Miracle-dz/UniFAR-FTUs huggingface dataset:
Crystal structure of 2-chloro-N-[5-(4-fluorophenyl)-1,3,4- thiadiazol-2-yl]-nicotinamide, C14H8ClFN4OS

C14H8ClFN4OS, monoclinic, P121/c1 (no. 14), a = 7.451(4) Å, b = 19.628(9) Å, c = 10.519(5) Å, . = 110.137(7)°, V = 1444.4 Å, Z = 4, Rgt(F) = 0.039, wRref(F) = 0.098, T = 298 K. Source of material N,N-dicyclohexylcarbodiimide (5.7 mmol) was added to a cooled solution of 2-chloropyridine-3-carboxylic acid (5.6 mmol) and N-hydroxysuccinimide (5.6 mmol) in freshly distilled dioxane (30 ml). The reaction mixture was stirred overnight at room temperature. The insoluble material was filtered off and washed with cold dioxane. 5-(4-Fluorophenyl)-1,3,4-thiadiazol-2-amine (5.5 mmol) was added to the filtrate and the reaction mixture was stirred for 48 h at room temperature. The solvent was removed under reduced pressure. The residual was dissolved in ethyl acetate and the insoluble material was filtered off. The filtrate was washed successively with saturated Na2CO3 solution (20 ml), water (20 ml), 0.1 M HCl (20 ml) and water (20 ml). The organic layer evaporated in vacuo, the residual was recrystallized from methanol. Colorless block-shaped single crystals of the title compound suitable for X-ray diffraction analysis precipitated after several days (m.p. 199 201 °C). IR, H-NMR and ESI-MS data are available in the CIF. Experimental details H atoms were positioned geometrically and refined using a riding model using Uiso(H) = 1.2 Ueq(C) for CH and CH2 groups and Uiso(H) = 1.5 Ueq(C) for CH3 groups. Discussion Recently, we have reported a few 1,3,4-thiadiazole compounds [1,2]. Some of the 1,3,4-thiadiazole derives have been found to have pharmacological and antitumor properties [3,4]. The molecule of the title compound displays a trans configuration with respect to the C=O and N—H bonds (figure, top). The planes of the phenyl ring and the 1,3,4-thiadiazole ring are not parallel with the dihedral angle of 4.20(2)°. The dihedral angle between the phenyl ring and the pyridyl ring is 45.83(4)°. The structure displays intermolecular N−H···N, C−H···O, and C− H···S hydrogen bonding (figure, bottom). All the bond lengths are within normal ranges and comparable to the values observed in the similar compounds [5-7]. Z. Kristallogr. NCS 224 (2009) 201-202 / DOI 10.1524/ncrs.2009. 0090 201 © by Oldenbourg Wissenschaftsverlag, München Crystal: colorless block, size 0.078 × 0.087 × 0.250 mm Wavelength: Mo K0 radiation (0.71073 Å) &: 4.26 cm−1 Diffractometer, scan mode: Bruker SMART CCD, +/1 2"max: 50° N(hkl)measured, N(hkl)unique: 8573, 2492 Criterion for Iobs, N(hkl)gt: Iobs > 2 ! (Iobs), 1599 N(param)refined: 203 Programs: SHELXS-97 [8], SHELXL-97 [9] Table 1. Data collection and handling.
Effect of Organic Loading Rate on Aerobic Granulation. I: Reactor Performance

The effect of organic loading rate (OLR) on the aerobic granulation process was investigated using laboratory-scale sequential aerobic sludge blanket reactors (SASBRs). Reactors R1, R2, R3, and R4 were operated at OLRs of 1, 2, 4 and 8kg chemical oxygen demand (COD)/m3day, respectively. Aerobic granules could not be formed at the relatively low OLRs in R1 and R2. Stable aerobic granules were successfully cultivated at the mid-range OLR of 4kg COD/m3day tested in Reactor R3. These granules first appeared 14 days after startup and eventually grew to become the dominant form of biomass in R3. The granular biomass stabilized at a mixed liquor volatile suspended solids (MLVSS) concentration of 12,000mg/L, with a food-to-microorganism (F/M) ratio of 0.33kg COD/kg MLVSSday and a mean cell residence time of 31.1 days. Aerobic granules were first observed on Day 18 in Reactor R4, which operated at the highest OLR tested of 8kg COD/m3day. However, these granules were unstable and eventually washed out of R4. The be.
Kinetics and mechanism of ligand substitution reactions of pentacyanoferrate(II) complexes with bridging N-heterocyclic dications in aqueous media

