Miracle-dz/UniFAR-FTUs huggingface dataset:
Ti2MnZ (Z=Al, Ga, In) compounds: Nearly spin gapless semiconductors

Ti2MnZ (Z=Al, Ga, In) compounds with CuHg2Ti-type structure are predicted to have the different width of band gap in two spin channels and exhibit a nearly spin gapless semiconductivity. There are different origins of the band gap in spin-up and spin-down channels. The width of the band gap can be adjusted by changing the lattice parameter or doping congeners. These compounds are completely-compensated ferrimagnets with a zero magnetic moment.
Dense spectral beam combining with volume Bragg gratings in photo-thermo-refractive glass

En utilisant la combinaison spectrale de faisceaux, des faisceaux provenant de plusieurs lasers operant a des longueurs d'onde differentes sont combines en un seul faisceau avec une divergence proche de la limite de diffraction. Cette these presente des resultats experimentaux de combinaison spectrale de faisceaux avec une grande densite spectrale dans deux regions spectrales d'interet (1064 et 1550 nm). Un systeme laser avec une puissance de sortie de l'ordre du kW et une divergence du faisceau combine proche de la limite de diffraction est demontre. Le systeme combine cinq fibres lasers dopees Ytterbium polarisees de facon aleatoire avec une separation spectrale de 0.5 nm en utilisant des reseaux de Bragg volumiques reflechissants presentant une largeur spectrale etroite et une efficacite de combinaison absolue superieure a 90%. La projection d'un tel systeme pour des puissances de sortie de l'ordre de 100 kW est discutee.
Assessment of non-essential heavy metals in ready- to-eat chicken meat products of Chennai city

A study was undertaken to analyse the non-essential heavy metals viz. aluminium, arsenic, cadmium, chromium, mercury and lead in commercially available Ready-To-Eat chicken meat products (chicken 65, chilly chicken, grilled chicken and tandoori chicken) collected from street food outlets at different regions of Chennai city. Totally 288 samples (72 samples for each product) were collected and analysed using inductively coupled plasma-optical emission spectrometry (ICP-OES). Results revealed that, among the three regions southern region had higher concentration of cadmium (2.21±0.65 ppm), chromium (2.82±1.58 ppm) and lead (4.00±2.07 ppm) whereas aluminium (12.30±2.99) and arsenic (0.38±0.18) were noticed in central region. Higher mercury (0.12±0.10) was noticed in northern region. Among the products grilled chicken samples had higher concentrations of aluminium, arsenic, and lead. Based on the results it was concluded that, heavy metals like arsenic and mercury in ready-to-eat chicken meat products were within the limits of prescribed standard whereas aluminium, cadmium, chromium, and lead were slightly higher than the permissible limits set by different regulatory agencies for meat and meat products. The reason for these higher values may be due to the ingredients, cooking methods and cooking utensils used for the preparation of chicken meat products and also the extraneous contaminants.
Volatile compounds in apricot, plum, and their interspecific hybrids

The volatile components of fresh, tree-ripened apricots (Prunus armeniaca L.), plums (Prunus salicina Lindl.), and their interspecific hybrids were isolated by simultaneous distillation extraction and analyzed by gas chromatography-mass spectrometry. The study of the aromatic profiles of the parents (apricot and plum) and the progenies (plum×apricot) demonstrated that the progeny retained the ability to produce volatile compounds typical of the parents and that components important to the aromas and flavors of the parents were produced at high levels
The effect of radiation damage on local structure in the crystalline fraction of ZrSiO4: Investigating the 29Si NMR response to pressure in zircon and reidite

Abstract Periodic density functional theory (DFT) was used to calculate the structure of zircon (ZrSiO4) and reidite (scheelite polymorph of ZrSiO4) at pressures from 0-41 GPa. Subsequently, the 29Si nuclear magnetic resonance (NMR) chemical shifts at each pressure were determined using the GIPAW method. The results show that in both zircon and reidite the chemical shifts become more negative with increasing pressure. The chemical shift of reidite is predicted by calculation to be -91.8 ppm and measured as -91.1 ppm. The results are used to interpret the previously observed systematic decrease in 29Si NMR chemical shifts (increasingly negative) in the crystalline fraction of radiation-damaged zircon with increasing α-dose. The original hypothesis that strain induced by the compression of the crystal by internal regions of damaged, amorphized material at high pressure was the origin of the shifts was disproved. An alternative source of internal pressure in the radiationdamaged crystals linked to “‘stuffing” of the lattice with interstitial O or He atoms is proposed.
Simulation study of discotic molecules in the vicinity of the isotropic–liquid crystal transition

