic peak at 336 °C is associated protease thermal decomposition /Beta Cyclodextrin breakdown. In the TGA Curve, The initial 4 % weight loss is due to water loss from surface/pores of powder sample. Second weight loss between 200-450 °C is associated to degradation of cellulose and hemicellulose.
Study of Separation and Extraction Conditions for Five Neuroleptic Drugs by an LLE-HPLC-DAD Method in Human Plasma

Abstract Separation and extraction conditions for four atypical neuroleptics (clozapine, N-desmethylclozapine (active metabolite of clozapine), olanzapine, and quetiapine) and one classical neuroleptic (perazine) in human plasma have been studied. Reverse phase chromatography (RP-18) with the mobile phase consisted of: A. aq. orthophosphoric acid with addition of N,N,N′,N′-tetramethylethylendiamine (TEMED), pH = 5.0, and B. acetonitrile, in gradient flow, was selected. As the optimal liquid-liquid extraction conditions, sample pH = 11.6, extraction system, ethyl acetate/n-hexane/isopropanol (16:3:1, v/v/v), and back extraction into 0.01% orthophosphoric acid were chosen.
Effect of electrolyte components on electrochemical generation and disinfection efficiency of active chlorine

Electrochemical generation of active chlorine (AC) from chloride bearing electrolytes of different constituents and different initial pH values has been studied in this paper. The research involved three stages. In the first stage, sodium chloride electrolytes were used, and the effect of electrolyte concentration and pH value on AC generation rate was studied. The second stage involved the combined effect of adding calcium chloride and sodium fluoride to the electrolyte on AC current efficiency. The disinfection efficiency of the generated AC from electrolytes of different constituents was investigated in the final stage. Use of electrolytes of low initial pH value and with low concentrations (less than 25 mg/L) decreased the generation rate of AC. Adding calcium chloride to the electrolyte in ratios up to 25% increased both disinfection and current efficiencies of AC. However, adding sodium fluoride to the electrolyte in concentrations up to 1 g/L did not affect AC current efficiency, which means that w.