Three series of N-heterocyclic dicationic ligands, [R(CH 2 ) n R] 2+ , [R(o-xyl)R] 2+ , and [R(p-xyl)R] 2+ , where R= pyrazine (pyz, n=3-8), 4,4'-bipyridine (bpy, n=1-8), and trans-1,2-bis(4-pyridyl)ethylene (bpe, n=1-8), have been synthesized by the reaction of the N-heterocycle with the appropriate α,ω-dibromoalkane, α,α'-dibromo-o- xylene, or α,α'-dibromo-p-xylene. In addition, ligands with R=3-methyl- and 3-aminopyrazine, in which the free N donor atom is sterically hindered, have been prepared
Effects of Gallium Doping in Garnet-Type Li7La3Zr2O12 Solid Electrolytes

Garnet-type Li7La3Zr2O12 (LLZrO) is a candidate solid electrolyte material that is now being intensively optimized for application in commercially competitive solid state Li+ ion batteries. In this study we investigate, by force-field-based simulations, the effects of Ga3+ doping in LLZrO. We confirm the stabilizing effect of Ga3+ on the cubic phase. We also determine that Ga3+ addition does not lead to any appreciable structural distortion. Li site connectivity is not significantly deteriorated by the Ga3+ addition (>90% connectivity retained up to x = 0.30 in Li7–3xGaxLa3Zr2O12). Interestingly, two compositional regions are predicted for bulk Li+ ion conductivity in the cubic phase: (i) a decreasing trend for 0 ≤ x ≤ 0.10 and (ii) a relatively flat trend for 0.10 < x ≤ 0.30. This conductivity behavior is explained by combining analyses using percolation theory, van Hove space time correlation, the radial distribution function, and trajectory density.
Behavior Dynamics in Media-Sharing Social Networks: Introduction

In large-scale media-sharing social networks, where millions of users create, share, link and reuse media content, there are clear challenges in protecting content security and intellectual property, and in designing scalable and reliable networks capable of handling high levels of traffic. This comprehensive resource demonstrates how game theory can be used to model user dynamics and optimize design of media-sharing networks. It reviews the fundamental methodologies used to model and analyze human behavior, using examples from real-world multimedia social networks. With a thorough investigation of the impact of human factors on multimedia system design, this accessible book shows how an understanding of human behavior can be used to improve system performance. Bringing together mathematical tools and engineering concepts with ideas from sociology and human behavior analysis, this one-stop guide will enable researchers to explore this emerging field further and ultimately design media-sharing systems with more efficient, secure and personalized services.
Spatial Distribution Measurement of Ions Surrounding an Alpha Source using a New Micro-ionization Chamber

Recently, a new alpha radioactivity measurement technique was proposed, which directly measures ions surrounding alpha radioactivity. In order to implement this technique, a better understanding of ion's behavior is required. We have developed a micro-ionization chamber with multi-channel charge-integrating ASICs (Application Specific Integrated Circuit). In this study, we will introduce the design of the micro-ionization chamber and show first results from ion measurements using an 241 Am alpha source. When we increase the electric field, the spatial distribution of ions exhibited two different components. Simulation calculations were also performed to account for these components.
The Impact of Passivation Layers on the Negative Bias Temperature Illumination Instability of Ha-In-Zn-O TFT

We systematically investigated the role of the SiO x and/or SiON x passivation layer in the amorphous hafnium indium zinc oxide (HIZO) thin film transistors (TFTs) under a negative bias temperature illumination stress (NBTIS) condition. The device instability of the TFTs with a SiO x passivation layer [threshold voltage shift (ΔV th ) ~ -6.5 V] is better than that of the TFTs with a SiON x passivation layer (ΔV th ~ -8.5 V) in the atmosphere. However, the devices with the SiO, passivation layer showed different instabilities in the atmosphere (-6.5 V) and N 2 ambient (-5.5 V). The film analysis demonstrated the higher water permeability of the SiO x film and higher hydrogen content of the SiON x films, suggesting the existence of not only water related positive charge traps but also hydrogen related positive charge traps under NBTIS conditions. After including the SiO x (inner)/SiON x (outer) passivation layers, the instability of the amorphous HIZO device was drastically improved by the suppression of the positive charge trapping sites under the NBTIS conditions.
Harvest impacts on forest outflow in coastal North Carolina