The equilibrium and microscopic properties of systems of discotic molecules have been investigated with Monte Carlo (MC) simulations. The study focuses on the behaviour of the fluid in the isotropic phase in the vicinity of the first liquid crystal transition, which involves either a nematic or a columnar phase. The molecules are modelled by rigid oblate spherocylinders with various types of interaction potentials. Molecular thickness/diameter ratios within L/D = 0.1–0.5 are considered. The MC equations of state are compared with theoretical predictions for hard convex bodies, based on molecular shape and virial expansions. A good agreement is found for the hard spherocylinder system, although discrepancies arise for L/D < 0.4 at sufficiently large packing fraction. Particular efforts are also devoted to characterising the formation of domains of stacked molecules in the isotropic phase for the different repulsive and attractive interaction models.
Comparison of Different Global Combustion Mechanisms Under Hot and Diluted Oxidation Conditions

Moderate and intensive low-oxygen dilution (MILD) combustion is a new combustion technology. It features as combustion under a hot and diluted oxidation condition. The objective of this article is to optimize global mechanisms for predicting the major species concentration of CH4 combustion under MILD condition. For this purpose, six different global combustion mechanisms, including the four-step mechanism of Jones and Lindstedt (1988), the two-step mechanism of Westbrook and Dryer (1981), and several modified versions of them, were investigated. Reference calculations were also conducted with detailed chemical kinetic mechanism GRI-Mech 3.0. The interaction between turbulence and chemistry was modeled by eddy dissipation concept (EDC). All of these global mechanisms are validated first by a fictitious plug flow reactor and then by a non-premixed turbulent jet flame of a H2/CH4 fuel mixture (Dally et al., 2002). The results show that modified the Westbrook and Dryer mechanism (WD4), which includes both CO oxidation rate and H2 oxidation rate modification, shows the best agreement with experiment.
EFFECT OF DATE OF APPLICATION ON THE FATE OF 15N-LABELLED UREA AND POTASSIUM NITRATE

Previous work in north-central Alberta showed large losses of fall-applied 15N-labelled N fertilizers over the winter, but determination was not made for the summer season. The objective of the present study was to discover the amount of 15N loss during both the non-cropped winter season and during the following cropped season. Field experiments were conducted at two sites with 15N-labelled urea and potassium nitrate (KNO3) applied in early October, late October, late winter and in the spring. The 15N-labelled fertilizers at 50 kg N ha−1 were incorporated into the soil. Plots were sown to barley in spring and harvested when mature. Recovery of 15N in soil samples taken before sowing in spring indicated over-winter N losses from October-applied N at both locations and especially with KNO3. At the Breton site spring recovery of 15N in soil from the October application was 69% with urea and only 30% with KNO3. The mechanism of N loss was primarily denitrification. The amount of 15N immobilized in the soil wa.
Denitrification with biogas as external carbon source.

Denitrification with biogas consisting of approximately 60% methane was tested over one year in three types of lab-scale reactors. Denitrification of sanitary landfill leachate with biogas as a sole carbon source was found to be possible. Denitrification rates from 60 mg NO3–N/l. d with an activated sludge reactor, 150 mg NO3–N/l. d with a trickling filter and 550 mg NO3–N/l.d with a fluidized bed reactor were obtained. The oxygen concentration played a significant role in process optimization. Not only high concentrations of oxygen in the liquid medium but also low oxygen concentrations in the aeration gas inhibited denitrification.
Strain relaxation and dislocation filtering in metamorphic high electron mobility transistor structures grown on GaAs substrates

Plastic relaxation in metamorphic high electron mobility transistor (MHEMT) structures was investigated by x-ray reciprocal mapping and high-resolution transmission electron microscopy (HRTEM). X-ray data indicates that In(Ga)AlAs M buffers with a linearly graded buffer and an inverse step are completely strain compensated at the buffer-active area interface. HRTEM shows reduction of dislocation density from 109 to 106 cm−2 through the M buffer. Optimized MHEMT structures were found to exhibit low rms roughness of around 2 nm and excellent electrical transport properties. MHEMT devices with 0.15 μm gates were fabricated with a transconductance of 710 mS/mm, maximum current of 500 mA/mm, and gate–drain breakdown of 6.6 V. A maximum ft value of 118 GHz and a maximum rf gain of 18 dB at 10 GHz were measured at a drain current of 200 mA/mm.
Nematic and Smectic a Phases in Ortho-Hydroxy-Para-Hexadecanoyloxbenzylidene-Para-Substituted Anilines

Four Schiff base esters containing the different substituents of R=CN, OH, SH, and NO2 were synthesized, and the physical characterization was carried out along with spectroscopic techniques (FT-IR and NMR). Thermal properties were analyzed by using differential scanning calometry (DSC), and their liquid crystal textures were observed under polarized optical microscope. All compounds thus obtained exhibit mesomorphic properties of which the alignment of molecules are inclined to either nematic, N (R=SH), or smectic, SmA (for R=CN, OH, and NO2). The unidentifiable subphases in crystal region were recorded in all compounds except that with R=OH. The presence of a lateral hydroxyl group has been claimed to contribute to the enhanced molecular ordering, leading to a higher clearing temperature.
MODELING OF AN INDUSTRIAL WIPED FILM POLY(ETHYLENE TEREPHTHALATE) REACTOR

An improved two-phase model has been developed for a wiped film (third stage) polyester reactor. The model accounts for all the important main and side reactions and incorporates the effect of vaporization of four low molecular weight volatile species. Industrial data under three different operating conditions are used to obtain best-fit (tuned) values of the model parameters. When these values are used unchanged in the model, the latter predicts industrial operation under a fourth set of operating condition. This indicates that the ‘tuned’ model accounts for all the physico-chemical phenomena present in the reactor. A sensitivity study reveals the importance of some parameters and suggests that these should be determined experimentally using more basic experimental studies rather than by tuning industrial data wherein several additional physical phenomena are present.
Thermodynamic study on the sublimation of succinic acid and of methyl- and dimethyl-substituted succinic and glutaric acids

Abstract The Knudsen mass-loss effusion technique was used to measure the vapour pressures at different temperatures of the following crystalline dicarboxylic acids: succinic acid, between T = 360.11 K and T = 375.14 K; methylsuccinic acid, between T = 343.12 K and T = 360.11 K; 2,2-dimethylsuccinic acid, between T = 350.11 K, and T = 365.11 K; 2-methylglutaric acid, between T = 338.38 K and T = 347.63 K; and 2,2-dimethylglutaric acid between T = 342.18 K and T = 352.66 K. From the temperature dependence of the vapour pressure, the standard molar enthalpies of sublimation were derived by the Clausius–Clapeyron equation and the molar entropies of sublimation at equilibrium pressures were calculated. Using estimated values for the heat capacity differences between the gas and the crystal phases of the studied compounds, the standard, po = 105Pa, molar enthalpies, entropies and Gibbs energies of sublimation at T = 298.15 K, were derived:
Evaluation of the use of the purine derivative: creatinine ratio in spot urine and plasma samples as an index of microbial protein supply in ruminants: studies in sheep