Ditch networks are common in coastal North Carolina to improve drainage necessary for crop and timber production. Forest outflow at three locations in a managed loblolly pine (Pinus taeda L.) forest with artificial drainage was monitored during 1986 to 1994 to evaluate how harvest and other normal silvicultural operations affect annual and seasonal outflow characteristics. Increased outflow and small increases in nutrient concentrations occurred following tree harvest; N concentrations for inorganic and organic fractions increased by 0.09 to 0.14 and 0.24 to 0.26 mg L -1 , respectively, while total P increased by 0 to 0.07 mg L -1 . For a 3-yr period beginning at harvest, increases in annual outflow, N export, and P export were 111 to 164 mm, 2.1 to 2.2 kg N ha -1 yr -1 , and 0.12 to 0.36 kg P ha -1 yr -1 , respectively, compared with baseline levels. Outflow and nutrient concentrations returned to baseline levels within 2 to 3 yr. Negligible change in the total suspended solids (TSS) concentration occurred following harvest and site preparation. On a landscape scale, these relatively small increases in annual nutrient exports associated with harvest and site preparation are further reduced to 4 to 7% above baseline levels when placed in the context of a 30- to 35-yr growth cyde for loblolly pine in coastal North Carolina.
Sorption of Radiocaesium onto Powdered and Compacted Rectorite Studied by Batch and Capillary Methods

The sorption of radiocaesium onto Na-rectorite as a function of pH value under ambient conditions was studied by batch and capillary methods. The results indicated that the sorption of Cs+ ions was dependent on the ionic strength and, to a lesser extent, on the pH value. The distribution coefficients for Cs+ ion sorption onto powdered rectorite (as determined via the batch technique) were much higher than those of Cs+ ions onto compacted rectorite (as determined by capillary test), thereby suggesting that the sorption of Cs+ ions onto rectorite was strongly dependent on the density of rectorite, i.e. the interlaminary space of the compacted rectorite contributes significantly on Cs+ ion sorption. The distribution coefficients calculated from theoretical calculations, experimental measurements and the diffusion coefficients of Cs+ ions were compared and discussed in detail. The sorption and diffusion mechanisms in compacted rectorite were also discussed.
Sonic Spray Ionization Method for Atmospheric Pressure Ionization Mass Spectrometry

We have developed a novel spray ionization method for interfaces in capillary electrophoresis/mass spectrometry and liquid chromatography/mass spectrometry. This method is called sonic spray ionization. In this method it is not necessary to apply an electric field to the capillary of the ion source, which operates at room temperature. A solution in methanol and water from a fused-silica capillary is sprayed under atmospheric pressure with nitrogen gas flow coaxial to the capillary
MODELLING OF THE SOLVENT-DEOILING PROCESS OF WAXES BY CONTINUOUS THERMODYNAMICS

ABSTRACT Industrial waxes as petroleum slack waxes are multicomponent mixtures of mainly paraffinic species. Usually, for application the oily components of the waxes are undesired. Therefore, separation processes are needed which, in some cases, base on a solvent-deoiling process. Modelling such a process is the aim of this paper. For this purpose the solid–liquid equilibrium of a wax–solvent system is considered. To take into account the polydispersity of the wax continuous thermodynamics is applied. We assume the wax to consist of n-alkanes and of non-n-alkanes including all the other types of paraffinic species. Corresponding to that, the composition of both types of alkanes is described by separate Gaussian distributions with respect to the number of carbon atoms. The model requires information about how the molar enthalpy and entropy of fusion for both kinds of alkanes depend on the number of carbon atoms. Restricting to the interesting range 20–50 of the number of carbon atoms we assume linear relations The lower values of the enthalpy and entropy of fusion for the non-n-alkanes compared to those of the n-alkanes are described by the so-called degree of isomerization and cyclization. This quantity correlates to the refraction index that is easy available. The model needs only one interaction parameter to fit. We show experimental and calculated results for three systems consisting of a slack wax and a solvent mixture of 1,2-dichloroethane and toluene. The model is able to describe reasonably the enrichment of n-alkanes for the deoiled wax and the opposite for the the oily phase.
Functional diversity of soil microbial communities in response to tillage and crop residue retention in an eroded Loess soil