SUMMARY In ruminants, the urinary excretion of purine derivatives (PD) reflects the absorption of microbial purines and can be used as an index of microbial protein supply. The objective of this study, carried out in Aberdeen, 1992, was to examine whether PD concentrations in spot urine or plasma samples vary diurnally during a given feeding regime and if they reflect differences in daily PD excretion induced by varying feed intake. Sixteen sheep were offered ad libitum one of four diets (fresh weight basis, the rest of each diet being minerals and vitamins): (1) 99·9% lucerne (pelleted); (2) 50% hay, 30% barley, 9% fishmeal and 10% molasses; (3) 72% straw, 7% molasses and 20% molassed sugarbeet pulp; and (4) 97% barley. Measurements were made for 1 week after a 2-week adaptation period. Urine was collected daily on days 1–4 and hourly on days 5–7. Hourly urine collection was achieved using a fraction collector. Plasma samples were collected hourly from 09·00 to 17·00 h on day 4. Feed intake varied considerably (347–1718 g DM/day) between diets and between animals. Daily excretion of PD (7·1–22·6 mmol/day) was linearly related to DM intake (r = 0·85, n = 16), and so was the microbial N supply (3·9–19·5 g N/day) estimated from daily PD excretion (r = 0·87). In hourly urine samples, the ratio of PD:creatinine concentrations showed no significant difference between sampling times, and was linearlycorrelated with the daily PD excretion (r = 0·92). Similarly, plasma PD concentration also showed little diurnal fluctuation. Glomerular filtration rate (GFR) increased with feed intake. Plasma PD was not well correlated with daily PD excretion in urine (r = 0·57). The tubular load of PD (plasma PD × GFR) was better correlated with the daily excretion (r = 0·80). It appears that when sheep are fed ad libitum, PD in spot urine may provide a practical indicator of microbial protein supply status.
A density functional study of chemical, magnetic and thermodynamic properties of small palladium clusters

Structural, chemical, magnetic and thermodynamic properties of palladium clusters Pdn with n = 2–11 are studied using density functional methods. The average bond length, entropy, enthalpy and polarisability are observed to increase as the cluster grows in size. The binding energy per atom also increases with cluster size. Stability function and atom addition energy change predict that Pd4, Pd6 and Pd9 are relatively more stable than their neighbouring clusters. Electron affinity, electronegativity and electrophilicity values suggest that larger clusters have stronger tendency to accept electrons, thereby supporting the relative stability of Pd4 and Pd6. Chemical hardness is also seen to decrease with cluster size, which suggests that large clusters are more prone to changes in their electronic structure. The magnetic properties of these clusters are reported.
Intrinsic femtosecond charge generation dynamics in single crystal CH3NH3PbI3

Hybrid metal–organic perovskite solar cells have astounded the solar cell community with their rapid rise in efficiency while maintaining low-cost fabrication. The intrinsic material photophysics related to the generation of free charges, their dynamics and efficiency, however, remains to be understood. As fabrication techniques improve, larger crystal grain sizes have been shown to be a critical factor for improving both the optical and transport properties of the hybrid metal halide perovskites. In this work, we use pulses of multi-THz frequency light in the ultra-broadband 1–30 THz (4–125 meV) range to observe the ac conductivity in large single crystal CH3NH3PbI3. Our spectra reveal the ultrafast dynamics and efficiencies of free charge creation and extremely high charge carrier mobility as high as 500–800 cm2 V−1 s−1. While quasi-equilibrium analysis of efficiencies through the Saha equation suggests a binding energy on the order of 49 meV, an observed reflectance feature appearing at high pump fluence occurs at 12 meV and is consistent with an orbital transition of the exciton, indicating a much lower Rydberg energy of 17 meV at room temperature. The signature of the exciton is found to vanish on a 1 ps time scale commensurate with the appearance of mobile carriers, consistent with thermal dissociation of the exciton to the continuum in the room temperature tetragonal phase.
A Comparative Study of the Synthesis of Carbon Nanotubes Using Ni and Fe as Catalyst

The effect of Fe and Ni catalysts on the synthesis of carbon nanotubes (CNTs) using atmospheric pressure chemical vapor deposition (APCVD) was investigated. Distribution of the catalyst particles over the Si substrate was analyzed by atomic force microscopy (AFM). Characterization by X-ray diffraction analysis (XRD), field emission scanning electron microscopy (FESEM), high-resolution transmission electron microscopy (HRTEM) and Raman spectroscopic measurements over the grown species is reported. The study clearly shows that the catalyst strongly influences morphology and microstructure of the grown CNTs.
Response of sunflower to boron supply at low root zone temperature