Abstract This study reports the effects of a long-term tillage and crop residue experiment on the soil microbial ecology of a Loess soil located in Gansu Province, western China. Tillage and residue management treatments were imposed on a nine-year continuous rotation of maize (Zea mays L. cv Zhongdan No. 2), winter wheat (Triticum aestivum L. cv Xifeng No. 24) and soybean (Glycine max L. cv Fengshou No. 12). After nine years, there were significant effects on topsoil (0–10 cm) carbon, nitrogen, microbial activity, microbial composition and function. The retention of crop residues compared to residue removal significantly improved all measures of chemical and biological soil fertility. The values of average well color development (AWCD), a measure of the metabolic utilization of organic compounds, for the residue retention treatments were always higher than those with residue removal treatments, and the differences increased with increasing incubation time. Principal component analysis indicated that crop residue retention significantly altered topsoil microbial activity and community functional diversity. Our research clearly demonstrates that retention of crop residues significantly enhances soil microbial metabolic capacity, compared to no tillage, and can therefore contribute to sustainable agriculture on the Loess Plateau. Promotion of conservation agriculture has the potential to rehabilitate soil fertility and improve agricultural sustainability and food security on the region.
NUTRIENT VALUE OF ANIMAL MANURES IN FRONT OF ENVIRONMENTAL HAZARDS

The increment of the industrial farms in the Southeast of Spain represents an opportunity to reuse animal manures in arid and semiarid soils, as a source of nutrients and organic matter. However, there are diverse components in their composition potentially dangerous for the environment from the different management activities in the industrial farms, especially heavy metals and salinity. In this experiment, 48 different types of manures from horse, cow, calf, pig, sheep, goat, rabbit, fowl, chicken, ostrich, turkey and earthworm were evaluated on total nutrient content, specially N and P. We also monitored the salt content and the presence of the heavy metals Cd, Hg, Pb, Cr and Ni as main environmental hazards for agricultural soils. We tested a nitric acid digestion for a rapid sample preparation using electro thermal energy (microwave), with very good efficiency on metal recovery.
The Tragetry of Satisfactions in Secondary Schools: The Perspective of Teacher's Performance in Nigeria

This study examined family satisfaction and job satisfaction as correlates of teachers’ job performance in Ekiti State secondary schools. Descriptive research design of the survey type was adopted for the study. The population of this study comprised of all the 7573 teachers and 179 principals in 179 public secondary schools in Ekiti State. The sample for the study comprised of 720 teachers and 72 principals selected from 72 public secondary schools in Ekiti State using multistage sampling procedure which include simple random, stratified random sampling techniques. Two sets of structured questionnaire titled “Family Satisfaction and Job Satisfaction Questionnaire (FSJSQ)” and “Teachers’ Job Performance Questionnaire (TJPQ)” were used for this study. The experts determined the appropriateness of the instruments in measuring what is supposed to measure and ensured that the instrument contained the appropriate items that could actually elicit the intended responses on the family satisfaction and job satisfaction in order to meet the face and content validity. To ensure the reliability of the instrument, the test-retest method was adopted and the instruments yielded a reliability coefficient of 0.65 and 0.75 for FSJSQ and TJPQ respectively. The instruments were adjudged to be reliable for the study. All the hypotheses formulated were tested at 0.05 level of significance. The findings from the study showed that there was a significant relationship between family satisfaction and job performance(r=0.275) at p<0.05, there was a significant relationship between job satisfaction and job performance (r=0.366) at p<0.05). The study concluded that job satisfaction and family satisfaction had significant impact on teachers’ job performance. It was therefore recommended that the government should prioritize teachers’ welfare through prompt payment of salaries and other fringe benefits, which will improve the performance of teachers in the school system.
Produtividade de três cultivares de cana-de-açúcar sob manejos de sequeiro e irrigado por gotejamento

This study aimed to evaluate the effect of drip irrigation technology in different sugarcane varieties in two crop cycles (plant cane and ratoon). The experimental design was in completly randomized blocks, in split-plot with four replications, constituted by three sugarcane genotypes: RB867515; RB855536 and SP80-3280 and two crop management: drip irrigation system and rainfed system, totalizing six treatments. The first cycle lasted for 336 days, with rainfall of 1,480 mm. The volume of water provided by the system of drip irrigation was 400 mm, totaling 1,880 mm. The second cycle lasted for 365 days, the volume of water through rainfall was 1,394 mm, added to 320 mm provided by the system of irrigation, totaled 1,714 mm. Interaction between management and cultivars was found significant for the variables: productivity of stalks (TCH) and sugar yield (TPH), in which the largest difference was observed for cultivar SP80-3280. There was significant response to drip irrigation, on average the increase of production of stalks and sugar was 24 and 23%, respectively.
Simple synthesis of graphitic ordered mesoporous carbon supports using natural seed fat

A simple one-step solid–liquid grinding/templating route was firstly proposed to synthesize graphitic ordered mesoporous carbons by using natural seed fat as a carbon precursor, and the prepared carbon materials were used as novel supports for TiO2 catalysts and showed a superior photocatalytic performance in the photoreduction of CO2 with H2O.
Vibrational analysis of palygorskite and sepiolite

Lattice dynamic calculations for the sepiolite and palygorskite structures using polarized Raman and FTIR spectra provide a fundamental basis for interpreting spectral features by assigning vibrational modes. The Si-O stretch and O-Si-O bond bending force constants determined for palygorskite are similar to equivalent values calculated previously for other phyllosilicates. The Mg-O bond stretch values, on the other hand, are about half of those determined for the equivalent Al-O and Mg-O bond stretch environments in other phyllosilicates, suggesting that the bonding within the octahedral ribbons in palygorskite and sepiolite is weaker than that in the continuous octahedral sheets in micas. The weaker bonding allows more flexible octahedral environments in palygorskite and sepiolite, giving rise to higher probabilities for cation substitutions and vacancies relative to the micas. Above ∼700 cm−1 in the IR and 750 cm−1 in the Raman spectra, the eigenmodes are dominated by atomic displacements within the silicate sheets. Below 700 cm−1 the eigenmodes become mixed with motions among the Mg octahedra and the silicate sheets; the eigenmodes assigned to the most prominent peaks in the Raman spectra (near 700 cm−1) belong to this group. As mode frequencies decrease, the corresponding eigenmodes evolve from more localized Mg-O stretch, O-Mg-O bend and O-Si-O bend motions to longer-range motions such as silicate sheet deformations caused by silicate tetrahedra rotation and silicate sheet shearing around the Mg-octahedral sheets.
Water‐soluble polymers for hostile environment enhanced oil recovery applications

This paper describes polymerization and properties of a number of water-soluble polymers suitable for enhanced oil recovery applications. The polymers described here can tolerate long-term exposure to hostile environment conditions of elevated temperatures and high salinity and hardness levels encountered in deeper petroleum reservoirs. The stable polymers reported here, in principle contain two or more of the following monomers: acrylamide, N-vinyl-2-pyrrolidone, sodium 2-acrylamido-2-methylpropanesulfonate and N,N-dimethylacrylamide in proper ratios. The polymers reported here can be used directly to increase the viscosity of the injected water and consequently reducing its mobility to recover additional oil from petroleum reservoirs. Alternatively, these polymers can be used in combination with a suitable crosslinker to produce gels in-situ to block high permeability channels or fractures under hostile environment applications.
All-Solid-State Potentiometric Sensors for Potassium and Sodium Based on Poly(pyrrole) Solid Contact

Potentiometric sensors for potassium or sodium with internal poly(pyrrole) contact and plastic PVC membrane comprising commercially used ionophores were developed and investigated. The all-solid-state electrodes obtained exhibit Nernstian responses and stability superior over the coated wire electrodes. In the case of both electrodes, selectivity coefficients are slightly better compared to those of internal solution electrodes. The dependence of selectivity on the contacting layer ion-exchange properties was observed. The all-solid-state electrodes obtained were successfully applied in standard serum analysis.
Variance Reduced Brownian Dynamics Simulations

Brownian dynamics simulations can be made more efficient by incorporating the idea of importance sampling. By introducing and compensating a bias in favor of those configurations which mainly contribute to the average of a given quantity of interest, one can considerably reduce the variance of the stochastic simulation results. This idea can be applied to general stochastic differential quations of Motion and is hence not restricted to Brownian dynamics simulations. The construction of variance reduced Simulations requires an approximate understanding of the dynamics described by the underlying stochastic differential equation. The basic procedure is first developed in general and then illustrated for the example of a Hookean dumbbell solution in start up of steady shear flow. Particular emphasis is put on the development of a clearly structured formulation of the procedure which immediately allows for variance reduced simulations of nonlinear models. Possible applications in polymer kinetic theory and in the flow calculation of viscoelastic liquids are discussed.