Low root temperature has previously been reported to induce boron (B) deficiency in some species but the mechanism is not entirely clear. Using B‐specific resin to buffer B concentrations in solution, we found that decreasing root zone temperature (RZT) from 27 to 12°C for 6 days depressed sunflower (Helianthus annuus L.) dry matter, root length, root to shoot ratio and B uptake. Boron uptake into the shoots was depressed at 12°C RZT to a greater relative extent than dry matter. Furthermore, B partitioning to young leaves decreased with low RZT, particularly at 12°C RZT. The external B requirement for shoot growth increased with low RZT. Leaf functioning was impaired by low B supply as measured by K+ leakage from the youngest mature leaf blade, whereas it was much less affected by RZT, and there was no effect of RZT on B ‐ adequate plants. By contrast, root function was impaired more by low RZT than low B. Therefore, we predict that higher rates of B application will be required for plant growth when soil temperature is below a critical threshold, which for sunflower was about 17°C. Conversely, practices which increase soil temperature above the threshold may also improve plant B nutrition.
Pt and Pd Nanoparticles Immobilized on Amine-Functionalized Zeolite: Excellent Catalysts for Hydrogenation and Heck Reactions

Development of simple and reliable protocols for the immobilization of catalytically active metal nanoparticles is an important aspect of the nanomaterials field. Amine groups bind very strongly to platinum and palladium nanoparticles; therefore, we have attempted to entrap aqueous platinum and palladium nanoparticles on the surface of micron-sized zeolite particles functionalized with amine groups. In this paper, we demonstrate that platinum and palladium nanoparticles bound at high surface coverage on 3-aminopropyltrimethoxysilane (APTS)-functionalized Na−Y zeolites are excellent heterogeneous catalysts for hydrogenation and Heck reactions. The assembly of platinum or palladium nanoparticles on the zeolite surface occurs via an interaction with the amine groups present in APTS leading to a new class of catalyst. The synthesized catalysts were well-characterized by UV−vis, FTIR, TGA, XRD, XPS, and TEM. TEM images of the fresh and used catalysts indeed show that the platinum and palladium nanoparticles su.
Prediction of protein binding sites and hot spots

Protein–protein interactions are involved in the majority of cell processes, and their detailed structural and functional characterization has become one of the most important challenges in current structural biology. The first ideal goal is to determine the structure of the specific complex formed upon interaction of two or more given proteins. However, since this is not always technically possible, the practical approach is often to locate and characterize the protein residues that are involved in the interaction. This can be achieved by experimental means at expense of time and cost, so a growing number of computer tools are becoming available to complement experimental efforts. Reported methods for interface prediction are based on sequence information or on structural data, and make use of a variety of evolutionary, geometrical, and physicochemical parameters. As we show here, computer predictions can achieve a high degree of success, and they are of practical use to guide mutational experiments as well as to explain functional and mechanistic aspects of the interaction. Interestingly, it has been found that typically only a few of the interacting residues contribute significantly to the binding energy. The identification of such hot‐spot residues is important for understanding basic aspects of protein association. In addition, these residues have received recent attention as possible targets for drug design, so several computer methods have been developed to predict them. We will review here existing computer approaches for the prediction of protein binding sites and hot‐spot residues, with a discussion on their applicability and limitations. © 2011 John Wiley & Sons, Ltd. WIREs Comput Mol Sci 2011 1 680–698 DOI: 10.1002/wcms.45
A Numerical Study of Heat Transfer Mechanisms in Gas–Solids Flows Through Pipes Using a Coupled CFD and DEM Model

Abstract A two dimensional numerical model has been developed to simulate heat transfer in gas–solids flows through pipes, in which the gas phase is modelled as a continuum using the Computational Fluid Dynamics (CFD) approach and the solids phase is modelled by the Discrete Element Method (DEM). This allows interactions between gas, particles, and pipe wall to be accounted at the scale of individual particles and convective and conductive heat transfers to be calculated using local gas and solids parameters. The predicted changes to the flow structures and the various heat transfer mechanisms due to the presence of particles were analyzed and compared with other workers' findings. This study has quantitatively demonstrated the crucial effect of particle transverse motion on heat transfers due firstly to the thermal energy transport by rebounding particles and secondly to the modification of the fluid thermal boundary layer characteristics.